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 16:33:02 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 3683.9 COOR>REMARK E-NOE_restraints: 49.7507 COOR>REMARK E-CDIH_restraints: 5.30596 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.603464E-02 COOR>REMARK RMS-CDIH_restraints: 0.686126 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 1 4 29 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 16:23:53 created by user: COOR>ATOM 1 HA MET 1 1.614 -0.705 -1.922 1.00 0.00 COOR>ATOM 2 CB MET 1 2.028 1.397 -1.869 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: waterrefine20.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.264000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.396000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.928000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.677000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 58.767000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.830000 X-PLOR>evaluate ($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= 1978(MAXA= 36000) NBOND= 1996(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 134(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2626(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 350(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2098(MAXA= 36000) NBOND= 2076(MAXB= 36000) NTHETA= 3652(MAXT= 36000) NGRP= 174(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2746(MAXA= 36000) NBOND= 2508(MAXB= 36000) NTHETA= 3868(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2257(MAXA= 36000) NBOND= 2182(MAXB= 36000) NTHETA= 3705(MAXT= 36000) NGRP= 227(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2614(MAXB= 36000) NTHETA= 3921(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2437(MAXA= 36000) NBOND= 2302(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 2734(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2632(MAXA= 36000) NBOND= 2432(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3280(MAXA= 36000) NBOND= 2864(MAXB= 36000) NTHETA= 4046(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2870(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2870(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2641(MAXA= 36000) NBOND= 2438(MAXB= 36000) NTHETA= 3833(MAXT= 36000) NGRP= 355(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3289(MAXA= 36000) NBOND= 2870(MAXB= 36000) NTHETA= 4049(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2462(MAXB= 36000) NTHETA= 3845(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2894(MAXB= 36000) NTHETA= 4061(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2710(MAXA= 36000) NBOND= 2484(MAXB= 36000) NTHETA= 3856(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3358(MAXA= 36000) NBOND= 2916(MAXB= 36000) NTHETA= 4072(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 2984(MAXB= 36000) NTHETA= 4106(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2666(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3098(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 685(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2778(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 2796(MAXB= 36000) NTHETA= 4012(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 2950(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 4305(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3469(MAXA= 36000) NBOND= 2990(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3422(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3595(MAXA= 36000) NBOND= 3074(MAXB= 36000) NTHETA= 4151(MAXT= 36000) NGRP= 673(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4243(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 4367(MAXT= 36000) NGRP= 889(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 4172(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 4388(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3814(MAXA= 36000) NBOND= 3220(MAXB= 36000) NTHETA= 4224(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3652(MAXB= 36000) NTHETA= 4440(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 3752(MAXB= 36000) NTHETA= 4490(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 3866(MAXB= 36000) NTHETA= 4547(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 4391(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 4391(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4381(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 4413(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5029(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 4629(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4414(MAXA= 36000) NBOND= 3620(MAXB= 36000) NTHETA= 4424(MAXT= 36000) NGRP= 946(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5062(MAXA= 36000) NBOND= 4052(MAXB= 36000) NTHETA= 4640(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 4474(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5212(MAXA= 36000) NBOND= 4152(MAXB= 36000) NTHETA= 4690(MAXT= 36000) NGRP= 1212(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4508(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 4724(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3788(MAXB= 36000) NTHETA= 4508(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4220(MAXB= 36000) NTHETA= 4724(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5383(MAXA= 36000) NBOND= 4266(MAXB= 36000) NTHETA= 4747(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4903(MAXA= 36000) NBOND= 3946(MAXB= 36000) NTHETA= 4587(MAXT= 36000) NGRP= 1109(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5773(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5347(MAXA= 36000) NBOND= 4242(MAXB= 36000) NTHETA= 4735(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5995(MAXA= 36000) NBOND= 4674(MAXB= 36000) NTHETA= 4951(MAXT= 36000) NGRP= 1473(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 5569(MAXA= 36000) NBOND= 4390(MAXB= 36000) NTHETA= 4809(MAXT= 36000) NGRP= 1331(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 4822(MAXB= 36000) NTHETA= 5025(MAXT= 36000) NGRP= 1547(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5746(MAXA= 36000) NBOND= 4508(MAXB= 36000) NTHETA= 4868(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6394(MAXA= 36000) NBOND= 4940(MAXB= 36000) NTHETA= 5084(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5869(MAXA= 36000) NBOND= 4590(MAXB= 36000) NTHETA= 4909(MAXT= 36000) NGRP= 1431(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6517(MAXA= 36000) NBOND= 5022(MAXB= 36000) NTHETA= 5125(MAXT= 36000) NGRP= 1647(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 4937(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 5153(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5971(MAXA= 36000) NBOND= 4658(MAXB= 36000) NTHETA= 4943(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5090(MAXB= 36000) NTHETA= 5159(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4670(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5102(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4670(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5102(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4670(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5102(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4670(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5102(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4670(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1471(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5102(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1687(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5118(MAXB= 36000) NTHETA= 5173(MAXT= 36000) NGRP= 1695(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(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= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(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 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 3 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 6 atoms have been selected out of 6013 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 6013 SELRPN: 2 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 6013 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6013 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 6013 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 6013 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6013 SELRPN: 1960 atoms have been selected out of 6013 SELRPN: 1960 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12159 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 574081 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10936.047 grad(E)=57.522 E(BOND)=185.774 E(ANGL)=80.367 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2070.065 E(ELEC)=-14331.217 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11026.601 grad(E)=57.264 E(BOND)=189.552 E(ANGL)=85.852 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2061.254 E(ELEC)=-14422.224 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11201.935 grad(E)=57.104 E(BOND)=294.493 E(ANGL)=236.252 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2024.982 E(ELEC)=-14816.625 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11398.656 grad(E)=56.887 E(BOND)=439.909 E(ANGL)=146.576 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1996.656 E(ELEC)=-15040.761 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11486.104 grad(E)=56.950 E(BOND)=717.681 E(ANGL)=90.749 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1964.934 E(ELEC)=-15318.432 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11764.241 grad(E)=56.875 E(BOND)=767.404 E(ANGL)=94.205 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1962.258 E(ELEC)=-15647.072 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-11935.314 grad(E)=57.226 E(BOND)=1123.035 E(ANGL)=120.428 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1974.699 E(ELEC)=-16212.441 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12357.639 grad(E)=57.837 E(BOND)=945.839 E(ANGL)=195.281 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2014.964 E(ELEC)=-16572.687 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12359.240 grad(E)=57.714 E(BOND)=946.698 E(ANGL)=176.893 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2010.658 E(ELEC)=-16552.452 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-12823.526 grad(E)=57.253 E(BOND)=893.547 E(ANGL)=163.839 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2048.981 E(ELEC)=-16988.857 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12823.737 grad(E)=57.231 E(BOND)=891.486 E(ANGL)=158.456 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2047.487 E(ELEC)=-16980.129 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12992.001 grad(E)=57.009 E(BOND)=603.202 E(ANGL)=133.146 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2036.159 E(ELEC)=-16823.472 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13001.205 grad(E)=56.875 E(BOND)=641.718 E(ANGL)=113.081 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2037.783 E(ELEC)=-16852.751 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13079.162 grad(E)=56.789 E(BOND)=542.519 E(ANGL)=94.488 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2034.554 E(ELEC)=-16809.688 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13096.850 grad(E)=56.851 E(BOND)=488.211 E(ANGL)=100.565 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2032.591 E(ELEC)=-16777.181 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13164.871 grad(E)=56.902 E(BOND)=413.709 E(ANGL)=187.169 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2018.007 E(ELEC)=-16842.720 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13166.743 grad(E)=56.851 E(BOND)=422.038 E(ANGL)=165.947 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2019.827 E(ELEC)=-16833.520 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13279.164 grad(E)=56.820 E(BOND)=371.022 E(ANGL)=158.397 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2013.924 E(ELEC)=-16881.472 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-13381.602 grad(E)=57.006 E(BOND)=376.716 E(ANGL)=154.727 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2013.839 E(ELEC)=-16985.848 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574257 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-13638.928 grad(E)=57.029 E(BOND)=524.020 E(ANGL)=127.023 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1992.787 E(ELEC)=-17341.721 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13648.641 grad(E)=57.144 E(BOND)=584.441 E(ANGL)=142.019 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1992.721 E(ELEC)=-17426.786 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13656.139 grad(E)=57.401 E(BOND)=1046.717 E(ANGL)=197.529 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1972.142 E(ELEC)=-17931.491 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-13784.796 grad(E)=56.804 E(BOND)=763.005 E(ANGL)=99.681 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1977.569 E(ELEC)=-17684.015 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-13830.566 grad(E)=56.770 E(BOND)=696.619 E(ANGL)=97.353 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1975.006 E(ELEC)=-17658.508 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-13869.594 grad(E)=56.839 E(BOND)=604.036 E(ANGL)=102.722 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1970.526 E(ELEC)=-17605.842 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13922.198 grad(E)=56.996 E(BOND)=550.698 E(ANGL)=166.266 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1988.374 E(ELEC)=-17686.500 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13931.969 grad(E)=56.853 E(BOND)=560.516 E(ANGL)=129.754 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=1982.671 E(ELEC)=-17663.874 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14012.983 grad(E)=56.863 E(BOND)=537.640 E(ANGL)=146.839 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2012.039 E(ELEC)=-17768.465 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14024.687 grad(E)=56.947 E(BOND)=546.254 E(ANGL)=167.166 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2033.296 E(ELEC)=-17830.368 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-14094.039 grad(E)=56.863 E(BOND)=504.956 E(ANGL)=111.955 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2055.190 E(ELEC)=-17825.103 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14097.770 grad(E)=56.802 E(BOND)=509.782 E(ANGL)=108.769 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2050.772 E(ELEC)=-17826.056 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14148.996 grad(E)=56.770 E(BOND)=517.374 E(ANGL)=104.087 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2058.506 E(ELEC)=-17887.928 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-14227.195 grad(E)=56.908 E(BOND)=614.719 E(ANGL)=131.427 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2096.972 E(ELEC)=-18129.278 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574773 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14270.420 grad(E)=57.129 E(BOND)=803.288 E(ANGL)=158.091 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2144.865 E(ELEC)=-18435.629 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-14307.673 grad(E)=56.851 E(BOND)=703.343 E(ANGL)=118.362 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2121.177 E(ELEC)=-18309.519 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14405.796 grad(E)=56.783 E(BOND)=620.448 E(ANGL)=104.174 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2140.926 E(ELEC)=-18330.308 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-14445.458 grad(E)=56.868 E(BOND)=573.011 E(ANGL)=107.687 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2167.666 E(ELEC)=-18352.787 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-14386.337 grad(E)=57.444 E(BOND)=593.461 E(ANGL)=277.768 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2214.312 E(ELEC)=-18530.842 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-14505.209 grad(E)=56.814 E(BOND)=554.472 E(ANGL)=125.173 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2185.197 E(ELEC)=-18429.015 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-14555.082 grad(E)=56.767 E(BOND)=489.257 E(ANGL)=120.495 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2168.910 E(ELEC)=-18392.708 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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 | ------------------------------------------------------------------------------- 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 6013 X-PLOR> vector do (refx=x) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 574880 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 =-14555.082 grad(E)=56.767 E(BOND)=489.257 E(ANGL)=120.495 | | E(DIHE)=955.285 E(IMPR)=48.622 E(VDW )=2168.910 E(ELEC)=-18392.708 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=49.751 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14610.071 grad(E)=53.256 E(BOND)=487.647 E(ANGL)=120.357 | | E(DIHE)=955.287 E(IMPR)=48.560 E(VDW )=2116.027 E(ELEC)=-18392.865 | | E(HARM)=0.001 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=49.621 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14976.815 grad(E)=30.958 E(BOND)=473.633 E(ANGL)=119.268 | | E(DIHE)=955.304 E(IMPR)=48.007 E(VDW )=1767.362 E(ELEC)=-18394.246 | | E(HARM)=0.055 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=48.621 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-15286.954 grad(E)=15.027 E(BOND)=451.694 E(ANGL)=118.020 | | E(DIHE)=955.325 E(IMPR)=47.096 E(VDW )=1482.971 E(ELEC)=-18396.455 | | E(HARM)=0.352 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=49.046 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-15430.168 grad(E)=10.101 E(BOND)=430.475 E(ANGL)=117.536 | | E(DIHE)=955.333 E(IMPR)=46.157 E(VDW )=1360.219 E(ELEC)=-18398.676 | | E(HARM)=0.959 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=53.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15501.102 grad(E)=8.469 E(BOND)=409.245 E(ANGL)=118.080 | | E(DIHE)=955.321 E(IMPR)=45.141 E(VDW )=1304.337 E(ELEC)=-18401.049 | | E(HARM)=2.012 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=61.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15566.368 grad(E)=6.720 E(BOND)=374.229 E(ANGL)=115.044 | | E(DIHE)=954.645 E(IMPR)=42.060 E(VDW )=1290.153 E(ELEC)=-18408.530 | | E(HARM)=2.116 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=59.792 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15667.648 grad(E)=5.230 E(BOND)=361.980 E(ANGL)=115.694 | | E(DIHE)=952.254 E(IMPR)=32.863 E(VDW )=1243.464 E(ELEC)=-18434.920 | | E(HARM)=3.039 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=54.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-15771.520 grad(E)=3.753 E(BOND)=361.432 E(ANGL)=111.513 | | E(DIHE)=949.780 E(IMPR)=23.942 E(VDW )=1198.320 E(ELEC)=-18472.514 | | E(HARM)=3.827 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=49.674 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15835.842 grad(E)=5.591 E(BOND)=428.614 E(ANGL)=117.615 | | E(DIHE)=945.909 E(IMPR)=17.241 E(VDW )=1134.324 E(ELEC)=-18531.458 | | E(HARM)=6.284 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=42.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-15988.346 grad(E)=5.601 E(BOND)=471.634 E(ANGL)=151.307 | | E(DIHE)=937.684 E(IMPR)=21.095 E(VDW )=1026.540 E(ELEC)=-18653.281 | | E(HARM)=15.564 E(CDIH)=10.502 E(NCS )=0.000 E(NOE )=30.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-15989.770 grad(E)=5.054 E(BOND)=458.355 E(ANGL)=145.632 | | E(DIHE)=938.385 E(IMPR)=20.477 E(VDW )=1034.863 E(ELEC)=-18642.639 | | E(HARM)=14.477 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=31.439 | | 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 574877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-16101.311 grad(E)=4.967 E(BOND)=458.526 E(ANGL)=185.779 | | E(DIHE)=930.604 E(IMPR)=25.991 E(VDW )=957.477 E(ELEC)=-18725.054 | | E(HARM)=26.779 E(CDIH)=13.019 E(NCS )=0.000 E(NOE )=25.569 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16101.848 grad(E)=4.656 E(BOND)=453.350 E(ANGL)=181.971 | | E(DIHE)=931.083 E(IMPR)=25.496 E(VDW )=961.919 E(ELEC)=-18719.765 | | E(HARM)=25.820 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=25.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16208.098 grad(E)=3.995 E(BOND)=407.500 E(ANGL)=207.343 | | E(DIHE)=925.776 E(IMPR)=32.403 E(VDW )=915.095 E(ELEC)=-18768.828 | | E(HARM)=38.357 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-16209.895 grad(E)=4.494 E(BOND)=410.289 E(ANGL)=213.339 | | E(DIHE)=925.053 E(IMPR)=33.641 E(VDW )=908.874 E(ELEC)=-18776.047 | | E(HARM)=40.560 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=23.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-16293.207 grad(E)=4.842 E(BOND)=386.031 E(ANGL)=235.928 | | E(DIHE)=921.744 E(IMPR)=42.312 E(VDW )=867.624 E(ELEC)=-18835.611 | | E(HARM)=58.707 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=22.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-16295.147 grad(E)=4.223 E(BOND)=379.722 E(ANGL)=231.292 | | E(DIHE)=922.135 E(IMPR)=41.025 E(VDW )=872.535 E(ELEC)=-18827.862 | | E(HARM)=56.029 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=22.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16376.632 grad(E)=3.821 E(BOND)=365.903 E(ANGL)=231.723 | | E(DIHE)=920.078 E(IMPR)=46.547 E(VDW )=843.094 E(ELEC)=-18881.666 | | E(HARM)=71.368 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=23.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16377.047 grad(E)=4.075 E(BOND)=368.937 E(ANGL)=232.750 | | E(DIHE)=919.930 E(IMPR)=47.025 E(VDW )=841.051 E(ELEC)=-18885.777 | | E(HARM)=72.692 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=23.643 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16447.210 grad(E)=3.995 E(BOND)=372.599 E(ANGL)=226.626 | | E(DIHE)=918.341 E(IMPR)=52.169 E(VDW )=821.106 E(ELEC)=-18953.809 | | E(HARM)=90.005 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=23.925 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16447.353 grad(E)=3.840 E(BOND)=370.209 E(ANGL)=226.252 | | E(DIHE)=918.408 E(IMPR)=51.917 E(VDW )=821.872 E(ELEC)=-18950.880 | | E(HARM)=89.175 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=23.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16519.599 grad(E)=3.357 E(BOND)=375.862 E(ANGL)=215.896 | | E(DIHE)=918.028 E(IMPR)=53.119 E(VDW )=811.278 E(ELEC)=-19025.365 | | E(HARM)=104.606 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=24.266 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16521.338 grad(E)=3.857 E(BOND)=384.637 E(ANGL)=216.434 | | E(DIHE)=917.974 E(IMPR)=53.458 E(VDW )=809.683 E(ELEC)=-19038.828 | | E(HARM)=107.705 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=24.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-16577.695 grad(E)=4.272 E(BOND)=413.398 E(ANGL)=211.403 | | E(DIHE)=917.589 E(IMPR)=55.221 E(VDW )=802.378 E(ELEC)=-19136.137 | | E(HARM)=128.509 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=26.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16581.152 grad(E)=3.434 E(BOND)=397.170 E(ANGL)=209.844 | | E(DIHE)=917.647 E(IMPR)=54.718 E(VDW )=803.419 E(ELEC)=-19117.298 | | E(HARM)=124.126 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=25.802 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16632.932 grad(E)=3.064 E(BOND)=404.049 E(ANGL)=199.672 | | E(DIHE)=917.349 E(IMPR)=55.085 E(VDW )=803.061 E(ELEC)=-19179.318 | | E(HARM)=137.312 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=27.017 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16634.237 grad(E)=3.494 E(BOND)=411.490 E(ANGL)=199.278 | | E(DIHE)=917.302 E(IMPR)=55.258 E(VDW )=803.197 E(ELEC)=-19190.904 | | E(HARM)=139.993 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16690.600 grad(E)=3.443 E(BOND)=416.786 E(ANGL)=193.273 | | E(DIHE)=917.333 E(IMPR)=54.943 E(VDW )=804.766 E(ELEC)=-19265.664 | | E(HARM)=156.236 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=28.788 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16690.808 grad(E)=3.637 E(BOND)=419.554 E(ANGL)=193.509 | | E(DIHE)=917.339 E(IMPR)=54.966 E(VDW )=804.950 E(ELEC)=-19270.519 | | E(HARM)=157.386 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=28.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16748.136 grad(E)=3.381 E(BOND)=414.271 E(ANGL)=194.225 | | E(DIHE)=916.571 E(IMPR)=55.608 E(VDW )=807.184 E(ELEC)=-19347.216 | | E(HARM)=177.076 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=30.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16748.144 grad(E)=3.415 E(BOND)=414.679 E(ANGL)=194.362 | | E(DIHE)=916.563 E(IMPR)=55.627 E(VDW )=807.229 E(ELEC)=-19348.125 | | E(HARM)=177.330 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=30.330 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16796.962 grad(E)=3.335 E(BOND)=398.806 E(ANGL)=199.447 | | E(DIHE)=914.854 E(IMPR)=55.122 E(VDW )=812.012 E(ELEC)=-19407.134 | | E(HARM)=195.816 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=31.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16796.993 grad(E)=3.261 E(BOND)=398.294 E(ANGL)=199.093 | | E(DIHE)=914.895 E(IMPR)=55.123 E(VDW )=811.861 E(ELEC)=-19405.666 | | E(HARM)=195.322 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=31.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16840.199 grad(E)=3.227 E(BOND)=382.098 E(ANGL)=202.856 | | E(DIHE)=913.468 E(IMPR)=55.623 E(VDW )=820.780 E(ELEC)=-19461.138 | | E(HARM)=212.167 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=31.420 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16840.229 grad(E)=3.155 E(BOND)=381.670 E(ANGL)=202.578 | | E(DIHE)=913.503 E(IMPR)=55.601 E(VDW )=820.524 E(ELEC)=-19459.710 | | E(HARM)=211.703 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=31.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16880.588 grad(E)=3.056 E(BOND)=377.064 E(ANGL)=205.165 | | E(DIHE)=911.657 E(IMPR)=56.339 E(VDW )=829.621 E(ELEC)=-19521.211 | | E(HARM)=227.344 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=30.946 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.648 grad(E)=3.155 E(BOND)=377.995 E(ANGL)=205.531 | | E(DIHE)=911.587 E(IMPR)=56.380 E(VDW )=830.019 E(ELEC)=-19523.663 | | E(HARM)=228.010 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=30.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16926.734 grad(E)=2.934 E(BOND)=387.331 E(ANGL)=205.148 | | E(DIHE)=908.910 E(IMPR)=55.752 E(VDW )=837.179 E(ELEC)=-19599.501 | | E(HARM)=244.795 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=30.317 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16927.605 grad(E)=3.309 E(BOND)=393.231 E(ANGL)=206.360 | | E(DIHE)=908.510 E(IMPR)=55.712 E(VDW )=838.495 E(ELEC)=-19611.476 | | E(HARM)=247.653 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=30.249 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17175.258 grad(E)=3.360 E(BOND)=393.231 E(ANGL)=206.360 | | E(DIHE)=908.510 E(IMPR)=55.712 E(VDW )=838.495 E(ELEC)=-19611.476 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=30.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17184.377 grad(E)=2.794 E(BOND)=388.184 E(ANGL)=205.287 | | E(DIHE)=908.523 E(IMPR)=55.785 E(VDW )=836.494 E(ELEC)=-19612.882 | | E(HARM)=0.004 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=30.845 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17203.752 grad(E)=2.162 E(BOND)=384.022 E(ANGL)=202.254 | | E(DIHE)=908.584 E(IMPR)=56.153 E(VDW )=828.348 E(ELEC)=-19619.459 | | E(HARM)=0.122 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=33.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17222.138 grad(E)=1.501 E(BOND)=384.216 E(ANGL)=198.243 | | E(DIHE)=908.279 E(IMPR)=55.935 E(VDW )=820.902 E(ELEC)=-19629.311 | | E(HARM)=0.257 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=37.615 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17230.693 grad(E)=2.115 E(BOND)=393.790 E(ANGL)=195.019 | | E(DIHE)=907.895 E(IMPR)=55.767 E(VDW )=813.651 E(ELEC)=-19641.876 | | E(HARM)=0.603 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=43.106 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-17256.144 grad(E)=2.230 E(BOND)=400.778 E(ANGL)=191.132 | | E(DIHE)=906.443 E(IMPR)=57.405 E(VDW )=806.684 E(ELEC)=-19673.018 | | E(HARM)=1.726 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=50.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-17256.149 grad(E)=2.198 E(BOND)=400.436 E(ANGL)=191.121 | | E(DIHE)=906.463 E(IMPR)=57.379 E(VDW )=806.763 E(ELEC)=-19672.579 | | E(HARM)=1.704 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=50.598 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17286.160 grad(E)=2.184 E(BOND)=401.096 E(ANGL)=192.000 | | E(DIHE)=905.029 E(IMPR)=59.306 E(VDW )=806.090 E(ELEC)=-19706.496 | | E(HARM)=3.545 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=50.457 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.154 grad(E)=2.593 E(BOND)=404.679 E(ANGL)=193.639 | | E(DIHE)=904.721 E(IMPR)=59.827 E(VDW )=806.098 E(ELEC)=-19713.940 | | E(HARM)=4.088 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=50.459 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17321.848 grad(E)=2.180 E(BOND)=396.768 E(ANGL)=203.635 | | E(DIHE)=902.831 E(IMPR)=62.758 E(VDW )=812.139 E(ELEC)=-19754.797 | | E(HARM)=7.618 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=43.358 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.317 grad(E)=2.431 E(BOND)=398.416 E(ANGL)=205.726 | | E(DIHE)=902.587 E(IMPR)=63.206 E(VDW )=813.154 E(ELEC)=-19760.170 | | E(HARM)=8.202 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=42.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17350.795 grad(E)=2.441 E(BOND)=396.460 E(ANGL)=220.720 | | E(DIHE)=900.398 E(IMPR)=65.711 E(VDW )=825.587 E(ELEC)=-19808.658 | | E(HARM)=13.194 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=33.032 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.007 grad(E)=2.244 E(BOND)=395.033 E(ANGL)=219.168 | | E(DIHE)=900.570 E(IMPR)=65.487 E(VDW )=824.339 E(ELEC)=-19804.802 | | E(HARM)=12.732 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=33.703 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17375.673 grad(E)=2.277 E(BOND)=397.836 E(ANGL)=226.736 | | E(DIHE)=899.461 E(IMPR)=66.698 E(VDW )=835.967 E(ELEC)=-19850.995 | | E(HARM)=17.515 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=29.239 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.676 grad(E)=2.299 E(BOND)=398.049 E(ANGL)=226.845 | | E(DIHE)=899.449 E(IMPR)=66.712 E(VDW )=836.101 E(ELEC)=-19851.470 | | E(HARM)=17.571 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=29.197 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17410.297 grad(E)=2.067 E(BOND)=399.505 E(ANGL)=228.247 | | E(DIHE)=898.228 E(IMPR)=67.527 E(VDW )=841.385 E(ELEC)=-19899.763 | | E(HARM)=23.226 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=30.085 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17416.991 grad(E)=3.090 E(BOND)=412.197 E(ANGL)=232.106 | | E(DIHE)=897.431 E(IMPR)=68.179 E(VDW )=845.545 E(ELEC)=-19932.504 | | E(HARM)=27.748 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=30.789 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17467.072 grad(E)=2.453 E(BOND)=408.868 E(ANGL)=244.288 | | E(DIHE)=895.260 E(IMPR)=68.459 E(VDW )=855.150 E(ELEC)=-20018.299 | | E(HARM)=41.274 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=35.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17469.259 grad(E)=2.969 E(BOND)=414.645 E(ANGL)=249.888 | | E(DIHE)=894.716 E(IMPR)=68.611 E(VDW )=858.356 E(ELEC)=-20040.624 | | E(HARM)=45.369 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=37.019 | | 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 575840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-17512.183 grad(E)=3.260 E(BOND)=415.928 E(ANGL)=261.154 | | E(DIHE)=892.832 E(IMPR)=68.001 E(VDW )=877.335 E(ELEC)=-20137.632 | | E(HARM)=65.282 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=41.748 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-17512.529 grad(E)=2.995 E(BOND)=412.900 E(ANGL)=259.623 | | E(DIHE)=892.984 E(IMPR)=68.029 E(VDW )=875.663 E(ELEC)=-20129.603 | | E(HARM)=63.463 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=41.330 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17558.415 grad(E)=2.841 E(BOND)=417.682 E(ANGL)=256.235 | | E(DIHE)=891.510 E(IMPR)=66.204 E(VDW )=895.840 E(ELEC)=-20214.749 | | E(HARM)=83.977 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=41.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17558.580 grad(E)=3.008 E(BOND)=420.062 E(ANGL)=256.417 | | E(DIHE)=891.419 E(IMPR)=66.110 E(VDW )=897.189 E(ELEC)=-20220.224 | | E(HARM)=85.422 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=41.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17611.335 grad(E)=2.723 E(BOND)=426.531 E(ANGL)=248.062 | | E(DIHE)=889.770 E(IMPR)=64.340 E(VDW )=918.907 E(ELEC)=-20311.787 | | E(HARM)=110.529 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=39.126 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17612.477 grad(E)=3.136 E(BOND)=433.184 E(ANGL)=247.886 | | E(DIHE)=889.501 E(IMPR)=64.125 E(VDW )=922.934 E(ELEC)=-20327.527 | | E(HARM)=115.261 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=38.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17657.190 grad(E)=3.271 E(BOND)=444.047 E(ANGL)=236.073 | | E(DIHE)=887.998 E(IMPR)=63.257 E(VDW )=952.092 E(ELEC)=-20431.035 | | E(HARM)=149.681 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=36.759 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17658.549 grad(E)=2.757 E(BOND)=436.870 E(ANGL)=236.351 | | E(DIHE)=888.208 E(IMPR)=63.311 E(VDW )=947.512 E(ELEC)=-20415.750 | | E(HARM)=144.241 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=36.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17695.039 grad(E)=2.333 E(BOND)=427.630 E(ANGL)=228.560 | | E(DIHE)=886.639 E(IMPR)=63.708 E(VDW )=964.568 E(ELEC)=-20475.466 | | E(HARM)=168.197 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=38.553 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17695.061 grad(E)=2.390 E(BOND)=428.039 E(ANGL)=228.523 | | E(DIHE)=886.600 E(IMPR)=63.726 E(VDW )=965.019 E(ELEC)=-20476.986 | | E(HARM)=168.838 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=38.599 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17722.781 grad(E)=2.243 E(BOND)=416.491 E(ANGL)=225.199 | | E(DIHE)=884.723 E(IMPR)=65.299 E(VDW )=974.667 E(ELEC)=-20520.593 | | E(HARM)=187.643 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=42.224 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.788 grad(E)=2.280 E(BOND)=416.639 E(ANGL)=225.217 | | E(DIHE)=884.692 E(IMPR)=65.330 E(VDW )=974.844 E(ELEC)=-20521.335 | | E(HARM)=187.976 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=42.289 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17745.325 grad(E)=2.258 E(BOND)=411.446 E(ANGL)=222.804 | | E(DIHE)=882.749 E(IMPR)=67.270 E(VDW )=982.779 E(ELEC)=-20564.461 | | E(HARM)=205.232 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=45.294 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-17745.573 grad(E)=2.038 E(BOND)=410.148 E(ANGL)=222.676 | | E(DIHE)=882.932 E(IMPR)=67.071 E(VDW )=981.967 E(ELEC)=-20560.383 | | E(HARM)=203.544 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17770.354 grad(E)=1.676 E(BOND)=408.999 E(ANGL)=224.102 | | E(DIHE)=880.733 E(IMPR)=69.264 E(VDW )=983.465 E(ELEC)=-20597.895 | | E(HARM)=214.950 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=44.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-17774.668 grad(E)=2.372 E(BOND)=416.044 E(ANGL)=227.226 | | E(DIHE)=879.377 E(IMPR)=70.783 E(VDW )=984.711 E(ELEC)=-20621.471 | | E(HARM)=222.477 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=44.604 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17796.904 grad(E)=2.533 E(BOND)=430.791 E(ANGL)=238.137 | | E(DIHE)=875.450 E(IMPR)=74.501 E(VDW )=985.042 E(ELEC)=-20688.334 | | E(HARM)=241.579 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=42.071 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17798.248 grad(E)=2.008 E(BOND)=423.928 E(ANGL)=235.064 | | E(DIHE)=876.189 E(IMPR)=73.735 E(VDW )=984.850 E(ELEC)=-20675.434 | | E(HARM)=237.742 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=42.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17819.082 grad(E)=1.666 E(BOND)=424.912 E(ANGL)=240.983 | | E(DIHE)=874.122 E(IMPR)=75.507 E(VDW )=986.171 E(ELEC)=-20711.234 | | E(HARM)=247.560 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=40.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17820.331 grad(E)=2.076 E(BOND)=428.986 E(ANGL)=243.659 | | E(DIHE)=873.492 E(IMPR)=76.093 E(VDW )=986.725 E(ELEC)=-20722.418 | | E(HARM)=250.755 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=39.349 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-17841.683 grad(E)=2.062 E(BOND)=430.692 E(ANGL)=252.741 | | E(DIHE)=870.947 E(IMPR)=77.770 E(VDW )=988.258 E(ELEC)=-20764.598 | | E(HARM)=262.815 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=36.500 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06825 -21.66560 32.86594 velocity [A/ps] : 0.00740 -0.01607 0.01567 ang. mom. [amu A/ps] :-119556.12591 -95094.60022 -33184.21205 kin. ener. [Kcal/mol] : 0.20065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06825 -21.66560 32.86594 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16360.610 E(kin)=1743.888 temperature=97.296 | | Etotal =-18104.498 grad(E)=2.163 E(BOND)=430.692 E(ANGL)=252.741 | | E(DIHE)=870.947 E(IMPR)=77.770 E(VDW )=988.258 E(ELEC)=-20764.598 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=36.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14628.794 E(kin)=1580.906 temperature=88.203 | | Etotal =-16209.700 grad(E)=16.318 E(BOND)=967.114 E(ANGL)=627.833 | | E(DIHE)=863.943 E(IMPR)=86.647 E(VDW )=959.389 E(ELEC)=-20391.973 | | E(HARM)=625.657 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=47.936 | | 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)=-15287.233 E(kin)=1513.685 temperature=84.453 | | Etotal =-16800.918 grad(E)=13.381 E(BOND)=765.431 E(ANGL)=519.078 | | E(DIHE)=868.170 E(IMPR)=82.553 E(VDW )=1032.835 E(ELEC)=-20582.040 | | E(HARM)=464.234 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=44.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=546.146 E(kin)=183.136 temperature=10.218 | | Etotal =447.691 grad(E)=2.401 E(BOND)=101.111 E(ANGL)=90.309 | | E(DIHE)=4.451 E(IMPR)=5.841 E(VDW )=45.938 E(ELEC)=127.969 | | E(HARM)=215.481 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14923.105 E(kin)=1799.086 temperature=100.376 | | Etotal =-16722.191 grad(E)=15.499 E(BOND)=751.070 E(ANGL)=596.321 | | E(DIHE)=856.667 E(IMPR)=84.939 E(VDW )=1072.569 E(ELEC)=-20658.612 | | E(HARM)=530.368 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=41.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14738.988 E(kin)=1849.192 temperature=103.172 | | Etotal =-16588.180 grad(E)=14.639 E(BOND)=808.426 E(ANGL)=581.676 | | E(DIHE)=857.075 E(IMPR)=90.337 E(VDW )=1014.385 E(ELEC)=-20585.594 | | E(HARM)=596.704 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=44.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.645 E(kin)=129.432 temperature=7.221 | | Etotal =166.187 grad(E)=1.680 E(BOND)=83.885 E(ANGL)=68.173 | | E(DIHE)=3.705 E(IMPR)=4.294 E(VDW )=27.473 E(ELEC)=98.651 | | E(HARM)=35.498 E(CDIH)=1.135 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)=-15013.111 E(kin)=1681.439 temperature=93.812 | | Etotal =-16694.549 grad(E)=14.010 E(BOND)=786.928 E(ANGL)=550.377 | | E(DIHE)=862.622 E(IMPR)=86.445 E(VDW )=1023.610 E(ELEC)=-20583.817 | | E(HARM)=530.469 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=44.428 | | 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)=478.900 E(kin)=230.839 temperature=12.879 | | Etotal =354.030 grad(E)=2.166 E(BOND)=95.353 E(ANGL)=85.914 | | E(DIHE)=6.895 E(IMPR)=6.436 E(VDW )=38.957 E(ELEC)=114.269 | | E(HARM)=168.027 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=3.605 | | 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 577467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14925.504 E(kin)=1887.277 temperature=105.296 | | Etotal =-16812.782 grad(E)=13.316 E(BOND)=762.219 E(ANGL)=511.629 | | E(DIHE)=865.988 E(IMPR)=91.167 E(VDW )=978.656 E(ELEC)=-20617.781 | | E(HARM)=548.302 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=43.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14926.144 E(kin)=1795.355 temperature=100.168 | | Etotal =-16721.499 grad(E)=14.192 E(BOND)=792.749 E(ANGL)=563.472 | | E(DIHE)=859.856 E(IMPR)=87.713 E(VDW )=1045.030 E(ELEC)=-20649.531 | | E(HARM)=527.680 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=47.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.155 E(kin)=104.375 temperature=5.823 | | Etotal =100.444 grad(E)=1.346 E(BOND)=76.918 E(ANGL)=47.653 | | E(DIHE)=3.153 E(IMPR)=1.848 E(VDW )=33.163 E(ELEC)=30.896 | | E(HARM)=11.043 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14984.122 E(kin)=1719.411 temperature=95.931 | | Etotal =-16703.533 grad(E)=14.071 E(BOND)=788.868 E(ANGL)=554.742 | | E(DIHE)=861.700 E(IMPR)=86.868 E(VDW )=1030.750 E(ELEC)=-20605.722 | | E(HARM)=529.540 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=45.370 | | 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 150 steps ----------------------- | E(kin)+E(total)=393.261 E(kin)=205.036 temperature=11.440 | | Etotal =295.097 grad(E)=1.933 E(BOND)=89.672 E(ANGL)=75.603 | | E(DIHE)=6.059 E(IMPR)=5.396 E(VDW )=38.475 E(ELEC)=99.913 | | E(HARM)=137.348 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=4.060 | | 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 577151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15022.479 E(kin)=1722.112 temperature=96.081 | | Etotal =-16744.591 grad(E)=14.663 E(BOND)=827.827 E(ANGL)=561.226 | | E(DIHE)=872.462 E(IMPR)=86.432 E(VDW )=1043.286 E(ELEC)=-20725.185 | | E(HARM)=539.693 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=45.240 | | 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)=-14979.249 E(kin)=1806.746 temperature=100.803 | | Etotal =-16785.995 grad(E)=14.137 E(BOND)=780.174 E(ANGL)=552.719 | | E(DIHE)=870.418 E(IMPR)=90.377 E(VDW )=1007.311 E(ELEC)=-20693.811 | | E(HARM)=555.712 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=46.068 | | 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)=21.774 E(kin)=73.128 temperature=4.080 | | Etotal =70.486 grad(E)=0.785 E(BOND)=54.593 E(ANGL)=29.667 | | E(DIHE)=2.222 E(IMPR)=1.646 E(VDW )=26.265 E(ELEC)=44.208 | | E(HARM)=8.484 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=3.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14982.903 E(kin)=1741.245 temperature=97.149 | | Etotal =-16724.148 grad(E)=14.087 E(BOND)=786.695 E(ANGL)=554.236 | | E(DIHE)=863.880 E(IMPR)=87.745 E(VDW )=1024.890 E(ELEC)=-20627.744 | | E(HARM)=536.083 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=45.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=340.755 E(kin)=185.194 temperature=10.332 | | Etotal =260.440 grad(E)=1.720 E(BOND)=82.402 E(ANGL)=67.139 | | E(DIHE)=6.559 E(IMPR)=4.982 E(VDW )=37.225 E(ELEC)=97.111 | | E(HARM)=119.561 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=3.860 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06807 -21.66174 32.86680 velocity [A/ps] : 0.00492 -0.00979 -0.00051 ang. mom. [amu A/ps] : 8855.57869 118117.43097 105482.80770 kin. ener. [Kcal/mol] : 0.04322 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06807 -21.66174 32.86680 velocity [A/ps] : 0.01937 -0.00492 -0.01118 ang. mom. [amu A/ps] :-265147.99831 28767.60837 132885.40115 kin. ener. [Kcal/mol] : 0.18840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06807 -21.66174 32.86680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13657.675 E(kin)=3626.608 temperature=202.339 | | Etotal =-17284.283 grad(E)=14.398 E(BOND)=827.827 E(ANGL)=561.226 | | E(DIHE)=872.462 E(IMPR)=86.432 E(VDW )=1043.286 E(ELEC)=-20725.185 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=45.240 | | 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 577615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11319.209 E(kin)=3333.385 temperature=185.979 | | Etotal =-14652.593 grad(E)=23.819 E(BOND)=1625.611 E(ANGL)=1025.116 | | E(DIHE)=858.537 E(IMPR)=104.294 E(VDW )=965.885 E(ELEC)=-20342.568 | | E(HARM)=1050.698 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=53.066 | | 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)=-12229.892 E(kin)=3201.745 temperature=178.634 | | Etotal =-15431.637 grad(E)=21.322 E(BOND)=1310.772 E(ANGL)=901.363 | | E(DIHE)=867.022 E(IMPR)=96.143 E(VDW )=1068.312 E(ELEC)=-20564.437 | | E(HARM)=830.390 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=51.516 | | 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)=759.952 E(kin)=229.763 temperature=12.819 | | Etotal =633.850 grad(E)=1.897 E(BOND)=136.831 E(ANGL)=114.752 | | E(DIHE)=5.006 E(IMPR)=4.310 E(VDW )=64.898 E(ELEC)=151.622 | | E(HARM)=364.087 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11427.929 E(kin)=3590.417 temperature=200.319 | | Etotal =-15018.345 grad(E)=23.724 E(BOND)=1348.503 E(ANGL)=1053.898 | | E(DIHE)=863.820 E(IMPR)=100.970 E(VDW )=1146.141 E(ELEC)=-20540.684 | | E(HARM)=945.058 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=56.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.309 E(kin)=3611.113 temperature=201.474 | | Etotal =-14973.422 grad(E)=22.768 E(BOND)=1415.790 E(ANGL)=991.265 | | E(DIHE)=858.422 E(IMPR)=102.365 E(VDW )=1050.312 E(ELEC)=-20444.589 | | E(HARM)=989.453 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=55.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.282 E(kin)=130.810 temperature=7.298 | | Etotal =132.071 grad(E)=1.144 E(BOND)=91.914 E(ANGL)=76.341 | | E(DIHE)=2.323 E(IMPR)=1.744 E(VDW )=60.242 E(ELEC)=101.564 | | E(HARM)=26.939 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11796.100 E(kin)=3406.429 temperature=190.054 | | Etotal =-15202.530 grad(E)=22.045 E(BOND)=1363.281 E(ANGL)=946.314 | | E(DIHE)=862.722 E(IMPR)=99.254 E(VDW )=1059.312 E(ELEC)=-20504.513 | | E(HARM)=909.921 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=53.431 | | 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 100 steps ----------------------- | E(kin)+E(total)=691.255 E(kin)=277.213 temperature=15.466 | | Etotal =511.951 grad(E)=1.725 E(BOND)=127.839 E(ANGL)=107.325 | | E(DIHE)=5.806 E(IMPR)=4.526 E(VDW )=63.257 E(ELEC)=142.278 | | E(HARM)=270.125 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11405.125 E(kin)=3652.994 temperature=203.811 | | Etotal =-15058.118 grad(E)=22.199 E(BOND)=1326.833 E(ANGL)=945.253 | | E(DIHE)=870.538 E(IMPR)=100.103 E(VDW )=1044.205 E(ELEC)=-20366.940 | | E(HARM)=962.299 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=49.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11426.072 E(kin)=3580.956 temperature=199.791 | | Etotal =-15007.028 grad(E)=22.598 E(BOND)=1399.018 E(ANGL)=977.450 | | E(DIHE)=868.690 E(IMPR)=96.931 E(VDW )=1100.319 E(ELEC)=-20457.173 | | E(HARM)=949.398 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=51.511 | | 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)=17.908 E(kin)=109.248 temperature=6.095 | | Etotal =106.983 grad(E)=0.993 E(BOND)=83.136 E(ANGL)=63.288 | | E(DIHE)=4.259 E(IMPR)=2.989 E(VDW )=29.761 E(ELEC)=51.881 | | E(HARM)=7.364 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=4.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11672.758 E(kin)=3464.605 temperature=193.300 | | Etotal =-15137.362 grad(E)=22.229 E(BOND)=1375.193 E(ANGL)=956.693 | | E(DIHE)=864.711 E(IMPR)=98.480 E(VDW )=1072.981 E(ELEC)=-20488.733 | | E(HARM)=923.080 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=52.791 | | 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 150 steps ----------------------- | E(kin)+E(total)=590.838 E(kin)=248.955 temperature=13.890 | | Etotal =432.479 grad(E)=1.543 E(BOND)=116.116 E(ANGL)=96.071 | | E(DIHE)=6.036 E(IMPR)=4.223 E(VDW )=57.763 E(ELEC)=122.027 | | E(HARM)=221.381 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11503.912 E(kin)=3669.395 temperature=204.726 | | Etotal =-15173.307 grad(E)=21.756 E(BOND)=1370.828 E(ANGL)=901.401 | | E(DIHE)=879.570 E(IMPR)=99.407 E(VDW )=1061.395 E(ELEC)=-20482.783 | | E(HARM)=941.194 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=48.804 | | 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)=-11450.645 E(kin)=3602.735 temperature=201.007 | | Etotal =-15053.380 grad(E)=22.554 E(BOND)=1394.326 E(ANGL)=977.693 | | E(DIHE)=876.234 E(IMPR)=100.131 E(VDW )=1066.404 E(ELEC)=-20478.817 | | E(HARM)=950.594 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=52.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.517 E(kin)=80.343 temperature=4.483 | | Etotal =79.952 grad(E)=0.656 E(BOND)=65.205 E(ANGL)=44.678 | | E(DIHE)=3.435 E(IMPR)=1.412 E(VDW )=8.032 E(ELEC)=44.751 | | E(HARM)=13.598 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.063 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11617.229 E(kin)=3499.137 temperature=195.227 | | Etotal =-15116.367 grad(E)=22.311 E(BOND)=1379.977 E(ANGL)=961.943 | | E(DIHE)=867.592 E(IMPR)=98.892 E(VDW )=1071.337 E(ELEC)=-20486.254 | | E(HARM)=929.959 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=52.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=520.723 E(kin)=227.321 temperature=12.683 | | Etotal =378.417 grad(E)=1.383 E(BOND)=106.036 E(ANGL)=86.625 | | E(DIHE)=7.428 E(IMPR)=3.793 E(VDW )=50.266 E(ELEC)=108.107 | | E(HARM)=192.212 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=4.439 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07207 -21.66364 32.86758 velocity [A/ps] : -0.01095 -0.02067 0.02350 ang. mom. [amu A/ps] : 107856.28369 -37402.52633 355199.07718 kin. ener. [Kcal/mol] : 0.39496 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07207 -21.66364 32.86758 velocity [A/ps] : 0.00251 0.02733 0.00402 ang. mom. [amu A/ps] : -87412.36269 -17833.25258 110318.02397 kin. ener. [Kcal/mol] : 0.27654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07207 -21.66364 32.86758 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10729.461 E(kin)=5385.041 temperature=300.446 | | Etotal =-16114.502 grad(E)=21.342 E(BOND)=1370.828 E(ANGL)=901.401 | | E(DIHE)=879.570 E(IMPR)=99.407 E(VDW )=1061.395 E(ELEC)=-20482.783 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=48.804 | | 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 577623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7669.440 E(kin)=5167.549 temperature=288.312 | | Etotal =-12836.989 grad(E)=29.126 E(BOND)=2121.874 E(ANGL)=1433.863 | | E(DIHE)=874.546 E(IMPR)=116.632 E(VDW )=915.154 E(ELEC)=-19908.630 | | E(HARM)=1533.193 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=68.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8938.837 E(kin)=4874.723 temperature=271.974 | | Etotal =-13813.560 grad(E)=27.086 E(BOND)=1868.809 E(ANGL)=1286.026 | | E(DIHE)=878.184 E(IMPR)=107.554 E(VDW )=1086.010 E(ELEC)=-20267.535 | | E(HARM)=1158.770 E(CDIH)=9.146 E(NCS )=0.000 E(NOE )=59.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1002.290 E(kin)=250.609 temperature=13.982 | | Etotal =867.855 grad(E)=1.699 E(BOND)=155.565 E(ANGL)=131.989 | | E(DIHE)=3.039 E(IMPR)=6.968 E(VDW )=96.671 E(ELEC)=212.331 | | E(HARM)=500.369 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=7.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7777.456 E(kin)=5415.225 temperature=302.130 | | Etotal =-13192.681 grad(E)=29.302 E(BOND)=2005.588 E(ANGL)=1468.087 | | E(DIHE)=874.050 E(IMPR)=106.669 E(VDW )=1150.515 E(ELEC)=-20183.052 | | E(HARM)=1318.557 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=58.325 | | 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)=-7679.095 E(kin)=5403.099 temperature=301.454 | | Etotal =-13082.193 grad(E)=28.783 E(BOND)=2039.779 E(ANGL)=1428.130 | | E(DIHE)=874.457 E(IMPR)=110.894 E(VDW )=1033.728 E(ELEC)=-20017.137 | | E(HARM)=1380.682 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=58.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.922 E(kin)=106.867 temperature=5.962 | | Etotal =122.830 grad(E)=0.784 E(BOND)=67.335 E(ANGL)=70.272 | | E(DIHE)=2.733 E(IMPR)=2.725 E(VDW )=68.659 E(ELEC)=82.955 | | E(HARM)=48.054 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8308.966 E(kin)=5138.911 temperature=286.714 | | Etotal =-13447.877 grad(E)=27.934 E(BOND)=1954.294 E(ANGL)=1357.078 | | E(DIHE)=876.321 E(IMPR)=109.224 E(VDW )=1059.869 E(ELEC)=-20142.336 | | E(HARM)=1269.726 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=58.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=948.883 E(kin)=326.968 temperature=18.242 | | Etotal =719.621 grad(E)=1.572 E(BOND)=147.224 E(ANGL)=127.389 | | E(DIHE)=3.439 E(IMPR)=5.548 E(VDW )=87.824 E(ELEC)=204.102 | | E(HARM)=372.358 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7710.615 E(kin)=5258.171 temperature=293.368 | | Etotal =-12968.786 grad(E)=29.003 E(BOND)=2099.205 E(ANGL)=1462.714 | | E(DIHE)=882.249 E(IMPR)=114.548 E(VDW )=1045.396 E(ELEC)=-20057.930 | | E(HARM)=1408.440 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=61.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7772.988 E(kin)=5360.759 temperature=299.092 | | Etotal =-13133.747 grad(E)=28.642 E(BOND)=2022.454 E(ANGL)=1401.722 | | E(DIHE)=878.217 E(IMPR)=107.141 E(VDW )=1084.984 E(ELEC)=-20017.569 | | E(HARM)=1319.641 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=59.942 | | 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)=29.849 E(kin)=98.633 temperature=5.503 | | Etotal =105.105 grad(E)=0.724 E(BOND)=75.211 E(ANGL)=56.945 | | E(DIHE)=2.499 E(IMPR)=2.057 E(VDW )=45.468 E(ELEC)=63.962 | | E(HARM)=39.805 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8130.307 E(kin)=5212.860 temperature=290.840 | | Etotal =-13343.167 grad(E)=28.170 E(BOND)=1977.014 E(ANGL)=1371.960 | | E(DIHE)=876.953 E(IMPR)=108.529 E(VDW )=1068.241 E(ELEC)=-20100.747 | | E(HARM)=1286.364 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=59.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=815.100 E(kin)=292.321 temperature=16.309 | | Etotal =608.972 grad(E)=1.390 E(BOND)=131.788 E(ANGL)=111.097 | | E(DIHE)=3.281 E(IMPR)=4.785 E(VDW )=77.274 E(ELEC)=180.540 | | E(HARM)=305.803 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7848.310 E(kin)=5561.628 temperature=310.299 | | Etotal =-13409.938 grad(E)=27.706 E(BOND)=1979.931 E(ANGL)=1325.240 | | E(DIHE)=894.454 E(IMPR)=113.134 E(VDW )=1149.547 E(ELEC)=-20229.001 | | E(HARM)=1284.435 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=64.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7757.151 E(kin)=5406.974 temperature=301.670 | | Etotal =-13164.125 grad(E)=28.618 E(BOND)=2022.624 E(ANGL)=1410.332 | | E(DIHE)=884.797 E(IMPR)=114.802 E(VDW )=1046.247 E(ELEC)=-20062.089 | | E(HARM)=1346.965 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=62.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.648 E(kin)=86.341 temperature=4.817 | | Etotal =101.410 grad(E)=0.668 E(BOND)=72.960 E(ANGL)=49.282 | | E(DIHE)=4.369 E(IMPR)=2.548 E(VDW )=55.739 E(ELEC)=81.338 | | E(HARM)=48.359 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8037.018 E(kin)=5261.389 temperature=293.547 | | Etotal =-13298.406 grad(E)=28.282 E(BOND)=1988.417 E(ANGL)=1381.553 | | E(DIHE)=878.914 E(IMPR)=110.098 E(VDW )=1062.742 E(ELEC)=-20091.083 | | E(HARM)=1301.514 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=59.966 | | 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)=724.530 E(kin)=270.218 temperature=15.076 | | Etotal =535.459 grad(E)=1.264 E(BOND)=121.437 E(ANGL)=100.698 | | E(DIHE)=4.938 E(IMPR)=5.116 E(VDW )=73.116 E(ELEC)=162.420 | | E(HARM)=267.226 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07309 -21.66459 32.86819 velocity [A/ps] : 0.03673 -0.02873 0.01439 ang. mom. [amu A/ps] :-345970.88762 114301.41108-137208.40479 kin. ener. [Kcal/mol] : 0.85565 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07309 -21.66459 32.86819 velocity [A/ps] : 0.01204 -0.02260 0.00515 ang. mom. [amu A/ps] : -62786.44027 400560.67310 6823.08044 kin. ener. [Kcal/mol] : 0.24520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07309 -21.66459 32.86819 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7608.999 E(kin)=7085.374 temperature=395.313 | | Etotal =-14694.373 grad(E)=27.238 E(BOND)=1979.931 E(ANGL)=1325.240 | | E(DIHE)=894.454 E(IMPR)=113.134 E(VDW )=1149.547 E(ELEC)=-20229.001 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=64.589 | | 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 578537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4069.158 E(kin)=6997.207 temperature=390.394 | | Etotal =-11066.365 grad(E)=33.781 E(BOND)=2742.483 E(ANGL)=1890.938 | | E(DIHE)=886.663 E(IMPR)=132.002 E(VDW )=952.020 E(ELEC)=-19709.615 | | E(HARM)=1944.572 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=77.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5567.003 E(kin)=6589.387 temperature=367.640 | | Etotal =-12156.390 grad(E)=32.008 E(BOND)=2414.539 E(ANGL)=1704.137 | | E(DIHE)=886.441 E(IMPR)=119.891 E(VDW )=1141.809 E(ELEC)=-19995.387 | | E(HARM)=1496.557 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=65.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1177.336 E(kin)=286.167 temperature=15.966 | | Etotal =1039.740 grad(E)=1.630 E(BOND)=179.060 E(ANGL)=154.209 | | E(DIHE)=3.636 E(IMPR)=9.939 E(VDW )=114.951 E(ELEC)=206.542 | | E(HARM)=660.753 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=6.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4103.703 E(kin)=7138.268 temperature=398.264 | | Etotal =-11241.971 grad(E)=34.194 E(BOND)=2681.771 E(ANGL)=1896.472 | | E(DIHE)=873.717 E(IMPR)=129.031 E(VDW )=1136.139 E(ELEC)=-19792.471 | | E(HARM)=1747.045 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=69.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4062.972 E(kin)=7180.400 temperature=400.614 | | Etotal =-11243.372 grad(E)=33.839 E(BOND)=2626.625 E(ANGL)=1848.819 | | E(DIHE)=880.946 E(IMPR)=126.655 E(VDW )=1032.121 E(ELEC)=-19608.588 | | E(HARM)=1772.823 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=64.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.780 E(kin)=98.066 temperature=5.471 | | Etotal =101.674 grad(E)=0.693 E(BOND)=78.244 E(ANGL)=67.437 | | E(DIHE)=3.429 E(IMPR)=3.034 E(VDW )=51.885 E(ELEC)=82.046 | | E(HARM)=51.202 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4814.988 E(kin)=6884.893 temperature=384.127 | | Etotal =-11699.881 grad(E)=32.924 E(BOND)=2520.582 E(ANGL)=1776.478 | | E(DIHE)=883.693 E(IMPR)=123.273 E(VDW )=1086.965 E(ELEC)=-19801.987 | | E(HARM)=1634.690 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=65.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1122.066 E(kin)=364.799 temperature=20.353 | | Etotal =868.389 grad(E)=1.551 E(BOND)=174.177 E(ANGL)=139.274 | | E(DIHE)=4.476 E(IMPR)=8.089 E(VDW )=104.693 E(ELEC)=249.197 | | E(HARM)=488.558 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4159.970 E(kin)=7174.095 temperature=400.263 | | Etotal =-11334.065 grad(E)=33.620 E(BOND)=2562.914 E(ANGL)=1820.451 | | E(DIHE)=884.689 E(IMPR)=125.051 E(VDW )=1049.699 E(ELEC)=-19618.243 | | E(HARM)=1756.153 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=69.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4132.195 E(kin)=7178.174 temperature=400.490 | | Etotal =-11310.369 grad(E)=33.746 E(BOND)=2601.938 E(ANGL)=1835.915 | | E(DIHE)=874.405 E(IMPR)=124.781 E(VDW )=1121.246 E(ELEC)=-19680.105 | | E(HARM)=1732.285 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=65.171 | | 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)=15.619 E(kin)=70.739 temperature=3.947 | | Etotal =71.278 grad(E)=0.512 E(BOND)=55.694 E(ANGL)=59.098 | | E(DIHE)=8.154 E(IMPR)=2.709 E(VDW )=35.040 E(ELEC)=50.059 | | E(HARM)=12.818 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4587.390 E(kin)=6982.654 temperature=389.582 | | Etotal =-11570.044 grad(E)=33.198 E(BOND)=2547.701 E(ANGL)=1796.290 | | E(DIHE)=880.597 E(IMPR)=123.776 E(VDW )=1098.392 E(ELEC)=-19761.360 | | E(HARM)=1667.222 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=65.059 | | 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 150 steps ----------------------- | E(kin)+E(total)=971.101 E(kin)=330.909 temperature=18.462 | | Etotal =733.582 grad(E)=1.357 E(BOND)=150.764 E(ANGL)=121.987 | | E(DIHE)=7.396 E(IMPR)=6.824 E(VDW )=89.317 E(ELEC)=213.391 | | E(HARM)=401.618 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=7.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4267.159 E(kin)=7355.596 temperature=410.389 | | Etotal =-11622.755 grad(E)=32.803 E(BOND)=2457.261 E(ANGL)=1748.280 | | E(DIHE)=894.246 E(IMPR)=122.751 E(VDW )=1163.655 E(ELEC)=-19776.220 | | E(HARM)=1673.204 E(CDIH)=22.098 E(NCS )=0.000 E(NOE )=71.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4199.822 E(kin)=7190.920 temperature=401.201 | | Etotal =-11390.742 grad(E)=33.629 E(BOND)=2602.849 E(ANGL)=1831.158 | | E(DIHE)=887.851 E(IMPR)=122.652 E(VDW )=1073.842 E(ELEC)=-19741.878 | | E(HARM)=1751.075 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=68.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.492 E(kin)=59.791 temperature=3.336 | | Etotal =72.574 grad(E)=0.427 E(BOND)=68.938 E(ANGL)=43.980 | | E(DIHE)=5.910 E(IMPR)=2.559 E(VDW )=52.885 E(ELEC)=101.652 | | E(HARM)=26.512 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4490.498 E(kin)=7034.720 temperature=392.487 | | Etotal =-11525.218 grad(E)=33.306 E(BOND)=2561.488 E(ANGL)=1805.007 | | E(DIHE)=882.411 E(IMPR)=123.495 E(VDW )=1092.255 E(ELEC)=-19756.490 | | E(HARM)=1688.185 E(CDIH)=12.499 E(NCS )=0.000 E(NOE )=65.933 | | 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 200 steps ----------------------- | E(kin)+E(total)=857.724 E(kin)=301.914 temperature=16.845 | | Etotal =641.055 grad(E)=1.209 E(BOND)=137.134 E(ANGL)=108.959 | | E(DIHE)=7.722 E(IMPR)=6.067 E(VDW )=82.434 E(ELEC)=191.850 | | E(HARM)=349.953 E(CDIH)=3.626 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07305 -21.66635 32.86901 velocity [A/ps] : -0.01738 0.06805 0.03202 ang. mom. [amu A/ps] :-356215.64048 48451.32935-253546.95277 kin. ener. [Kcal/mol] : 2.14047 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07305 -21.66635 32.86901 velocity [A/ps] : -0.04968 -0.03719 0.04730 ang. mom. [amu A/ps] : -48871.51992-413252.60041 117754.45591 kin. ener. [Kcal/mol] : 2.18733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07305 -21.66635 32.86901 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4290.267 E(kin)=9005.691 temperature=502.452 | | Etotal =-13295.959 grad(E)=32.296 E(BOND)=2457.261 E(ANGL)=1748.280 | | E(DIHE)=894.246 E(IMPR)=122.751 E(VDW )=1163.655 E(ELEC)=-19776.220 | | E(HARM)=0.000 E(CDIH)=22.098 E(NCS )=0.000 E(NOE )=71.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-182.071 E(kin)=8819.452 temperature=492.062 | | Etotal =-9001.523 grad(E)=38.033 E(BOND)=3253.193 E(ANGL)=2231.758 | | E(DIHE)=888.614 E(IMPR)=141.709 E(VDW )=910.782 E(ELEC)=-18965.887 | | E(HARM)=2459.072 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=65.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.281 E(kin)=8284.414 temperature=462.210 | | Etotal =-10347.695 grad(E)=36.246 E(BOND)=2973.182 E(ANGL)=2109.512 | | E(DIHE)=887.903 E(IMPR)=129.521 E(VDW )=1094.916 E(ELEC)=-19474.291 | | E(HARM)=1843.613 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=72.978 | | 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)=1386.893 E(kin)=297.837 temperature=16.617 | | Etotal =1290.803 grad(E)=1.587 E(BOND)=210.260 E(ANGL)=160.738 | | E(DIHE)=7.823 E(IMPR)=9.604 E(VDW )=133.470 E(ELEC)=280.767 | | E(HARM)=834.854 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-373.070 E(kin)=8903.921 temperature=496.774 | | Etotal =-9276.991 grad(E)=38.536 E(BOND)=3264.856 E(ANGL)=2373.326 | | E(DIHE)=887.332 E(IMPR)=132.897 E(VDW )=1136.838 E(ELEC)=-19282.059 | | E(HARM)=2119.022 E(CDIH)=14.114 E(NCS )=0.000 E(NOE )=76.683 | | 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)=-252.301 E(kin)=8997.673 temperature=502.005 | | Etotal =-9249.973 grad(E)=38.218 E(BOND)=3235.810 E(ANGL)=2316.378 | | E(DIHE)=883.680 E(IMPR)=136.962 E(VDW )=993.734 E(ELEC)=-19055.204 | | E(HARM)=2148.794 E(CDIH)=17.546 E(NCS )=0.000 E(NOE )=72.326 | | 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)=112.722 E(kin)=101.756 temperature=5.677 | | Etotal =149.915 grad(E)=0.555 E(BOND)=77.109 E(ANGL)=72.441 | | E(DIHE)=2.414 E(IMPR)=2.503 E(VDW )=73.530 E(ELEC)=98.945 | | E(HARM)=111.490 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1157.791 E(kin)=8641.043 temperature=482.108 | | Etotal =-9798.834 grad(E)=37.232 E(BOND)=3104.496 E(ANGL)=2212.945 | | E(DIHE)=885.792 E(IMPR)=133.241 E(VDW )=1044.325 E(ELEC)=-19264.747 | | E(HARM)=1996.204 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=72.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1337.162 E(kin)=420.375 temperature=23.454 | | Etotal =1070.314 grad(E)=1.545 E(BOND)=205.721 E(ANGL)=161.990 | | E(DIHE)=6.162 E(IMPR)=7.944 E(VDW )=119.037 E(ELEC)=297.016 | | E(HARM)=614.809 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-322.471 E(kin)=8911.107 temperature=497.175 | | Etotal =-9233.578 grad(E)=38.190 E(BOND)=3212.010 E(ANGL)=2360.097 | | E(DIHE)=899.946 E(IMPR)=137.840 E(VDW )=1070.919 E(ELEC)=-19153.484 | | E(HARM)=2151.090 E(CDIH)=15.534 E(NCS )=0.000 E(NOE )=72.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-399.117 E(kin)=8951.831 temperature=499.447 | | Etotal =-9350.948 grad(E)=38.066 E(BOND)=3205.957 E(ANGL)=2298.729 | | E(DIHE)=890.997 E(IMPR)=138.113 E(VDW )=1125.155 E(ELEC)=-19217.061 | | E(HARM)=2110.076 E(CDIH)=16.432 E(NCS )=0.000 E(NOE )=80.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.676 E(kin)=96.952 temperature=5.409 | | Etotal =107.421 grad(E)=0.626 E(BOND)=70.318 E(ANGL)=72.615 | | E(DIHE)=4.562 E(IMPR)=5.748 E(VDW )=15.746 E(ELEC)=42.770 | | E(HARM)=27.176 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=5.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-904.900 E(kin)=8744.639 temperature=487.888 | | Etotal =-9649.539 grad(E)=37.510 E(BOND)=3138.316 E(ANGL)=2241.540 | | E(DIHE)=887.527 E(IMPR)=134.865 E(VDW )=1071.268 E(ELEC)=-19248.852 | | E(HARM)=2034.161 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=75.320 | | 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 150 steps ----------------------- | E(kin)+E(total)=1149.058 E(kin)=377.369 temperature=21.054 | | Etotal =901.187 grad(E)=1.370 E(BOND)=179.304 E(ANGL)=144.522 | | E(DIHE)=6.187 E(IMPR)=7.639 E(VDW )=104.791 E(ELEC)=244.801 | | E(HARM)=505.095 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-518.361 E(kin)=9183.042 temperature=512.347 | | Etotal =-9701.403 grad(E)=36.792 E(BOND)=3121.848 E(ANGL)=2154.283 | | E(DIHE)=907.633 E(IMPR)=145.798 E(VDW )=1079.552 E(ELEC)=-19249.960 | | E(HARM)=2050.902 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=73.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-397.371 E(kin)=9000.988 temperature=502.190 | | Etotal =-9398.359 grad(E)=37.980 E(BOND)=3205.035 E(ANGL)=2284.579 | | E(DIHE)=901.907 E(IMPR)=148.697 E(VDW )=1056.566 E(ELEC)=-19194.678 | | E(HARM)=2109.249 E(CDIH)=17.691 E(NCS )=0.000 E(NOE )=72.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.934 E(kin)=96.893 temperature=5.406 | | Etotal =119.455 grad(E)=0.705 E(BOND)=65.332 E(ANGL)=78.197 | | E(DIHE)=2.629 E(IMPR)=4.394 E(VDW )=22.412 E(ELEC)=66.583 | | E(HARM)=19.002 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-778.017 E(kin)=8808.726 temperature=491.463 | | Etotal =-9586.744 grad(E)=37.627 E(BOND)=3154.996 E(ANGL)=2252.300 | | E(DIHE)=891.122 E(IMPR)=138.323 E(VDW )=1067.593 E(ELEC)=-19235.308 | | E(HARM)=2052.933 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=74.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1019.462 E(kin)=348.532 temperature=19.446 | | Etotal =790.254 grad(E)=1.254 E(BOND)=161.289 E(ANGL)=132.443 | | E(DIHE)=8.319 E(IMPR)=9.190 E(VDW )=91.662 E(ELEC)=215.880 | | E(HARM)=438.735 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.05677 -0.01119 0.02248 ang. mom. [amu A/ps] :-214379.21185 139928.92423 2118.81448 kin. ener. [Kcal/mol] : 1.38444 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.02370 0.00026 -0.00463 ang. mom. [amu A/ps] : 196072.30214 171147.94781-126009.59227 kin. ener. [Kcal/mol] : 0.20962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 579291 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)=-841.513 E(kin)=9095.527 temperature=507.465 | | Etotal =-9937.040 grad(E)=36.368 E(BOND)=3121.848 E(ANGL)=2154.283 | | E(DIHE)=2722.898 E(IMPR)=145.798 E(VDW )=1079.552 E(ELEC)=-19249.960 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=73.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-707.502 E(kin)=9091.996 temperature=507.268 | | Etotal =-9799.498 grad(E)=36.262 E(BOND)=2974.300 E(ANGL)=2454.141 | | E(DIHE)=2248.113 E(IMPR)=175.242 E(VDW )=877.232 E(ELEC)=-18640.219 | | E(HARM)=0.000 E(CDIH)=17.070 E(NCS )=0.000 E(NOE )=94.623 | | 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)=-693.776 E(kin)=8944.550 temperature=499.041 | | Etotal =-9638.326 grad(E)=36.684 E(BOND)=3066.440 E(ANGL)=2403.055 | | E(DIHE)=2450.434 E(IMPR)=166.803 E(VDW )=1105.881 E(ELEC)=-18930.135 | | E(HARM)=0.000 E(CDIH)=20.287 E(NCS )=0.000 E(NOE )=78.908 | | 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)=121.173 E(kin)=98.703 temperature=5.507 | | Etotal =137.427 grad(E)=0.335 E(BOND)=60.357 E(ANGL)=73.731 | | E(DIHE)=139.558 E(IMPR)=7.951 E(VDW )=115.095 E(ELEC)=218.168 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1063.881 E(kin)=8914.683 temperature=497.375 | | Etotal =-9978.564 grad(E)=36.933 E(BOND)=2971.457 E(ANGL)=2532.264 | | E(DIHE)=2148.667 E(IMPR)=183.298 E(VDW )=562.204 E(ELEC)=-18485.830 | | E(HARM)=0.000 E(CDIH)=17.508 E(NCS )=0.000 E(NOE )=91.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-920.775 E(kin)=9005.336 temperature=502.433 | | Etotal =-9926.111 grad(E)=36.478 E(BOND)=3012.107 E(ANGL)=2458.656 | | E(DIHE)=2160.596 E(IMPR)=182.595 E(VDW )=681.902 E(ELEC)=-18544.423 | | E(HARM)=0.000 E(CDIH)=23.189 E(NCS )=0.000 E(NOE )=99.268 | | 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)=103.311 E(kin)=62.306 temperature=3.476 | | Etotal =107.144 grad(E)=0.353 E(BOND)=56.885 E(ANGL)=36.056 | | E(DIHE)=29.955 E(IMPR)=4.929 E(VDW )=109.831 E(ELEC)=68.724 | | E(HARM)=0.000 E(CDIH)=6.388 E(NCS )=0.000 E(NOE )=9.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-807.275 E(kin)=8974.943 temperature=500.737 | | Etotal =-9782.219 grad(E)=36.581 E(BOND)=3039.273 E(ANGL)=2430.855 | | E(DIHE)=2305.515 E(IMPR)=174.699 E(VDW )=893.891 E(ELEC)=-18737.279 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=89.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.876 E(kin)=87.954 temperature=4.907 | | Etotal =189.441 grad(E)=0.359 E(BOND)=64.633 E(ANGL)=64.351 | | E(DIHE)=176.603 E(IMPR)=10.300 E(VDW )=239.989 E(ELEC)=251.701 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=13.024 | | 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 584297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1447.722 E(kin)=8983.100 temperature=501.192 | | Etotal =-10430.822 grad(E)=36.316 E(BOND)=2907.219 E(ANGL)=2508.895 | | E(DIHE)=1987.356 E(IMPR)=190.313 E(VDW )=739.240 E(ELEC)=-18903.475 | | E(HARM)=0.000 E(CDIH)=28.206 E(NCS )=0.000 E(NOE )=111.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1214.821 E(kin)=9009.473 temperature=502.663 | | Etotal =-10224.294 grad(E)=36.202 E(BOND)=2961.923 E(ANGL)=2462.414 | | E(DIHE)=2059.789 E(IMPR)=186.919 E(VDW )=663.091 E(ELEC)=-18683.731 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=104.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.071 E(kin)=57.046 temperature=3.183 | | Etotal =154.957 grad(E)=0.320 E(BOND)=55.940 E(ANGL)=42.952 | | E(DIHE)=48.636 E(IMPR)=6.770 E(VDW )=43.546 E(ELEC)=120.905 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=6.115 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-943.124 E(kin)=8986.453 temperature=501.379 | | Etotal =-9929.577 grad(E)=36.455 E(BOND)=3013.490 E(ANGL)=2441.375 | | E(DIHE)=2223.606 E(IMPR)=178.772 E(VDW )=816.958 E(ELEC)=-18719.430 | | E(HARM)=0.000 E(CDIH)=21.524 E(NCS )=0.000 E(NOE )=94.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.109 E(kin)=80.666 temperature=4.501 | | Etotal =274.514 grad(E)=0.390 E(BOND)=71.816 E(ANGL)=59.975 | | E(DIHE)=187.080 E(IMPR)=10.918 E(VDW )=225.535 E(ELEC)=218.508 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=13.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1789.427 E(kin)=8928.629 temperature=498.153 | | Etotal =-10718.056 grad(E)=36.013 E(BOND)=2928.674 E(ANGL)=2444.409 | | E(DIHE)=1972.570 E(IMPR)=196.005 E(VDW )=782.678 E(ELEC)=-19169.906 | | E(HARM)=0.000 E(CDIH)=27.865 E(NCS )=0.000 E(NOE )=99.650 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1614.989 E(kin)=9003.728 temperature=502.343 | | Etotal =-10618.717 grad(E)=35.827 E(BOND)=2921.641 E(ANGL)=2457.775 | | E(DIHE)=1974.279 E(IMPR)=205.347 E(VDW )=785.165 E(ELEC)=-19092.024 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=109.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.548 E(kin)=57.178 temperature=3.190 | | Etotal =136.718 grad(E)=0.340 E(BOND)=50.314 E(ANGL)=32.901 | | E(DIHE)=9.100 E(IMPR)=7.899 E(VDW )=26.836 E(ELEC)=80.736 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=10.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1111.090 E(kin)=8990.772 temperature=501.620 | | Etotal =-10101.862 grad(E)=36.298 E(BOND)=2990.528 E(ANGL)=2445.475 | | E(DIHE)=2161.274 E(IMPR)=185.416 E(VDW )=809.010 E(ELEC)=-18812.578 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=97.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=364.724 E(kin)=75.852 temperature=4.232 | | Etotal =387.605 grad(E)=0.466 E(BOND)=77.993 E(ANGL)=54.943 | | E(DIHE)=194.745 E(IMPR)=15.408 E(VDW )=196.263 E(ELEC)=251.930 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=14.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1823.621 E(kin)=9026.026 temperature=503.587 | | Etotal =-10849.647 grad(E)=35.317 E(BOND)=2874.294 E(ANGL)=2422.544 | | E(DIHE)=1979.319 E(IMPR)=220.771 E(VDW )=758.877 E(ELEC)=-19264.472 | | E(HARM)=0.000 E(CDIH)=20.831 E(NCS )=0.000 E(NOE )=138.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.482 E(kin)=8965.593 temperature=500.215 | | Etotal =-10752.075 grad(E)=35.668 E(BOND)=2896.081 E(ANGL)=2443.564 | | E(DIHE)=1986.281 E(IMPR)=209.045 E(VDW )=826.392 E(ELEC)=-19240.722 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=107.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.930 E(kin)=50.184 temperature=2.800 | | Etotal =53.663 grad(E)=0.274 E(BOND)=46.713 E(ANGL)=37.565 | | E(DIHE)=7.073 E(IMPR)=6.814 E(VDW )=34.364 E(ELEC)=30.748 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=10.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1246.168 E(kin)=8985.736 temperature=501.339 | | Etotal =-10231.905 grad(E)=36.172 E(BOND)=2971.638 E(ANGL)=2445.093 | | E(DIHE)=2126.276 E(IMPR)=190.142 E(VDW )=812.486 E(ELEC)=-18898.207 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=99.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=423.636 E(kin)=72.166 temperature=4.026 | | Etotal =434.063 grad(E)=0.502 E(BOND)=82.036 E(ANGL)=51.941 | | E(DIHE)=187.750 E(IMPR)=16.987 E(VDW )=176.351 E(ELEC)=283.361 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=14.103 | | 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 607716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2015.689 E(kin)=8998.490 temperature=502.051 | | Etotal =-11014.179 grad(E)=35.255 E(BOND)=2814.029 E(ANGL)=2414.855 | | E(DIHE)=1933.504 E(IMPR)=215.745 E(VDW )=770.069 E(ELEC)=-19293.982 | | E(HARM)=0.000 E(CDIH)=18.792 E(NCS )=0.000 E(NOE )=112.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.708 E(kin)=8984.764 temperature=501.285 | | Etotal =-10881.472 grad(E)=35.537 E(BOND)=2879.195 E(ANGL)=2455.306 | | E(DIHE)=1949.841 E(IMPR)=223.737 E(VDW )=711.975 E(ELEC)=-19233.373 | | E(HARM)=0.000 E(CDIH)=22.622 E(NCS )=0.000 E(NOE )=109.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.495 E(kin)=38.742 temperature=2.162 | | Etotal =73.648 grad(E)=0.240 E(BOND)=43.353 E(ANGL)=42.450 | | E(DIHE)=15.550 E(IMPR)=11.948 E(VDW )=28.694 E(ELEC)=58.712 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=12.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1354.592 E(kin)=8985.574 temperature=501.330 | | Etotal =-10340.166 grad(E)=36.066 E(BOND)=2956.231 E(ANGL)=2446.795 | | E(DIHE)=2096.870 E(IMPR)=195.741 E(VDW )=795.734 E(ELEC)=-18954.068 | | E(HARM)=0.000 E(CDIH)=21.205 E(NCS )=0.000 E(NOE )=101.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=456.959 E(kin)=67.751 temperature=3.780 | | Etotal =465.312 grad(E)=0.525 E(BOND)=84.312 E(ANGL)=50.626 | | E(DIHE)=183.682 E(IMPR)=20.518 E(VDW )=165.701 E(ELEC)=288.249 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=14.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2132.861 E(kin)=8985.581 temperature=501.330 | | Etotal =-11118.442 grad(E)=34.960 E(BOND)=2894.335 E(ANGL)=2391.530 | | E(DIHE)=1910.366 E(IMPR)=194.032 E(VDW )=697.721 E(ELEC)=-19327.714 | | E(HARM)=0.000 E(CDIH)=22.882 E(NCS )=0.000 E(NOE )=98.406 | | 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)=-2083.584 E(kin)=8974.887 temperature=500.734 | | Etotal =-11058.471 grad(E)=35.338 E(BOND)=2854.498 E(ANGL)=2439.932 | | E(DIHE)=1941.844 E(IMPR)=208.661 E(VDW )=761.316 E(ELEC)=-19383.660 | | E(HARM)=0.000 E(CDIH)=21.166 E(NCS )=0.000 E(NOE )=97.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.162 E(kin)=46.962 temperature=2.620 | | Etotal =70.331 grad(E)=0.358 E(BOND)=40.938 E(ANGL)=36.256 | | E(DIHE)=19.391 E(IMPR)=6.311 E(VDW )=52.830 E(ELEC)=66.000 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=6.680 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1458.734 E(kin)=8984.047 temperature=501.245 | | Etotal =-10442.781 grad(E)=35.962 E(BOND)=2941.698 E(ANGL)=2445.815 | | E(DIHE)=2074.723 E(IMPR)=197.587 E(VDW )=790.817 E(ELEC)=-19015.438 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=100.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=494.442 E(kin)=65.296 temperature=3.643 | | Etotal =499.470 grad(E)=0.565 E(BOND)=87.176 E(ANGL)=48.892 | | E(DIHE)=178.650 E(IMPR)=19.672 E(VDW )=155.172 E(ELEC)=307.308 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=13.475 | | 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 626389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2265.832 E(kin)=9035.549 temperature=504.118 | | Etotal =-11301.381 grad(E)=35.029 E(BOND)=2862.932 E(ANGL)=2386.707 | | E(DIHE)=1935.700 E(IMPR)=210.484 E(VDW )=744.716 E(ELEC)=-19562.089 | | E(HARM)=0.000 E(CDIH)=21.547 E(NCS )=0.000 E(NOE )=98.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2222.589 E(kin)=8980.092 temperature=501.024 | | Etotal =-11202.681 grad(E)=35.191 E(BOND)=2844.560 E(ANGL)=2450.918 | | E(DIHE)=1917.428 E(IMPR)=207.389 E(VDW )=765.395 E(ELEC)=-19519.040 | | E(HARM)=0.000 E(CDIH)=24.280 E(NCS )=0.000 E(NOE )=106.390 | | 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)=53.176 E(kin)=52.369 temperature=2.922 | | Etotal =69.094 grad(E)=0.380 E(BOND)=38.464 E(ANGL)=49.101 | | E(DIHE)=12.433 E(IMPR)=9.584 E(VDW )=27.102 E(ELEC)=80.828 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=4.218 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1554.215 E(kin)=8983.553 temperature=501.217 | | Etotal =-10537.768 grad(E)=35.866 E(BOND)=2929.555 E(ANGL)=2446.453 | | E(DIHE)=2055.061 E(IMPR)=198.812 E(VDW )=787.640 E(ELEC)=-19078.388 | | E(HARM)=0.000 E(CDIH)=21.584 E(NCS )=0.000 E(NOE )=101.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=527.338 E(kin)=63.837 temperature=3.562 | | Etotal =531.076 grad(E)=0.602 E(BOND)=88.694 E(ANGL)=48.947 | | E(DIHE)=175.076 E(IMPR)=18.990 E(VDW )=145.708 E(ELEC)=333.450 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=12.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2434.010 E(kin)=9041.098 temperature=504.428 | | Etotal =-11475.108 grad(E)=35.022 E(BOND)=2813.509 E(ANGL)=2385.252 | | E(DIHE)=2010.179 E(IMPR)=197.666 E(VDW )=652.254 E(ELEC)=-19638.393 | | E(HARM)=0.000 E(CDIH)=22.222 E(NCS )=0.000 E(NOE )=82.204 | | 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)=-2362.822 E(kin)=8983.852 temperature=501.234 | | Etotal =-11346.673 grad(E)=35.073 E(BOND)=2818.325 E(ANGL)=2395.120 | | E(DIHE)=1982.161 E(IMPR)=196.928 E(VDW )=699.211 E(ELEC)=-19555.137 | | E(HARM)=0.000 E(CDIH)=25.521 E(NCS )=0.000 E(NOE )=91.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.274 E(kin)=52.006 temperature=2.902 | | Etotal =61.045 grad(E)=0.305 E(BOND)=28.621 E(ANGL)=44.298 | | E(DIHE)=18.498 E(IMPR)=8.258 E(VDW )=33.170 E(ELEC)=36.905 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=8.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1644.061 E(kin)=8983.586 temperature=501.219 | | Etotal =-10627.647 grad(E)=35.778 E(BOND)=2917.196 E(ANGL)=2440.749 | | E(DIHE)=2046.961 E(IMPR)=198.603 E(VDW )=777.814 E(ELEC)=-19131.361 | | E(HARM)=0.000 E(CDIH)=22.022 E(NCS )=0.000 E(NOE )=100.369 | | 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 450 steps ----------------------- | E(kin)+E(total)=558.497 E(kin)=62.633 temperature=3.494 | | Etotal =561.910 grad(E)=0.628 E(BOND)=91.135 E(ANGL)=51.068 | | E(DIHE)=166.760 E(IMPR)=18.124 E(VDW )=140.593 E(ELEC)=348.475 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=12.807 | | 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 649106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2660.378 E(kin)=8954.555 temperature=499.599 | | Etotal =-11614.933 grad(E)=35.118 E(BOND)=2762.942 E(ANGL)=2428.978 | | E(DIHE)=1959.922 E(IMPR)=196.612 E(VDW )=718.036 E(ELEC)=-19792.721 | | E(HARM)=0.000 E(CDIH)=17.950 E(NCS )=0.000 E(NOE )=93.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.780 E(kin)=8988.344 temperature=501.485 | | Etotal =-11509.124 grad(E)=34.905 E(BOND)=2799.088 E(ANGL)=2377.224 | | E(DIHE)=1987.421 E(IMPR)=191.331 E(VDW )=694.210 E(ELEC)=-19670.332 | | E(HARM)=0.000 E(CDIH)=20.506 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 50 steps ----------------------- | E(kin)+E(total)=73.409 E(kin)=59.977 temperature=3.346 | | Etotal =101.961 grad(E)=0.350 E(BOND)=30.837 E(ANGL)=43.176 | | E(DIHE)=21.972 E(IMPR)=6.906 E(VDW )=32.774 E(ELEC)=80.516 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=7.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1731.732 E(kin)=8984.062 temperature=501.246 | | Etotal =-10715.794 grad(E)=35.690 E(BOND)=2905.386 E(ANGL)=2434.396 | | E(DIHE)=2041.007 E(IMPR)=197.875 E(VDW )=769.454 E(ELEC)=-19185.258 | | E(HARM)=0.000 E(CDIH)=21.870 E(NCS )=0.000 E(NOE )=99.474 | | 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 500 steps ----------------------- | E(kin)+E(total)=591.982 E(kin)=62.389 temperature=3.481 | | Etotal =595.935 grad(E)=0.660 E(BOND)=93.945 E(ANGL)=53.821 | | E(DIHE)=159.359 E(IMPR)=17.468 E(VDW )=136.112 E(ELEC)=368.895 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=12.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2594.760 E(kin)=8866.523 temperature=494.688 | | Etotal =-11461.283 grad(E)=35.140 E(BOND)=2818.127 E(ANGL)=2508.881 | | E(DIHE)=1945.218 E(IMPR)=180.121 E(VDW )=719.631 E(ELEC)=-19749.786 | | E(HARM)=0.000 E(CDIH)=22.792 E(NCS )=0.000 E(NOE )=93.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.568 E(kin)=8951.466 temperature=499.427 | | Etotal =-11583.034 grad(E)=34.767 E(BOND)=2776.668 E(ANGL)=2402.124 | | E(DIHE)=1957.658 E(IMPR)=189.283 E(VDW )=705.416 E(ELEC)=-19724.969 | | E(HARM)=0.000 E(CDIH)=22.633 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.452 E(kin)=56.320 temperature=3.142 | | Etotal =80.085 grad(E)=0.284 E(BOND)=43.745 E(ANGL)=32.552 | | E(DIHE)=16.276 E(IMPR)=5.425 E(VDW )=23.746 E(ELEC)=44.264 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1813.536 E(kin)=8981.099 temperature=501.080 | | Etotal =-10794.634 grad(E)=35.606 E(BOND)=2893.684 E(ANGL)=2431.463 | | E(DIHE)=2033.430 E(IMPR)=197.094 E(VDW )=763.632 E(ELEC)=-19234.322 | | E(HARM)=0.000 E(CDIH)=21.939 E(NCS )=0.000 E(NOE )=98.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=621.147 E(kin)=62.567 temperature=3.491 | | Etotal =620.962 grad(E)=0.689 E(BOND)=97.809 E(ANGL)=53.064 | | E(DIHE)=153.899 E(IMPR)=16.917 E(VDW )=131.272 E(ELEC)=384.661 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=12.756 | | 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 671150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2650.116 E(kin)=8941.535 temperature=498.873 | | Etotal =-11591.651 grad(E)=34.768 E(BOND)=2772.118 E(ANGL)=2476.922 | | E(DIHE)=1907.748 E(IMPR)=180.823 E(VDW )=735.990 E(ELEC)=-19803.720 | | E(HARM)=0.000 E(CDIH)=25.496 E(NCS )=0.000 E(NOE )=112.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.069 E(kin)=8968.901 temperature=500.400 | | Etotal =-11648.970 grad(E)=34.749 E(BOND)=2767.760 E(ANGL)=2420.638 | | E(DIHE)=1920.752 E(IMPR)=189.614 E(VDW )=681.358 E(ELEC)=-19749.585 | | E(HARM)=0.000 E(CDIH)=22.197 E(NCS )=0.000 E(NOE )=98.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.108 E(kin)=58.606 temperature=3.270 | | Etotal =79.879 grad(E)=0.196 E(BOND)=33.181 E(ANGL)=37.798 | | E(DIHE)=15.892 E(IMPR)=6.448 E(VDW )=42.126 E(ELEC)=50.989 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=9.514 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1885.747 E(kin)=8980.082 temperature=501.024 | | Etotal =-10865.829 grad(E)=35.535 E(BOND)=2883.190 E(ANGL)=2430.561 | | E(DIHE)=2024.040 E(IMPR)=196.471 E(VDW )=756.776 E(ELEC)=-19277.261 | | E(HARM)=0.000 E(CDIH)=21.961 E(NCS )=0.000 E(NOE )=98.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=641.427 E(kin)=62.338 temperature=3.478 | | Etotal =640.115 grad(E)=0.703 E(BOND)=100.361 E(ANGL)=52.050 | | E(DIHE)=150.672 E(IMPR)=16.434 E(VDW )=128.301 E(ELEC)=395.134 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=12.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2783.355 E(kin)=9036.238 temperature=504.157 | | Etotal =-11819.593 grad(E)=34.595 E(BOND)=2781.154 E(ANGL)=2379.968 | | E(DIHE)=1948.469 E(IMPR)=187.974 E(VDW )=693.178 E(ELEC)=-19948.095 | | E(HARM)=0.000 E(CDIH)=23.381 E(NCS )=0.000 E(NOE )=114.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.787 E(kin)=8980.976 temperature=501.074 | | Etotal =-11739.762 grad(E)=34.695 E(BOND)=2766.715 E(ANGL)=2393.447 | | E(DIHE)=1934.699 E(IMPR)=187.694 E(VDW )=650.429 E(ELEC)=-19799.088 | | E(HARM)=0.000 E(CDIH)=21.769 E(NCS )=0.000 E(NOE )=104.574 | | 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)=66.569 E(kin)=52.943 temperature=2.954 | | Etotal =70.453 grad(E)=0.235 E(BOND)=35.280 E(ANGL)=57.423 | | E(DIHE)=16.820 E(IMPR)=3.365 E(VDW )=41.691 E(ELEC)=66.871 | | E(HARM)=0.000 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=13.860 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1952.904 E(kin)=8980.151 temperature=501.027 | | Etotal =-10933.055 grad(E)=35.470 E(BOND)=2874.231 E(ANGL)=2427.706 | | E(DIHE)=2017.168 E(IMPR)=195.796 E(VDW )=748.595 E(ELEC)=-19317.402 | | E(HARM)=0.000 E(CDIH)=21.946 E(NCS )=0.000 E(NOE )=98.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=658.970 E(kin)=61.667 temperature=3.441 | | Etotal =657.907 grad(E)=0.714 E(BOND)=101.767 E(ANGL)=53.406 | | E(DIHE)=146.780 E(IMPR)=15.989 E(VDW )=127.011 E(ELEC)=404.722 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=12.732 | | 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 690388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2762.599 E(kin)=8938.028 temperature=498.677 | | Etotal =-11700.627 grad(E)=34.747 E(BOND)=2802.813 E(ANGL)=2419.473 | | E(DIHE)=1919.480 E(IMPR)=207.059 E(VDW )=703.921 E(ELEC)=-19858.529 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=92.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2809.566 E(kin)=8956.929 temperature=499.732 | | Etotal =-11766.494 grad(E)=34.742 E(BOND)=2767.002 E(ANGL)=2401.787 | | E(DIHE)=1922.833 E(IMPR)=200.935 E(VDW )=697.293 E(ELEC)=-19884.464 | | E(HARM)=0.000 E(CDIH)=19.820 E(NCS )=0.000 E(NOE )=108.301 | | 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)=20.791 E(kin)=38.801 temperature=2.165 | | Etotal =44.453 grad(E)=0.160 E(BOND)=39.157 E(ANGL)=29.060 | | E(DIHE)=17.811 E(IMPR)=3.656 E(VDW )=26.166 E(ELEC)=61.336 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=8.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2014.094 E(kin)=8978.492 temperature=500.935 | | Etotal =-10992.586 grad(E)=35.418 E(BOND)=2866.571 E(ANGL)=2425.854 | | E(DIHE)=2010.430 E(IMPR)=196.163 E(VDW )=744.931 E(ELEC)=-19357.906 | | E(HARM)=0.000 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=99.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=672.257 E(kin)=60.617 temperature=3.382 | | Etotal =669.431 grad(E)=0.715 E(BOND)=102.416 E(ANGL)=52.472 | | E(DIHE)=143.591 E(IMPR)=15.495 E(VDW )=123.300 E(ELEC)=416.770 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=12.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2897.433 E(kin)=8920.477 temperature=497.698 | | Etotal =-11817.910 grad(E)=34.732 E(BOND)=2740.192 E(ANGL)=2457.355 | | E(DIHE)=1923.260 E(IMPR)=189.055 E(VDW )=653.211 E(ELEC)=-19896.067 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=98.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2827.971 E(kin)=8978.227 temperature=500.920 | | Etotal =-11806.198 grad(E)=34.710 E(BOND)=2772.015 E(ANGL)=2443.628 | | E(DIHE)=1912.117 E(IMPR)=196.234 E(VDW )=606.249 E(ELEC)=-19851.854 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=97.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.130 E(kin)=45.728 temperature=2.551 | | Etotal =66.639 grad(E)=0.229 E(BOND)=40.338 E(ANGL)=32.321 | | E(DIHE)=7.146 E(IMPR)=5.733 E(VDW )=49.359 E(ELEC)=43.290 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2068.352 E(kin)=8978.475 temperature=500.934 | | Etotal =-11046.827 grad(E)=35.371 E(BOND)=2860.268 E(ANGL)=2427.039 | | E(DIHE)=2003.875 E(IMPR)=196.168 E(VDW )=735.685 E(ELEC)=-19390.836 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=99.459 | | 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 750 steps ----------------------- | E(kin)+E(total)=680.597 E(kin)=59.740 temperature=3.333 | | Etotal =678.046 grad(E)=0.715 E(BOND)=102.247 E(ANGL)=51.566 | | E(DIHE)=140.885 E(IMPR)=15.042 E(VDW )=124.694 E(ELEC)=421.216 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=12.345 | | 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 707365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2850.128 E(kin)=8997.977 temperature=502.022 | | Etotal =-11848.105 grad(E)=34.736 E(BOND)=2751.197 E(ANGL)=2410.142 | | E(DIHE)=1925.917 E(IMPR)=191.749 E(VDW )=687.648 E(ELEC)=-19929.372 | | E(HARM)=0.000 E(CDIH)=19.743 E(NCS )=0.000 E(NOE )=94.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2891.021 E(kin)=8958.433 temperature=499.816 | | Etotal =-11849.454 grad(E)=34.701 E(BOND)=2755.685 E(ANGL)=2418.580 | | E(DIHE)=1918.737 E(IMPR)=189.778 E(VDW )=627.489 E(ELEC)=-19875.115 | | E(HARM)=0.000 E(CDIH)=22.137 E(NCS )=0.000 E(NOE )=93.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.007 E(kin)=39.989 temperature=2.231 | | Etotal =49.687 grad(E)=0.198 E(BOND)=40.139 E(ANGL)=28.065 | | E(DIHE)=7.613 E(IMPR)=4.640 E(VDW )=28.932 E(ELEC)=44.968 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=5.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2119.769 E(kin)=8977.222 temperature=500.864 | | Etotal =-11096.991 grad(E)=35.329 E(BOND)=2853.731 E(ANGL)=2426.511 | | E(DIHE)=1998.554 E(IMPR)=195.768 E(VDW )=728.923 E(ELEC)=-19421.103 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=99.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=688.463 E(kin)=58.901 temperature=3.286 | | Etotal =684.773 grad(E)=0.713 E(BOND)=102.678 E(ANGL)=50.461 | | E(DIHE)=137.972 E(IMPR)=14.692 E(VDW )=123.754 E(ELEC)=424.503 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=12.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2930.961 E(kin)=8983.034 temperature=501.188 | | Etotal =-11913.996 grad(E)=34.470 E(BOND)=2721.365 E(ANGL)=2400.336 | | E(DIHE)=1922.338 E(IMPR)=182.658 E(VDW )=700.722 E(ELEC)=-19958.805 | | E(HARM)=0.000 E(CDIH)=18.696 E(NCS )=0.000 E(NOE )=98.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.087 E(kin)=8970.402 temperature=500.484 | | Etotal =-11851.490 grad(E)=34.719 E(BOND)=2773.471 E(ANGL)=2406.002 | | E(DIHE)=1923.508 E(IMPR)=188.712 E(VDW )=737.539 E(ELEC)=-19996.193 | | E(HARM)=0.000 E(CDIH)=21.504 E(NCS )=0.000 E(NOE )=93.968 | | 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)=24.347 E(kin)=34.633 temperature=1.932 | | Etotal =44.762 grad(E)=0.219 E(BOND)=39.956 E(ANGL)=40.163 | | E(DIHE)=15.156 E(IMPR)=5.026 E(VDW )=35.608 E(ELEC)=43.728 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2164.553 E(kin)=8976.821 temperature=500.842 | | Etotal =-11141.373 grad(E)=35.293 E(BOND)=2849.010 E(ANGL)=2425.304 | | E(DIHE)=1994.140 E(IMPR)=195.353 E(VDW )=729.430 E(ELEC)=-19454.932 | | E(HARM)=0.000 E(CDIH)=21.550 E(NCS )=0.000 E(NOE )=98.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=691.537 E(kin)=57.779 temperature=3.224 | | Etotal =687.724 grad(E)=0.708 E(BOND)=101.848 E(ANGL)=50.147 | | E(DIHE)=135.062 E(IMPR)=14.402 E(VDW )=120.386 E(ELEC)=433.619 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=11.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2924.472 E(kin)=8991.237 temperature=501.646 | | Etotal =-11915.709 grad(E)=34.534 E(BOND)=2721.880 E(ANGL)=2405.090 | | E(DIHE)=1904.714 E(IMPR)=201.289 E(VDW )=544.972 E(ELEC)=-19817.195 | | E(HARM)=0.000 E(CDIH)=25.097 E(NCS )=0.000 E(NOE )=98.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2912.009 E(kin)=8961.165 temperature=499.968 | | Etotal =-11873.173 grad(E)=34.736 E(BOND)=2760.286 E(ANGL)=2448.523 | | E(DIHE)=1924.311 E(IMPR)=187.411 E(VDW )=538.931 E(ELEC)=-19850.108 | | E(HARM)=0.000 E(CDIH)=18.625 E(NCS )=0.000 E(NOE )=98.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.634 E(kin)=49.489 temperature=2.761 | | Etotal =50.450 grad(E)=0.302 E(BOND)=36.848 E(ANGL)=39.987 | | E(DIHE)=8.533 E(IMPR)=4.888 E(VDW )=48.317 E(ELEC)=52.915 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=4.109 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2206.078 E(kin)=8975.951 temperature=500.793 | | Etotal =-11182.029 grad(E)=35.262 E(BOND)=2844.081 E(ANGL)=2426.594 | | E(DIHE)=1990.260 E(IMPR)=194.912 E(VDW )=718.847 E(ELEC)=-19476.886 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=98.776 | | 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 900 steps ----------------------- | E(kin)+E(total)=693.529 E(kin)=57.462 temperature=3.206 | | Etotal =689.151 grad(E)=0.704 E(BOND)=101.416 E(ANGL)=49.921 | | E(DIHE)=132.243 E(IMPR)=14.161 E(VDW )=125.385 E(ELEC)=431.194 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=11.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2938.314 E(kin)=8876.556 temperature=495.248 | | Etotal =-11814.870 grad(E)=34.609 E(BOND)=2731.553 E(ANGL)=2477.013 | | E(DIHE)=1906.959 E(IMPR)=185.566 E(VDW )=531.916 E(ELEC)=-19765.958 | | E(HARM)=0.000 E(CDIH)=24.946 E(NCS )=0.000 E(NOE )=93.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2917.923 E(kin)=8960.566 temperature=499.935 | | Etotal =-11878.489 grad(E)=34.822 E(BOND)=2765.888 E(ANGL)=2407.771 | | E(DIHE)=1900.162 E(IMPR)=189.614 E(VDW )=615.105 E(ELEC)=-19872.245 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=97.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.323 E(kin)=50.290 temperature=2.806 | | Etotal =55.122 grad(E)=0.249 E(BOND)=50.077 E(ANGL)=47.005 | | E(DIHE)=8.596 E(IMPR)=11.517 E(VDW )=42.209 E(ELEC)=46.488 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2243.543 E(kin)=8975.141 temperature=500.748 | | Etotal =-11218.685 grad(E)=35.239 E(BOND)=2839.966 E(ANGL)=2425.603 | | E(DIHE)=1985.518 E(IMPR)=194.633 E(VDW )=713.387 E(ELEC)=-19497.695 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=98.704 | | 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 950 steps ----------------------- | E(kin)+E(total)=693.525 E(kin)=57.210 temperature=3.192 | | Etotal =688.679 grad(E)=0.694 E(BOND)=100.900 E(ANGL)=49.949 | | E(DIHE)=130.294 E(IMPR)=14.084 E(VDW )=124.597 E(ELEC)=429.011 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=11.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2851.487 E(kin)=8945.144 temperature=499.074 | | Etotal =-11796.631 grad(E)=34.854 E(BOND)=2785.026 E(ANGL)=2452.249 | | E(DIHE)=1901.232 E(IMPR)=204.800 E(VDW )=606.755 E(ELEC)=-19861.746 | | E(HARM)=0.000 E(CDIH)=26.043 E(NCS )=0.000 E(NOE )=89.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2842.144 E(kin)=8952.720 temperature=499.497 | | Etotal =-11794.864 grad(E)=34.909 E(BOND)=2781.286 E(ANGL)=2475.584 | | E(DIHE)=1912.215 E(IMPR)=199.515 E(VDW )=575.010 E(ELEC)=-19850.790 | | E(HARM)=0.000 E(CDIH)=20.941 E(NCS )=0.000 E(NOE )=91.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.221 E(kin)=57.442 temperature=3.205 | | Etotal =56.785 grad(E)=0.328 E(BOND)=48.224 E(ANGL)=33.226 | | E(DIHE)=8.238 E(IMPR)=6.671 E(VDW )=29.943 E(ELEC)=45.399 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=6.494 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2273.473 E(kin)=8974.020 temperature=500.685 | | Etotal =-11247.494 grad(E)=35.223 E(BOND)=2837.032 E(ANGL)=2428.102 | | E(DIHE)=1981.853 E(IMPR)=194.877 E(VDW )=706.468 E(ELEC)=-19515.349 | | E(HARM)=0.000 E(CDIH)=21.186 E(NCS )=0.000 E(NOE )=98.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=688.468 E(kin)=57.430 temperature=3.204 | | Etotal =683.004 grad(E)=0.685 E(BOND)=99.758 E(ANGL)=50.438 | | E(DIHE)=128.009 E(IMPR)=13.849 E(VDW )=125.310 E(ELEC)=425.292 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=11.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2811.920 E(kin)=9003.192 temperature=502.313 | | Etotal =-11815.112 grad(E)=34.724 E(BOND)=2753.298 E(ANGL)=2426.128 | | E(DIHE)=1882.319 E(IMPR)=212.023 E(VDW )=451.504 E(ELEC)=-19674.400 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=119.938 | | 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)=-2858.017 E(kin)=8959.786 temperature=499.891 | | Etotal =-11817.802 grad(E)=34.878 E(BOND)=2765.528 E(ANGL)=2441.519 | | E(DIHE)=1901.428 E(IMPR)=201.794 E(VDW )=479.336 E(ELEC)=-19732.591 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=104.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.215 E(kin)=46.963 temperature=2.620 | | Etotal =52.601 grad(E)=0.192 E(BOND)=39.436 E(ANGL)=31.653 | | E(DIHE)=6.759 E(IMPR)=6.070 E(VDW )=68.087 E(ELEC)=84.531 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=8.585 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2301.309 E(kin)=8973.342 temperature=500.648 | | Etotal =-11274.651 grad(E)=35.206 E(BOND)=2833.627 E(ANGL)=2428.741 | | E(DIHE)=1978.023 E(IMPR)=195.207 E(VDW )=695.652 E(ELEC)=-19525.694 | | E(HARM)=0.000 E(CDIH)=21.149 E(NCS )=0.000 E(NOE )=98.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=683.338 E(kin)=57.055 temperature=3.183 | | Etotal =677.616 grad(E)=0.673 E(BOND)=98.912 E(ANGL)=49.787 | | E(DIHE)=126.101 E(IMPR)=13.660 E(VDW )=132.345 E(ELEC)=418.020 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=11.338 | | 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 724233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2789.558 E(kin)=8919.802 temperature=497.660 | | Etotal =-11709.360 grad(E)=35.220 E(BOND)=2844.743 E(ANGL)=2441.595 | | E(DIHE)=1894.796 E(IMPR)=201.389 E(VDW )=437.500 E(ELEC)=-19635.772 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=92.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.527 E(kin)=8957.839 temperature=499.783 | | Etotal =-11774.365 grad(E)=34.905 E(BOND)=2775.862 E(ANGL)=2440.168 | | E(DIHE)=1876.497 E(IMPR)=207.957 E(VDW )=474.085 E(ELEC)=-19678.599 | | E(HARM)=0.000 E(CDIH)=16.836 E(NCS )=0.000 E(NOE )=112.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.300 E(kin)=41.955 temperature=2.341 | | Etotal =48.408 grad(E)=0.303 E(BOND)=45.078 E(ANGL)=33.610 | | E(DIHE)=8.084 E(IMPR)=7.376 E(VDW )=18.556 E(ELEC)=50.622 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=15.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2324.728 E(kin)=8972.638 temperature=500.608 | | Etotal =-11297.365 grad(E)=35.193 E(BOND)=2831.001 E(ANGL)=2429.261 | | E(DIHE)=1973.409 E(IMPR)=195.786 E(VDW )=685.581 E(ELEC)=-19532.645 | | E(HARM)=0.000 E(CDIH)=20.953 E(NCS )=0.000 E(NOE )=99.289 | | 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 1100 steps ----------------------- | E(kin)+E(total)=676.212 E(kin)=56.549 temperature=3.155 | | Etotal =670.249 grad(E)=0.664 E(BOND)=97.857 E(ANGL)=49.225 | | E(DIHE)=125.016 E(IMPR)=13.698 E(VDW )=137.349 E(ELEC)=409.791 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=11.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2855.728 E(kin)=8904.094 temperature=496.784 | | Etotal =-11759.822 grad(E)=35.094 E(BOND)=2812.900 E(ANGL)=2394.572 | | E(DIHE)=1870.167 E(IMPR)=191.628 E(VDW )=430.565 E(ELEC)=-19595.178 | | E(HARM)=0.000 E(CDIH)=27.809 E(NCS )=0.000 E(NOE )=107.715 | | 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)=-2830.795 E(kin)=8969.513 temperature=500.434 | | Etotal =-11800.308 grad(E)=34.905 E(BOND)=2784.416 E(ANGL)=2407.558 | | E(DIHE)=1867.971 E(IMPR)=205.736 E(VDW )=457.767 E(ELEC)=-19643.179 | | E(HARM)=0.000 E(CDIH)=19.250 E(NCS )=0.000 E(NOE )=100.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.621 E(kin)=44.215 temperature=2.467 | | Etotal =44.918 grad(E)=0.238 E(BOND)=40.879 E(ANGL)=29.815 | | E(DIHE)=9.589 E(IMPR)=6.736 E(VDW )=49.259 E(ELEC)=42.851 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2346.731 E(kin)=8972.502 temperature=500.601 | | Etotal =-11319.233 grad(E)=35.180 E(BOND)=2828.976 E(ANGL)=2428.317 | | E(DIHE)=1968.824 E(IMPR)=196.219 E(VDW )=675.676 E(ELEC)=-19537.450 | | E(HARM)=0.000 E(CDIH)=20.879 E(NCS )=0.000 E(NOE )=99.328 | | 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 1150 steps ----------------------- | E(kin)+E(total)=669.364 E(kin)=56.073 temperature=3.128 | | Etotal =663.558 grad(E)=0.654 E(BOND)=96.554 E(ANGL)=48.744 | | E(DIHE)=124.160 E(IMPR)=13.622 E(VDW )=142.507 E(ELEC)=401.516 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=11.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2686.819 E(kin)=8907.318 temperature=496.964 | | Etotal =-11594.137 grad(E)=35.262 E(BOND)=2830.648 E(ANGL)=2436.556 | | E(DIHE)=1901.004 E(IMPR)=204.457 E(VDW )=320.700 E(ELEC)=-19411.747 | | E(HARM)=0.000 E(CDIH)=23.279 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.895 E(kin)=8941.023 temperature=498.844 | | Etotal =-11676.918 grad(E)=35.028 E(BOND)=2785.163 E(ANGL)=2405.874 | | E(DIHE)=1894.788 E(IMPR)=193.047 E(VDW )=437.176 E(ELEC)=-19511.963 | | E(HARM)=0.000 E(CDIH)=23.623 E(NCS )=0.000 E(NOE )=95.373 | | 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)=46.858 E(kin)=46.082 temperature=2.571 | | Etotal =50.698 grad(E)=0.199 E(BOND)=34.355 E(ANGL)=29.728 | | E(DIHE)=13.265 E(IMPR)=6.044 E(VDW )=50.364 E(ELEC)=50.078 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=9.033 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2362.946 E(kin)=8971.190 temperature=500.528 | | Etotal =-11334.136 grad(E)=35.174 E(BOND)=2827.150 E(ANGL)=2427.382 | | E(DIHE)=1965.740 E(IMPR)=196.087 E(VDW )=665.738 E(ELEC)=-19536.388 | | E(HARM)=0.000 E(CDIH)=20.993 E(NCS )=0.000 E(NOE )=99.163 | | 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 1200 steps ----------------------- | E(kin)+E(total)=659.939 E(kin)=56.046 temperature=3.127 | | Etotal =653.589 grad(E)=0.642 E(BOND)=95.184 E(ANGL)=48.311 | | E(DIHE)=122.473 E(IMPR)=13.407 E(VDW )=147.781 E(ELEC)=393.228 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=11.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2732.788 E(kin)=8921.849 temperature=497.775 | | Etotal =-11654.637 grad(E)=34.909 E(BOND)=2764.711 E(ANGL)=2495.154 | | E(DIHE)=1879.241 E(IMPR)=191.729 E(VDW )=397.942 E(ELEC)=-19500.009 | | E(HARM)=0.000 E(CDIH)=23.392 E(NCS )=0.000 E(NOE )=93.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2675.453 E(kin)=8967.394 temperature=500.316 | | Etotal =-11642.847 grad(E)=34.991 E(BOND)=2787.885 E(ANGL)=2440.891 | | E(DIHE)=1892.740 E(IMPR)=194.634 E(VDW )=365.414 E(ELEC)=-19439.900 | | E(HARM)=0.000 E(CDIH)=19.084 E(NCS )=0.000 E(NOE )=96.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.892 E(kin)=40.799 temperature=2.276 | | Etotal =52.791 grad(E)=0.240 E(BOND)=40.349 E(ANGL)=44.634 | | E(DIHE)=12.221 E(IMPR)=6.306 E(VDW )=33.854 E(ELEC)=52.120 | | E(HARM)=0.000 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2375.446 E(kin)=8971.038 temperature=500.519 | | Etotal =-11346.485 grad(E)=35.166 E(BOND)=2825.579 E(ANGL)=2427.922 | | E(DIHE)=1962.820 E(IMPR)=196.029 E(VDW )=653.725 E(ELEC)=-19532.529 | | E(HARM)=0.000 E(CDIH)=20.917 E(NCS )=0.000 E(NOE )=99.052 | | 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 1250 steps ----------------------- | E(kin)+E(total)=649.528 E(kin)=55.522 temperature=3.098 | | Etotal =643.322 grad(E)=0.632 E(BOND)=93.925 E(ANGL)=48.242 | | E(DIHE)=120.873 E(IMPR)=13.200 E(VDW )=156.445 E(ELEC)=385.888 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=11.585 | | 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 722790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2747.009 E(kin)=8987.050 temperature=501.412 | | Etotal =-11734.060 grad(E)=34.886 E(BOND)=2822.653 E(ANGL)=2400.920 | | E(DIHE)=1855.195 E(IMPR)=196.034 E(VDW )=501.783 E(ELEC)=-19633.637 | | E(HARM)=0.000 E(CDIH)=17.310 E(NCS )=0.000 E(NOE )=105.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2762.680 E(kin)=8964.616 temperature=500.161 | | Etotal =-11727.296 grad(E)=34.935 E(BOND)=2793.149 E(ANGL)=2420.367 | | E(DIHE)=1865.648 E(IMPR)=204.415 E(VDW )=468.968 E(ELEC)=-19594.990 | | E(HARM)=0.000 E(CDIH)=22.640 E(NCS )=0.000 E(NOE )=92.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.296 E(kin)=44.129 temperature=2.462 | | Etotal =55.142 grad(E)=0.143 E(BOND)=30.066 E(ANGL)=28.963 | | E(DIHE)=11.409 E(IMPR)=7.330 E(VDW )=39.089 E(ELEC)=41.535 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=9.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2390.340 E(kin)=8970.791 temperature=500.505 | | Etotal =-11361.131 grad(E)=35.158 E(BOND)=2824.332 E(ANGL)=2427.632 | | E(DIHE)=1959.082 E(IMPR)=196.351 E(VDW )=646.619 E(ELEC)=-19534.931 | | E(HARM)=0.000 E(CDIH)=20.983 E(NCS )=0.000 E(NOE )=98.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=641.304 E(kin)=55.141 temperature=3.076 | | Etotal =635.157 grad(E)=0.622 E(BOND)=92.500 E(ANGL)=47.667 | | E(DIHE)=120.011 E(IMPR)=13.123 E(VDW )=157.654 E(ELEC)=378.673 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=11.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2722.697 E(kin)=9021.698 temperature=503.346 | | Etotal =-11744.395 grad(E)=35.104 E(BOND)=2804.226 E(ANGL)=2442.162 | | E(DIHE)=1838.475 E(IMPR)=200.895 E(VDW )=511.661 E(ELEC)=-19678.643 | | E(HARM)=0.000 E(CDIH)=20.926 E(NCS )=0.000 E(NOE )=115.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2755.576 E(kin)=8961.000 temperature=499.959 | | Etotal =-11716.576 grad(E)=35.002 E(BOND)=2794.410 E(ANGL)=2431.054 | | E(DIHE)=1851.330 E(IMPR)=207.562 E(VDW )=565.465 E(ELEC)=-19686.731 | | E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=99.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.072 E(kin)=39.411 temperature=2.199 | | Etotal =40.956 grad(E)=0.184 E(BOND)=33.826 E(ANGL)=27.032 | | E(DIHE)=8.564 E(IMPR)=5.873 E(VDW )=57.009 E(ELEC)=48.421 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2403.867 E(kin)=8970.429 temperature=500.485 | | Etotal =-11374.296 grad(E)=35.152 E(BOND)=2823.224 E(ANGL)=2427.759 | | E(DIHE)=1955.091 E(IMPR)=196.766 E(VDW )=643.614 E(ELEC)=-19540.553 | | E(HARM)=0.000 E(CDIH)=20.977 E(NCS )=0.000 E(NOE )=98.827 | | 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 1350 steps ----------------------- | E(kin)+E(total)=633.094 E(kin)=54.671 temperature=3.050 | | Etotal =626.938 grad(E)=0.612 E(BOND)=91.179 E(ANGL)=47.069 | | E(DIHE)=119.524 E(IMPR)=13.099 E(VDW )=155.851 E(ELEC)=372.815 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=11.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2702.369 E(kin)=8984.508 temperature=501.271 | | Etotal =-11686.877 grad(E)=35.045 E(BOND)=2830.960 E(ANGL)=2453.618 | | E(DIHE)=1856.458 E(IMPR)=200.817 E(VDW )=349.943 E(ELEC)=-19506.321 | | E(HARM)=0.000 E(CDIH)=21.831 E(NCS )=0.000 E(NOE )=105.817 | | 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)=-2734.483 E(kin)=8957.827 temperature=499.782 | | Etotal =-11692.310 grad(E)=34.963 E(BOND)=2794.857 E(ANGL)=2469.989 | | E(DIHE)=1853.881 E(IMPR)=197.649 E(VDW )=433.902 E(ELEC)=-19567.915 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=105.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.108 E(kin)=49.679 temperature=2.772 | | Etotal =53.251 grad(E)=0.176 E(BOND)=37.534 E(ANGL)=43.767 | | E(DIHE)=7.715 E(IMPR)=4.294 E(VDW )=65.345 E(ELEC)=84.378 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=6.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2415.675 E(kin)=8969.979 temperature=500.460 | | Etotal =-11385.653 grad(E)=35.145 E(BOND)=2822.211 E(ANGL)=2429.267 | | E(DIHE)=1951.477 E(IMPR)=196.798 E(VDW )=636.124 E(ELEC)=-19541.531 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=99.049 | | 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 1400 steps ----------------------- | E(kin)+E(total)=624.728 E(kin)=54.550 temperature=3.044 | | Etotal =618.545 grad(E)=0.603 E(BOND)=89.971 E(ANGL)=47.604 | | E(DIHE)=118.872 E(IMPR)=12.890 E(VDW )=158.395 E(ELEC)=366.479 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=11.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2692.754 E(kin)=9016.856 temperature=503.075 | | Etotal =-11709.610 grad(E)=34.685 E(BOND)=2816.472 E(ANGL)=2441.741 | | E(DIHE)=1867.845 E(IMPR)=205.575 E(VDW )=492.809 E(ELEC)=-19649.815 | | E(HARM)=0.000 E(CDIH)=18.578 E(NCS )=0.000 E(NOE )=97.184 | | 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)=-2722.132 E(kin)=8960.871 temperature=499.952 | | Etotal =-11683.003 grad(E)=34.929 E(BOND)=2789.539 E(ANGL)=2451.905 | | E(DIHE)=1880.196 E(IMPR)=213.093 E(VDW )=467.690 E(ELEC)=-19597.193 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=91.486 | | 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)=32.164 E(kin)=51.988 temperature=2.901 | | Etotal =58.791 grad(E)=0.238 E(BOND)=40.108 E(ANGL)=37.096 | | E(DIHE)=7.348 E(IMPR)=7.853 E(VDW )=48.854 E(ELEC)=53.426 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=5.088 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2426.242 E(kin)=8969.665 temperature=500.442 | | Etotal =-11395.907 grad(E)=35.138 E(BOND)=2821.084 E(ANGL)=2430.047 | | E(DIHE)=1949.019 E(IMPR)=197.360 E(VDW )=630.316 E(ELEC)=-19543.450 | | E(HARM)=0.000 E(CDIH)=20.929 E(NCS )=0.000 E(NOE )=98.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=616.433 E(kin)=54.489 temperature=3.040 | | Etotal =610.301 grad(E)=0.596 E(BOND)=88.919 E(ANGL)=47.461 | | E(DIHE)=117.535 E(IMPR)=13.091 E(VDW )=158.905 E(ELEC)=360.385 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=11.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2818.725 E(kin)=8992.836 temperature=501.735 | | Etotal =-11811.562 grad(E)=34.967 E(BOND)=2750.200 E(ANGL)=2458.059 | | E(DIHE)=1858.795 E(IMPR)=215.560 E(VDW )=425.363 E(ELEC)=-19652.660 | | E(HARM)=0.000 E(CDIH)=24.428 E(NCS )=0.000 E(NOE )=108.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.767 E(kin)=8977.780 temperature=500.895 | | Etotal =-11688.547 grad(E)=34.957 E(BOND)=2786.146 E(ANGL)=2495.964 | | E(DIHE)=1873.638 E(IMPR)=210.989 E(VDW )=463.357 E(ELEC)=-19648.042 | | E(HARM)=0.000 E(CDIH)=19.413 E(NCS )=0.000 E(NOE )=109.989 | | 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)=34.904 E(kin)=53.147 temperature=2.965 | | Etotal =73.577 grad(E)=0.303 E(BOND)=41.203 E(ANGL)=46.547 | | E(DIHE)=8.029 E(IMPR)=6.608 E(VDW )=21.011 E(ELEC)=30.369 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=8.143 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2435.726 E(kin)=8969.935 temperature=500.458 | | Etotal =-11405.662 grad(E)=35.132 E(BOND)=2819.920 E(ANGL)=2432.245 | | E(DIHE)=1946.506 E(IMPR)=197.814 E(VDW )=624.751 E(ELEC)=-19546.936 | | E(HARM)=0.000 E(CDIH)=20.878 E(NCS )=0.000 E(NOE )=99.162 | | 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 1500 steps ----------------------- | E(kin)+E(total)=608.254 E(kin)=54.465 temperature=3.039 | | Etotal =602.488 grad(E)=0.589 E(BOND)=87.972 E(ANGL)=48.884 | | E(DIHE)=116.358 E(IMPR)=13.157 E(VDW )=159.129 E(ELEC)=354.868 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=11.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 718594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2662.367 E(kin)=8852.892 temperature=493.927 | | Etotal =-11515.259 grad(E)=35.361 E(BOND)=2874.242 E(ANGL)=2537.615 | | E(DIHE)=1856.606 E(IMPR)=215.445 E(VDW )=379.882 E(ELEC)=-19508.738 | | E(HARM)=0.000 E(CDIH)=21.907 E(NCS )=0.000 E(NOE )=107.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.700 E(kin)=8939.192 temperature=498.742 | | Etotal =-11684.892 grad(E)=34.921 E(BOND)=2780.798 E(ANGL)=2474.264 | | E(DIHE)=1849.615 E(IMPR)=216.694 E(VDW )=368.310 E(ELEC)=-19497.822 | | E(HARM)=0.000 E(CDIH)=21.882 E(NCS )=0.000 E(NOE )=101.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.488 E(kin)=66.301 temperature=3.699 | | Etotal =97.852 grad(E)=0.342 E(BOND)=48.491 E(ANGL)=37.674 | | E(DIHE)=12.294 E(IMPR)=11.334 E(VDW )=24.600 E(ELEC)=66.987 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=6.378 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2445.726 E(kin)=8968.943 temperature=500.402 | | Etotal =-11414.669 grad(E)=35.125 E(BOND)=2818.658 E(ANGL)=2433.600 | | E(DIHE)=1943.381 E(IMPR)=198.423 E(VDW )=616.478 E(ELEC)=-19545.352 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=99.233 | | 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 1550 steps ----------------------- | E(kin)+E(total)=601.009 E(kin)=55.155 temperature=3.077 | | Etotal =595.000 grad(E)=0.584 E(BOND)=87.253 E(ANGL)=49.127 | | E(DIHE)=115.760 E(IMPR)=13.520 E(VDW )=163.026 E(ELEC)=349.412 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=11.346 | | 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 717739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2549.335 E(kin)=8958.076 temperature=499.796 | | Etotal =-11507.411 grad(E)=35.481 E(BOND)=2785.741 E(ANGL)=2526.230 | | E(DIHE)=1880.841 E(IMPR)=202.347 E(VDW )=413.807 E(ELEC)=-19429.877 | | E(HARM)=0.000 E(CDIH)=24.337 E(NCS )=0.000 E(NOE )=89.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2585.623 E(kin)=8950.855 temperature=499.393 | | Etotal =-11536.479 grad(E)=35.113 E(BOND)=2804.451 E(ANGL)=2501.516 | | E(DIHE)=1880.032 E(IMPR)=207.944 E(VDW )=399.904 E(ELEC)=-19454.086 | | E(HARM)=0.000 E(CDIH)=22.751 E(NCS )=0.000 E(NOE )=101.010 | | 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)=25.694 E(kin)=46.753 temperature=2.608 | | Etotal =48.901 grad(E)=0.280 E(BOND)=46.526 E(ANGL)=40.763 | | E(DIHE)=10.931 E(IMPR)=7.837 E(VDW )=11.635 E(ELEC)=25.861 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=10.530 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2450.097 E(kin)=8968.378 temperature=500.371 | | Etotal =-11418.476 grad(E)=35.124 E(BOND)=2818.214 E(ANGL)=2435.722 | | E(DIHE)=1941.401 E(IMPR)=198.721 E(VDW )=609.710 E(ELEC)=-19542.500 | | E(HARM)=0.000 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=99.288 | | 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 1600 steps ----------------------- | E(kin)+E(total)=592.062 E(kin)=55.002 temperature=3.069 | | Etotal =586.077 grad(E)=0.577 E(BOND)=86.307 E(ANGL)=50.295 | | E(DIHE)=114.485 E(IMPR)=13.481 E(VDW )=164.837 E(ELEC)=344.306 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=11.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2765.754 E(kin)=8982.609 temperature=501.165 | | Etotal =-11748.363 grad(E)=35.263 E(BOND)=2791.580 E(ANGL)=2450.564 | | E(DIHE)=1839.696 E(IMPR)=218.067 E(VDW )=392.286 E(ELEC)=-19564.148 | | E(HARM)=0.000 E(CDIH)=18.902 E(NCS )=0.000 E(NOE )=104.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2659.034 E(kin)=8989.605 temperature=501.555 | | Etotal =-11648.638 grad(E)=35.091 E(BOND)=2794.362 E(ANGL)=2444.198 | | E(DIHE)=1853.064 E(IMPR)=210.908 E(VDW )=424.997 E(ELEC)=-19497.598 | | E(HARM)=0.000 E(CDIH)=20.098 E(NCS )=0.000 E(NOE )=101.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.181 E(kin)=41.678 temperature=2.325 | | Etotal =74.167 grad(E)=0.293 E(BOND)=32.814 E(ANGL)=33.640 | | E(DIHE)=14.120 E(IMPR)=9.173 E(VDW )=17.111 E(ELEC)=43.396 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2456.429 E(kin)=8969.021 temperature=500.407 | | Etotal =-11425.450 grad(E)=35.123 E(BOND)=2817.491 E(ANGL)=2435.979 | | E(DIHE)=1938.724 E(IMPR)=199.090 E(VDW )=604.113 E(ELEC)=-19541.139 | | E(HARM)=0.000 E(CDIH)=20.942 E(NCS )=0.000 E(NOE )=99.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=584.212 E(kin)=54.767 temperature=3.056 | | Etotal =578.620 grad(E)=0.570 E(BOND)=85.279 E(ANGL)=49.894 | | E(DIHE)=113.776 E(IMPR)=13.533 E(VDW )=165.407 E(ELEC)=339.221 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=11.202 | | 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 716897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2773.869 E(kin)=8889.327 temperature=495.960 | | Etotal =-11663.196 grad(E)=35.183 E(BOND)=2793.764 E(ANGL)=2459.945 | | E(DIHE)=1868.150 E(IMPR)=195.144 E(VDW )=489.510 E(ELEC)=-19577.976 | | E(HARM)=0.000 E(CDIH)=15.880 E(NCS )=0.000 E(NOE )=92.387 | | 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)=-2793.966 E(kin)=8959.884 temperature=499.897 | | Etotal =-11753.850 grad(E)=34.917 E(BOND)=2784.841 E(ANGL)=2473.104 | | E(DIHE)=1855.566 E(IMPR)=205.946 E(VDW )=471.729 E(ELEC)=-19673.241 | | E(HARM)=0.000 E(CDIH)=21.533 E(NCS )=0.000 E(NOE )=106.671 | | 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)=22.958 E(kin)=43.725 temperature=2.440 | | Etotal =46.293 grad(E)=0.159 E(BOND)=31.251 E(ANGL)=22.984 | | E(DIHE)=8.434 E(IMPR)=6.249 E(VDW )=52.661 E(ELEC)=83.636 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=10.356 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2466.356 E(kin)=8968.753 temperature=500.392 | | Etotal =-11435.109 grad(E)=35.117 E(BOND)=2816.531 E(ANGL)=2437.071 | | E(DIHE)=1936.278 E(IMPR)=199.292 E(VDW )=600.219 E(ELEC)=-19545.025 | | E(HARM)=0.000 E(CDIH)=20.959 E(NCS )=0.000 E(NOE )=99.566 | | 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 1700 steps ----------------------- | E(kin)+E(total)=578.388 E(kin)=54.496 temperature=3.040 | | Etotal =572.796 grad(E)=0.564 E(BOND)=84.367 E(ANGL)=49.710 | | E(DIHE)=112.977 E(IMPR)=13.426 E(VDW )=164.732 E(ELEC)=335.246 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=11.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2710.958 E(kin)=8960.559 temperature=499.934 | | Etotal =-11671.517 grad(E)=35.090 E(BOND)=2790.111 E(ANGL)=2459.933 | | E(DIHE)=1864.503 E(IMPR)=200.149 E(VDW )=464.361 E(ELEC)=-19577.402 | | E(HARM)=0.000 E(CDIH)=24.139 E(NCS )=0.000 E(NOE )=102.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2705.525 E(kin)=8956.127 temperature=499.687 | | Etotal =-11661.652 grad(E)=35.036 E(BOND)=2796.400 E(ANGL)=2426.329 | | E(DIHE)=1870.398 E(IMPR)=193.137 E(VDW )=451.741 E(ELEC)=-19524.408 | | E(HARM)=0.000 E(CDIH)=23.760 E(NCS )=0.000 E(NOE )=100.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.534 E(kin)=60.730 temperature=3.388 | | Etotal =64.814 grad(E)=0.286 E(BOND)=34.400 E(ANGL)=29.805 | | E(DIHE)=10.468 E(IMPR)=4.956 E(VDW )=23.649 E(ELEC)=23.057 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=7.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2473.190 E(kin)=8968.392 temperature=500.371 | | Etotal =-11441.582 grad(E)=35.115 E(BOND)=2815.955 E(ANGL)=2436.764 | | E(DIHE)=1934.396 E(IMPR)=199.116 E(VDW )=595.977 E(ELEC)=-19544.436 | | E(HARM)=0.000 E(CDIH)=21.039 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 1750 steps ----------------------- | E(kin)+E(total)=571.492 E(kin)=54.724 temperature=3.053 | | Etotal =565.920 grad(E)=0.558 E(BOND)=83.423 E(ANGL)=49.285 | | E(DIHE)=111.905 E(IMPR)=13.299 E(VDW )=164.283 E(ELEC)=330.463 | | E(HARM)=0.000 E(CDIH)=5.561 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 715875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2661.517 E(kin)=9000.826 temperature=502.181 | | Etotal =-11662.343 grad(E)=34.947 E(BOND)=2803.722 E(ANGL)=2435.471 | | E(DIHE)=1881.261 E(IMPR)=193.547 E(VDW )=435.273 E(ELEC)=-19513.623 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=90.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.994 E(kin)=8956.897 temperature=499.730 | | Etotal =-11591.891 grad(E)=35.132 E(BOND)=2812.890 E(ANGL)=2466.970 | | E(DIHE)=1873.699 E(IMPR)=206.428 E(VDW )=492.003 E(ELEC)=-19561.014 | | E(HARM)=0.000 E(CDIH)=21.280 E(NCS )=0.000 E(NOE )=95.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.863 E(kin)=51.662 temperature=2.882 | | Etotal =52.321 grad(E)=0.329 E(BOND)=35.819 E(ANGL)=37.835 | | E(DIHE)=9.328 E(IMPR)=5.364 E(VDW )=42.360 E(ELEC)=41.956 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2477.684 E(kin)=8968.073 temperature=500.354 | | Etotal =-11445.757 grad(E)=35.115 E(BOND)=2815.870 E(ANGL)=2437.603 | | E(DIHE)=1932.710 E(IMPR)=199.319 E(VDW )=593.089 E(ELEC)=-19544.896 | | E(HARM)=0.000 E(CDIH)=21.046 E(NCS )=0.000 E(NOE )=99.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=564.145 E(kin)=54.674 temperature=3.050 | | Etotal =558.619 grad(E)=0.553 E(BOND)=82.474 E(ANGL)=49.254 | | E(DIHE)=110.800 E(IMPR)=13.198 E(VDW )=163.037 E(ELEC)=325.928 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=11.099 | | 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 715300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2731.899 E(kin)=8935.842 temperature=498.555 | | Etotal =-11667.742 grad(E)=34.617 E(BOND)=2755.574 E(ANGL)=2474.108 | | E(DIHE)=1875.781 E(IMPR)=194.360 E(VDW )=331.321 E(ELEC)=-19421.184 | | E(HARM)=0.000 E(CDIH)=16.082 E(NCS )=0.000 E(NOE )=106.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.613 E(kin)=8966.686 temperature=500.276 | | Etotal =-11651.300 grad(E)=35.020 E(BOND)=2797.858 E(ANGL)=2450.161 | | E(DIHE)=1864.671 E(IMPR)=193.904 E(VDW )=404.950 E(ELEC)=-19484.340 | | E(HARM)=0.000 E(CDIH)=19.810 E(NCS )=0.000 E(NOE )=101.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.640 E(kin)=33.543 temperature=1.871 | | Etotal =44.797 grad(E)=0.216 E(BOND)=35.065 E(ANGL)=37.981 | | E(DIHE)=8.539 E(IMPR)=8.621 E(VDW )=56.801 E(ELEC)=44.090 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=8.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2483.277 E(kin)=8968.035 temperature=500.352 | | Etotal =-11451.312 grad(E)=35.113 E(BOND)=2815.383 E(ANGL)=2437.943 | | E(DIHE)=1930.871 E(IMPR)=199.172 E(VDW )=588.004 E(ELEC)=-19543.259 | | E(HARM)=0.000 E(CDIH)=21.013 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 1850 steps ----------------------- | E(kin)+E(total)=557.500 E(kin)=54.212 temperature=3.025 | | Etotal =552.075 grad(E)=0.547 E(BOND)=81.608 E(ANGL)=49.026 | | E(DIHE)=109.857 E(IMPR)=13.125 E(VDW )=163.953 E(ELEC)=321.725 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=11.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2597.120 E(kin)=8966.872 temperature=500.287 | | Etotal =-11563.992 grad(E)=35.242 E(BOND)=2799.572 E(ANGL)=2452.631 | | E(DIHE)=1855.433 E(IMPR)=196.821 E(VDW )=428.045 E(ELEC)=-19421.301 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=104.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2642.584 E(kin)=8947.310 temperature=499.195 | | Etotal =-11589.893 grad(E)=35.142 E(BOND)=2812.260 E(ANGL)=2433.458 | | E(DIHE)=1868.398 E(IMPR)=190.113 E(VDW )=403.117 E(ELEC)=-19420.963 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=104.911 | | 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)=30.138 E(kin)=35.510 temperature=1.981 | | Etotal =39.685 grad(E)=0.187 E(BOND)=29.832 E(ANGL)=38.643 | | E(DIHE)=8.335 E(IMPR)=6.790 E(VDW )=34.019 E(ELEC)=16.376 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=3.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2487.469 E(kin)=8967.490 temperature=500.321 | | Etotal =-11454.959 grad(E)=35.114 E(BOND)=2815.301 E(ANGL)=2437.825 | | E(DIHE)=1929.227 E(IMPR)=198.934 E(VDW )=583.139 E(ELEC)=-19540.041 | | E(HARM)=0.000 E(CDIH)=20.955 E(NCS )=0.000 E(NOE )=99.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=550.728 E(kin)=53.905 temperature=3.008 | | Etotal =545.252 grad(E)=0.540 E(BOND)=80.674 E(ANGL)=48.786 | | E(DIHE)=108.871 E(IMPR)=13.078 E(VDW )=164.559 E(ELEC)=318.077 | | E(HARM)=0.000 E(CDIH)=5.472 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 715186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2680.811 E(kin)=9006.310 temperature=502.487 | | Etotal =-11687.121 grad(E)=34.941 E(BOND)=2764.403 E(ANGL)=2404.341 | | E(DIHE)=1877.658 E(IMPR)=200.649 E(VDW )=395.319 E(ELEC)=-19449.051 | | E(HARM)=0.000 E(CDIH)=27.080 E(NCS )=0.000 E(NOE )=92.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2639.847 E(kin)=8972.657 temperature=500.609 | | Etotal =-11612.504 grad(E)=35.215 E(BOND)=2814.080 E(ANGL)=2430.103 | | E(DIHE)=1879.009 E(IMPR)=200.566 E(VDW )=406.207 E(ELEC)=-19453.541 | | E(HARM)=0.000 E(CDIH)=17.611 E(NCS )=0.000 E(NOE )=93.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.749 E(kin)=37.341 temperature=2.083 | | Etotal =43.618 grad(E)=0.221 E(BOND)=36.482 E(ANGL)=20.669 | | E(DIHE)=6.656 E(IMPR)=9.764 E(VDW )=13.763 E(ELEC)=29.567 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=6.703 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2491.376 E(kin)=8967.622 temperature=500.328 | | Etotal =-11458.999 grad(E)=35.116 E(BOND)=2815.270 E(ANGL)=2437.627 | | E(DIHE)=1927.939 E(IMPR)=198.976 E(VDW )=578.602 E(ELEC)=-19537.823 | | E(HARM)=0.000 E(CDIH)=20.869 E(NCS )=0.000 E(NOE )=99.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=544.168 E(kin)=53.551 temperature=2.988 | | Etotal =538.837 grad(E)=0.535 E(BOND)=79.848 E(ANGL)=48.286 | | E(DIHE)=107.764 E(IMPR)=13.007 E(VDW )=164.840 E(ELEC)=314.306 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2716.841 E(kin)=9001.204 temperature=502.202 | | Etotal =-11718.045 grad(E)=35.232 E(BOND)=2793.037 E(ANGL)=2370.069 | | E(DIHE)=1872.459 E(IMPR)=208.413 E(VDW )=444.198 E(ELEC)=-19519.796 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=96.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2684.075 E(kin)=8966.735 temperature=500.279 | | Etotal =-11650.810 grad(E)=35.221 E(BOND)=2808.439 E(ANGL)=2432.729 | | E(DIHE)=1863.113 E(IMPR)=198.728 E(VDW )=408.700 E(ELEC)=-19478.183 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=95.062 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.858 E(kin)=60.336 temperature=3.366 | | Etotal =66.036 grad(E)=0.192 E(BOND)=48.155 E(ANGL)=35.785 | | E(DIHE)=11.001 E(IMPR)=5.090 E(VDW )=21.080 E(ELEC)=35.005 | | E(HARM)=0.000 E(CDIH)=5.712 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2496.194 E(kin)=8967.600 temperature=500.327 | | Etotal =-11463.794 grad(E)=35.119 E(BOND)=2815.099 E(ANGL)=2437.504 | | E(DIHE)=1926.319 E(IMPR)=198.970 E(VDW )=574.354 E(ELEC)=-19536.332 | | E(HARM)=0.000 E(CDIH)=20.862 E(NCS )=0.000 E(NOE )=99.430 | | 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 2000 steps ----------------------- | E(kin)+E(total)=538.191 E(kin)=53.731 temperature=2.998 | | Etotal =533.004 grad(E)=0.529 E(BOND)=79.217 E(ANGL)=48.019 | | E(DIHE)=106.903 E(IMPR)=12.868 E(VDW )=164.948 E(ELEC)=310.541 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=10.833 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.02254 -0.01456 0.04619 ang. mom. [amu A/ps] : 299014.24726-266354.88592-162841.92944 kin. ener. [Kcal/mol] : 1.02517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 716599 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)=-1546.957 E(kin)=8827.891 temperature=492.533 | | Etotal =-10374.848 grad(E)=34.791 E(BOND)=2744.038 E(ANGL)=2430.592 | | E(DIHE)=3120.765 E(IMPR)=291.778 E(VDW )=444.198 E(ELEC)=-19519.796 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=96.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 716342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1561.493 E(kin)=9044.123 temperature=504.597 | | Etotal =-10605.615 grad(E)=34.720 E(BOND)=2773.302 E(ANGL)=2362.727 | | E(DIHE)=2905.202 E(IMPR)=261.657 E(VDW )=438.044 E(ELEC)=-19455.419 | | E(HARM)=0.000 E(CDIH)=18.008 E(NCS )=0.000 E(NOE )=90.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1514.429 E(kin)=8966.985 temperature=500.293 | | Etotal =-10481.413 grad(E)=35.369 E(BOND)=2835.562 E(ANGL)=2438.756 | | E(DIHE)=2950.720 E(IMPR)=261.285 E(VDW )=465.284 E(ELEC)=-19545.572 | | E(HARM)=0.000 E(CDIH)=18.275 E(NCS )=0.000 E(NOE )=94.277 | | 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)=38.447 E(kin)=73.151 temperature=4.081 | | Etotal =79.921 grad(E)=0.333 E(BOND)=51.378 E(ANGL)=38.555 | | E(DIHE)=51.874 E(IMPR)=10.137 E(VDW )=42.451 E(ELEC)=73.010 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=6.042 | | 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 715304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1539.446 E(kin)=8930.248 temperature=498.243 | | Etotal =-10469.694 grad(E)=35.674 E(BOND)=2879.174 E(ANGL)=2435.728 | | E(DIHE)=2895.608 E(IMPR)=226.532 E(VDW )=442.582 E(ELEC)=-19459.374 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=97.918 | | 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)=-1529.725 E(kin)=8959.969 temperature=499.902 | | Etotal =-10489.695 grad(E)=35.393 E(BOND)=2837.453 E(ANGL)=2409.691 | | E(DIHE)=2912.334 E(IMPR)=245.955 E(VDW )=525.448 E(ELEC)=-19534.827 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=97.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.757 E(kin)=47.969 temperature=2.676 | | Etotal =54.725 grad(E)=0.259 E(BOND)=35.854 E(ANGL)=28.118 | | E(DIHE)=16.681 E(IMPR)=10.953 E(VDW )=56.577 E(ELEC)=34.053 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=8.164 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1522.077 E(kin)=8963.477 temperature=500.097 | | Etotal =-10485.554 grad(E)=35.381 E(BOND)=2836.507 E(ANGL)=2424.224 | | E(DIHE)=2931.527 E(IMPR)=253.620 E(VDW )=495.366 E(ELEC)=-19540.200 | | E(HARM)=0.000 E(CDIH)=17.756 E(NCS )=0.000 E(NOE )=95.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=36.081 E(kin)=61.954 temperature=3.457 | | Etotal =68.617 grad(E)=0.299 E(BOND)=44.311 E(ANGL)=36.739 | | E(DIHE)=43.046 E(IMPR)=13.043 E(VDW )=58.365 E(ELEC)=57.218 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=7.311 | | 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 714515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1453.708 E(kin)=8990.810 temperature=501.622 | | Etotal =-10444.518 grad(E)=35.640 E(BOND)=2808.347 E(ANGL)=2449.238 | | E(DIHE)=2883.987 E(IMPR)=249.626 E(VDW )=465.080 E(ELEC)=-19431.606 | | E(HARM)=0.000 E(CDIH)=29.364 E(NCS )=0.000 E(NOE )=101.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1471.126 E(kin)=8952.666 temperature=499.494 | | Etotal =-10423.792 grad(E)=35.465 E(BOND)=2846.683 E(ANGL)=2454.222 | | E(DIHE)=2903.811 E(IMPR)=244.082 E(VDW )=500.819 E(ELEC)=-19497.770 | | E(HARM)=0.000 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=106.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.600 E(kin)=37.925 temperature=2.116 | | Etotal =38.291 grad(E)=0.205 E(BOND)=28.906 E(ANGL)=39.097 | | E(DIHE)=12.624 E(IMPR)=7.579 E(VDW )=32.872 E(ELEC)=37.213 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1505.093 E(kin)=8959.873 temperature=499.896 | | Etotal =-10464.967 grad(E)=35.409 E(BOND)=2839.899 E(ANGL)=2434.223 | | E(DIHE)=2922.288 E(IMPR)=250.440 E(VDW )=497.184 E(ELEC)=-19526.056 | | E(HARM)=0.000 E(CDIH)=17.700 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=41.215 E(kin)=55.356 temperature=3.088 | | Etotal =66.897 grad(E)=0.274 E(BOND)=40.131 E(ANGL)=40.116 | | E(DIHE)=38.199 E(IMPR)=12.360 E(VDW )=51.359 E(ELEC)=55.175 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1535.503 E(kin)=8990.608 temperature=501.611 | | Etotal =-10526.112 grad(E)=35.453 E(BOND)=2764.716 E(ANGL)=2466.922 | | E(DIHE)=2878.333 E(IMPR)=234.187 E(VDW )=487.163 E(ELEC)=-19473.610 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=99.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1477.584 E(kin)=8971.309 temperature=500.534 | | Etotal =-10448.893 grad(E)=35.458 E(BOND)=2839.388 E(ANGL)=2433.664 | | E(DIHE)=2890.814 E(IMPR)=236.408 E(VDW )=434.290 E(ELEC)=-19405.743 | | E(HARM)=0.000 E(CDIH)=21.229 E(NCS )=0.000 E(NOE )=101.057 | | 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)=27.059 E(kin)=45.791 temperature=2.555 | | Etotal =54.150 grad(E)=0.177 E(BOND)=36.134 E(ANGL)=43.114 | | E(DIHE)=12.235 E(IMPR)=5.372 E(VDW )=28.548 E(ELEC)=39.167 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=6.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1498.216 E(kin)=8962.732 temperature=500.056 | | Etotal =-10460.948 grad(E)=35.421 E(BOND)=2839.771 E(ANGL)=2434.083 | | E(DIHE)=2914.420 E(IMPR)=246.932 E(VDW )=481.460 E(ELEC)=-19495.978 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=99.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=39.987 E(kin)=53.357 temperature=2.977 | | Etotal =64.327 grad(E)=0.254 E(BOND)=39.171 E(ANGL)=40.887 | | E(DIHE)=36.298 E(IMPR)=12.598 E(VDW )=54.072 E(ELEC)=73.354 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=8.144 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.07149 0.03986 -0.03051 ang. mom. [amu A/ps] : 38707.63480 17083.47973-141367.41174 kin. ener. [Kcal/mol] : 2.74157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1840.884 E(kin)=8575.750 temperature=478.465 | | Etotal =-10416.634 grad(E)=34.979 E(BOND)=2713.318 E(ANGL)=2534.123 | | E(DIHE)=2878.333 E(IMPR)=327.862 E(VDW )=487.163 E(ELEC)=-19473.610 | | E(HARM)=0.000 E(CDIH)=16.328 E(NCS )=0.000 E(NOE )=99.850 | | 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 712086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2387.346 E(kin)=8566.994 temperature=477.976 | | Etotal =-10954.340 grad(E)=34.891 E(BOND)=2685.311 E(ANGL)=2383.584 | | E(DIHE)=2867.071 E(IMPR)=271.183 E(VDW )=461.136 E(ELEC)=-19746.906 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=105.382 | | 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)=-2115.072 E(kin)=8582.973 temperature=478.868 | | Etotal =-10698.044 grad(E)=34.791 E(BOND)=2737.969 E(ANGL)=2407.933 | | E(DIHE)=2880.300 E(IMPR)=275.396 E(VDW )=485.379 E(ELEC)=-19611.628 | | E(HARM)=0.000 E(CDIH)=20.754 E(NCS )=0.000 E(NOE )=105.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.144 E(kin)=62.056 temperature=3.462 | | Etotal =162.946 grad(E)=0.454 E(BOND)=47.857 E(ANGL)=54.936 | | E(DIHE)=9.366 E(IMPR)=13.214 E(VDW )=27.770 E(ELEC)=118.548 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2498.128 E(kin)=8536.241 temperature=476.261 | | Etotal =-11034.369 grad(E)=34.632 E(BOND)=2648.675 E(ANGL)=2376.979 | | E(DIHE)=2876.583 E(IMPR)=265.757 E(VDW )=493.118 E(ELEC)=-19798.261 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=91.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.450 E(kin)=8525.869 temperature=475.682 | | Etotal =-10961.320 grad(E)=34.423 E(BOND)=2684.657 E(ANGL)=2383.009 | | E(DIHE)=2878.277 E(IMPR)=273.640 E(VDW )=464.251 E(ELEC)=-19759.862 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=97.089 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.074 E(kin)=55.317 temperature=3.086 | | Etotal =62.956 grad(E)=0.261 E(BOND)=35.838 E(ANGL)=34.937 | | E(DIHE)=4.943 E(IMPR)=9.700 E(VDW )=36.287 E(ELEC)=44.694 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=8.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2275.261 E(kin)=8554.421 temperature=477.275 | | Etotal =-10829.682 grad(E)=34.607 E(BOND)=2711.313 E(ANGL)=2395.471 | | E(DIHE)=2879.289 E(IMPR)=274.518 E(VDW )=474.815 E(ELEC)=-19685.745 | | E(HARM)=0.000 E(CDIH)=19.187 E(NCS )=0.000 E(NOE )=101.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.813 E(kin)=65.350 temperature=3.646 | | Etotal =180.516 grad(E)=0.414 E(BOND)=49.979 E(ANGL)=47.693 | | E(DIHE)=7.556 E(IMPR)=11.624 E(VDW )=33.994 E(ELEC)=116.271 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2567.782 E(kin)=8505.113 temperature=474.524 | | Etotal =-11072.895 grad(E)=34.777 E(BOND)=2636.419 E(ANGL)=2329.863 | | E(DIHE)=2884.814 E(IMPR)=247.823 E(VDW )=450.611 E(ELEC)=-19747.387 | | E(HARM)=0.000 E(CDIH)=20.676 E(NCS )=0.000 E(NOE )=104.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2559.685 E(kin)=8522.394 temperature=475.488 | | Etotal =-11082.079 grad(E)=34.386 E(BOND)=2688.109 E(ANGL)=2303.005 | | E(DIHE)=2875.078 E(IMPR)=256.024 E(VDW )=463.028 E(ELEC)=-19784.588 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=100.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.412 E(kin)=44.675 temperature=2.493 | | Etotal =44.464 grad(E)=0.263 E(BOND)=49.266 E(ANGL)=32.811 | | E(DIHE)=12.890 E(IMPR)=11.491 E(VDW )=36.830 E(ELEC)=38.579 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=7.750 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2370.069 E(kin)=8543.745 temperature=476.679 | | Etotal =-10913.814 grad(E)=34.534 E(BOND)=2703.578 E(ANGL)=2364.649 | | E(DIHE)=2877.885 E(IMPR)=268.353 E(VDW )=470.886 E(ELEC)=-19718.693 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=101.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.033 E(kin)=61.158 temperature=3.412 | | Etotal =191.153 grad(E)=0.385 E(BOND)=50.931 E(ANGL)=61.443 | | E(DIHE)=9.869 E(IMPR)=14.495 E(VDW )=35.403 E(ELEC)=108.073 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=7.794 | | 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 715775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2466.076 E(kin)=8499.501 temperature=474.211 | | Etotal =-10965.578 grad(E)=34.574 E(BOND)=2680.860 E(ANGL)=2354.686 | | E(DIHE)=2918.984 E(IMPR)=272.723 E(VDW )=539.411 E(ELEC)=-19849.595 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=99.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.966 E(kin)=8499.109 temperature=474.189 | | Etotal =-10992.075 grad(E)=34.488 E(BOND)=2709.887 E(ANGL)=2328.282 | | E(DIHE)=2917.910 E(IMPR)=263.901 E(VDW )=512.934 E(ELEC)=-19837.843 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=93.938 | | 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)=44.467 E(kin)=41.393 temperature=2.309 | | Etotal =51.134 grad(E)=0.206 E(BOND)=41.345 E(ANGL)=46.723 | | E(DIHE)=11.377 E(IMPR)=6.703 E(VDW )=41.609 E(ELEC)=55.873 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2400.793 E(kin)=8532.586 temperature=476.057 | | Etotal =-10933.380 grad(E)=34.522 E(BOND)=2705.155 E(ANGL)=2355.557 | | E(DIHE)=2887.891 E(IMPR)=267.240 E(VDW )=481.398 E(ELEC)=-19748.480 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=99.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.343 E(kin)=60.060 temperature=3.351 | | Etotal =170.899 grad(E)=0.349 E(BOND)=48.788 E(ANGL)=60.209 | | E(DIHE)=20.144 E(IMPR)=13.135 E(VDW )=41.284 E(ELEC)=110.464 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=8.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.03954 0.00270 -0.01851 ang. mom. [amu A/ps] : 301270.82727 -21728.92821 62829.91916 kin. ener. [Kcal/mol] : 0.68726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2780.507 E(kin)=8058.224 temperature=449.591 | | Etotal =-10838.731 grad(E)=34.226 E(BOND)=2634.911 E(ANGL)=2418.392 | | E(DIHE)=2918.984 E(IMPR)=381.813 E(VDW )=539.411 E(ELEC)=-19849.595 | | E(HARM)=0.000 E(CDIH)=17.479 E(NCS )=0.000 E(NOE )=99.874 | | 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 717564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3267.329 E(kin)=8161.070 temperature=455.329 | | Etotal =-11428.399 grad(E)=33.581 E(BOND)=2603.104 E(ANGL)=2201.868 | | E(DIHE)=2900.028 E(IMPR)=300.124 E(VDW )=444.312 E(ELEC)=-20003.344 | | E(HARM)=0.000 E(CDIH)=20.059 E(NCS )=0.000 E(NOE )=105.450 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.236 E(kin)=8128.503 temperature=453.512 | | Etotal =-11181.738 grad(E)=33.701 E(BOND)=2627.421 E(ANGL)=2270.432 | | E(DIHE)=2906.562 E(IMPR)=311.087 E(VDW )=498.064 E(ELEC)=-19907.005 | | E(HARM)=0.000 E(CDIH)=18.032 E(NCS )=0.000 E(NOE )=93.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.038 E(kin)=41.523 temperature=2.317 | | Etotal =134.643 grad(E)=0.245 E(BOND)=35.892 E(ANGL)=52.731 | | E(DIHE)=8.266 E(IMPR)=25.288 E(VDW )=28.235 E(ELEC)=46.805 | | E(HARM)=0.000 E(CDIH)=4.325 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 718970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3441.798 E(kin)=8143.372 temperature=454.341 | | Etotal =-11585.170 grad(E)=32.837 E(BOND)=2486.424 E(ANGL)=2198.278 | | E(DIHE)=2904.868 E(IMPR)=306.201 E(VDW )=603.174 E(ELEC)=-20194.037 | | E(HARM)=0.000 E(CDIH)=17.902 E(NCS )=0.000 E(NOE )=92.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3434.616 E(kin)=8084.232 temperature=451.042 | | Etotal =-11518.848 grad(E)=33.311 E(BOND)=2571.564 E(ANGL)=2195.803 | | E(DIHE)=2900.715 E(IMPR)=302.271 E(VDW )=524.717 E(ELEC)=-20126.992 | | E(HARM)=0.000 E(CDIH)=18.683 E(NCS )=0.000 E(NOE )=94.392 | | 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)=50.718 E(kin)=52.828 temperature=2.947 | | Etotal =52.423 grad(E)=0.343 E(BOND)=35.089 E(ANGL)=47.103 | | E(DIHE)=5.086 E(IMPR)=8.909 E(VDW )=47.564 E(ELEC)=61.249 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=5.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3243.926 E(kin)=8106.367 temperature=452.277 | | Etotal =-11350.293 grad(E)=33.506 E(BOND)=2599.492 E(ANGL)=2233.117 | | E(DIHE)=2903.639 E(IMPR)=306.679 E(VDW )=511.391 E(ELEC)=-20016.999 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=94.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.839 E(kin)=52.416 temperature=2.924 | | Etotal =197.102 grad(E)=0.356 E(BOND)=45.164 E(ANGL)=62.386 | | E(DIHE)=7.460 E(IMPR)=19.464 E(VDW )=41.320 E(ELEC)=122.759 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3439.545 E(kin)=8032.989 temperature=448.183 | | Etotal =-11472.534 grad(E)=33.274 E(BOND)=2600.101 E(ANGL)=2171.860 | | E(DIHE)=2879.300 E(IMPR)=287.305 E(VDW )=593.698 E(ELEC)=-20129.109 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=111.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3469.724 E(kin)=8063.883 temperature=449.906 | | Etotal =-11533.608 grad(E)=33.271 E(BOND)=2574.806 E(ANGL)=2208.216 | | E(DIHE)=2883.595 E(IMPR)=285.860 E(VDW )=632.526 E(ELEC)=-20242.419 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=106.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.621 E(kin)=39.795 temperature=2.220 | | Etotal =48.732 grad(E)=0.192 E(BOND)=35.056 E(ANGL)=31.259 | | E(DIHE)=9.192 E(IMPR)=12.901 E(VDW )=43.959 E(ELEC)=59.523 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3319.192 E(kin)=8092.206 temperature=451.487 | | Etotal =-11411.398 grad(E)=33.428 E(BOND)=2591.264 E(ANGL)=2224.817 | | E(DIHE)=2896.958 E(IMPR)=299.739 E(VDW )=551.769 E(ELEC)=-20092.139 | | E(HARM)=0.000 E(CDIH)=17.941 E(NCS )=0.000 E(NOE )=98.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.035 E(kin)=52.541 temperature=2.931 | | Etotal =184.821 grad(E)=0.330 E(BOND)=43.645 E(ANGL)=55.301 | | E(DIHE)=12.432 E(IMPR)=20.109 E(VDW )=71.015 E(ELEC)=150.065 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=9.401 | | 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 720850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3502.667 E(kin)=8096.287 temperature=451.714 | | Etotal =-11598.955 grad(E)=33.177 E(BOND)=2509.884 E(ANGL)=2243.815 | | E(DIHE)=2874.010 E(IMPR)=287.657 E(VDW )=435.686 E(ELEC)=-20068.377 | | E(HARM)=0.000 E(CDIH)=26.031 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3493.030 E(kin)=8074.506 temperature=450.499 | | Etotal =-11567.535 grad(E)=33.287 E(BOND)=2569.793 E(ANGL)=2217.673 | | E(DIHE)=2869.034 E(IMPR)=289.677 E(VDW )=498.019 E(ELEC)=-20126.973 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=95.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.344 E(kin)=54.093 temperature=3.018 | | Etotal =76.551 grad(E)=0.200 E(BOND)=41.610 E(ANGL)=37.122 | | E(DIHE)=17.364 E(IMPR)=5.208 E(VDW )=43.298 E(ELEC)=32.882 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=9.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3362.651 E(kin)=8087.781 temperature=451.240 | | Etotal =-11450.432 grad(E)=33.392 E(BOND)=2585.896 E(ANGL)=2223.031 | | E(DIHE)=2889.977 E(IMPR)=297.224 E(VDW )=538.332 E(ELEC)=-20100.847 | | E(HARM)=0.000 E(CDIH)=18.465 E(NCS )=0.000 E(NOE )=97.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.809 E(kin)=53.486 temperature=2.984 | | Etotal =177.919 grad(E)=0.309 E(BOND)=44.136 E(ANGL)=51.456 | | E(DIHE)=18.371 E(IMPR)=18.139 E(VDW )=69.230 E(ELEC)=131.861 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=9.458 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.04454 0.03943 0.02223 ang. mom. [amu A/ps] : 56512.96021 -46542.28578 21635.53795 kin. ener. [Kcal/mol] : 1.44883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3716.812 E(kin)=7750.324 temperature=432.412 | | Etotal =-11467.136 grad(E)=32.883 E(BOND)=2467.204 E(ANGL)=2303.250 | | E(DIHE)=2874.010 E(IMPR)=402.719 E(VDW )=435.686 E(ELEC)=-20068.377 | | E(HARM)=0.000 E(CDIH)=26.031 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4404.122 E(kin)=7657.222 temperature=427.218 | | Etotal =-12061.344 grad(E)=32.216 E(BOND)=2475.540 E(ANGL)=2081.929 | | E(DIHE)=2876.159 E(IMPR)=290.505 E(VDW )=497.869 E(ELEC)=-20389.084 | | E(HARM)=0.000 E(CDIH)=12.809 E(NCS )=0.000 E(NOE )=92.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4135.479 E(kin)=7700.973 temperature=429.659 | | Etotal =-11836.452 grad(E)=32.521 E(BOND)=2492.335 E(ANGL)=2143.422 | | E(DIHE)=2870.522 E(IMPR)=330.994 E(VDW )=461.319 E(ELEC)=-20249.031 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=96.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.745 E(kin)=60.422 temperature=3.371 | | Etotal =198.653 grad(E)=0.282 E(BOND)=45.783 E(ANGL)=64.860 | | E(DIHE)=7.797 E(IMPR)=25.732 E(VDW )=18.170 E(ELEC)=86.658 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=5.823 | | 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 722025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4428.879 E(kin)=7530.794 temperature=420.164 | | Etotal =-11959.674 grad(E)=32.420 E(BOND)=2484.624 E(ANGL)=2119.626 | | E(DIHE)=2875.511 E(IMPR)=310.508 E(VDW )=608.066 E(ELEC)=-20466.579 | | E(HARM)=0.000 E(CDIH)=20.319 E(NCS )=0.000 E(NOE )=88.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.735 E(kin)=7616.691 temperature=424.956 | | Etotal =-12058.426 grad(E)=32.211 E(BOND)=2463.789 E(ANGL)=2107.915 | | E(DIHE)=2874.797 E(IMPR)=298.201 E(VDW )=529.001 E(ELEC)=-20440.634 | | E(HARM)=0.000 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=95.002 | | 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)=26.792 E(kin)=52.500 temperature=2.929 | | Etotal =54.777 grad(E)=0.171 E(BOND)=39.842 E(ANGL)=40.577 | | E(DIHE)=7.123 E(IMPR)=13.352 E(VDW )=25.627 E(ELEC)=36.149 | | E(HARM)=0.000 E(CDIH)=4.094 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 100 steps ----------------------------- | E(kin)+E(total)=-4288.607 E(kin)=7658.832 temperature=427.307 | | Etotal =-11947.439 grad(E)=32.366 E(BOND)=2478.062 E(ANGL)=2125.668 | | E(DIHE)=2872.660 E(IMPR)=314.598 E(VDW )=495.160 E(ELEC)=-20344.832 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=95.772 | | 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)=219.480 E(kin)=70.565 temperature=3.937 | | Etotal =183.166 grad(E)=0.280 E(BOND)=45.227 E(ANGL)=56.937 | | E(DIHE)=7.767 E(IMPR)=26.249 E(VDW )=40.480 E(ELEC)=116.560 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=6.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4538.283 E(kin)=7610.388 temperature=424.605 | | Etotal =-12148.671 grad(E)=32.144 E(BOND)=2422.017 E(ANGL)=2041.238 | | E(DIHE)=2872.753 E(IMPR)=298.409 E(VDW )=561.593 E(ELEC)=-20452.090 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=92.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4506.141 E(kin)=7633.424 temperature=425.890 | | Etotal =-12139.565 grad(E)=32.147 E(BOND)=2457.361 E(ANGL)=2064.223 | | E(DIHE)=2868.948 E(IMPR)=313.657 E(VDW )=592.667 E(ELEC)=-20553.421 | | E(HARM)=0.000 E(CDIH)=15.950 E(NCS )=0.000 E(NOE )=101.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.165 E(kin)=52.860 temperature=2.949 | | Etotal =60.516 grad(E)=0.186 E(BOND)=40.918 E(ANGL)=41.329 | | E(DIHE)=4.251 E(IMPR)=8.551 E(VDW )=19.110 E(ELEC)=46.281 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=7.530 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4361.118 E(kin)=7650.363 temperature=426.835 | | Etotal =-12011.481 grad(E)=32.293 E(BOND)=2471.162 E(ANGL)=2105.187 | | E(DIHE)=2871.423 E(IMPR)=314.284 E(VDW )=527.662 E(ELEC)=-20414.362 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=97.531 | | 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 150 steps ----------------------- | E(kin)+E(total)=208.492 E(kin)=66.291 temperature=3.699 | | Etotal =178.298 grad(E)=0.273 E(BOND)=44.911 E(ANGL)=59.746 | | E(DIHE)=7.022 E(IMPR)=21.998 E(VDW )=57.680 E(ELEC)=139.428 | | E(HARM)=0.000 E(CDIH)=4.941 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 | ------------------------------------------------------------------------------- NBONDS: found 724642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4520.660 E(kin)=7622.953 temperature=425.306 | | Etotal =-12143.614 grad(E)=32.081 E(BOND)=2418.603 E(ANGL)=2087.696 | | E(DIHE)=2880.601 E(IMPR)=320.789 E(VDW )=535.909 E(ELEC)=-20516.862 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=112.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4519.586 E(kin)=7615.514 temperature=424.891 | | Etotal =-12135.099 grad(E)=32.125 E(BOND)=2460.376 E(ANGL)=2063.483 | | E(DIHE)=2876.109 E(IMPR)=306.546 E(VDW )=596.558 E(ELEC)=-20548.809 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=97.357 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.502 E(kin)=36.526 temperature=2.038 | | Etotal =37.970 grad(E)=0.157 E(BOND)=35.678 E(ANGL)=20.992 | | E(DIHE)=8.655 E(IMPR)=11.275 E(VDW )=21.241 E(ELEC)=26.739 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4400.735 E(kin)=7641.650 temperature=426.349 | | Etotal =-12042.385 grad(E)=32.251 E(BOND)=2468.465 E(ANGL)=2094.761 | | E(DIHE)=2872.594 E(IMPR)=312.350 E(VDW )=544.886 E(ELEC)=-20447.974 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=97.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.380 E(kin)=62.105 temperature=3.465 | | Etotal =164.525 grad(E)=0.259 E(BOND)=43.044 E(ANGL)=55.798 | | E(DIHE)=7.735 E(IMPR)=20.148 E(VDW )=59.144 E(ELEC)=134.715 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=6.910 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.05942 0.01292 -0.02049 ang. mom. [amu A/ps] :-261007.01588 -8119.91866 -15727.44106 kin. ener. [Kcal/mol] : 1.47912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4942.755 E(kin)=7061.207 temperature=393.964 | | Etotal =-12003.962 grad(E)=31.857 E(BOND)=2377.423 E(ANGL)=2140.212 | | E(DIHE)=2880.601 E(IMPR)=449.104 E(VDW )=535.909 E(ELEC)=-20516.862 | | E(HARM)=0.000 E(CDIH)=16.739 E(NCS )=0.000 E(NOE )=112.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5239.501 E(kin)=7274.250 temperature=405.851 | | Etotal =-12513.751 grad(E)=31.303 E(BOND)=2275.574 E(ANGL)=2010.831 | | E(DIHE)=2883.407 E(IMPR)=351.946 E(VDW )=474.428 E(ELEC)=-20614.253 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=92.831 | | 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)=-5103.092 E(kin)=7209.548 temperature=402.241 | | Etotal =-12312.640 grad(E)=31.699 E(BOND)=2401.029 E(ANGL)=2015.821 | | E(DIHE)=2898.286 E(IMPR)=350.074 E(VDW )=541.825 E(ELEC)=-20628.912 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=95.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.626 E(kin)=46.956 temperature=2.620 | | Etotal =114.207 grad(E)=0.237 E(BOND)=44.596 E(ANGL)=35.734 | | E(DIHE)=10.230 E(IMPR)=20.948 E(VDW )=39.457 E(ELEC)=61.747 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=11.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5371.662 E(kin)=7214.682 temperature=402.527 | | Etotal =-12586.344 grad(E)=31.664 E(BOND)=2338.884 E(ANGL)=1994.828 | | E(DIHE)=2878.961 E(IMPR)=331.987 E(VDW )=597.970 E(ELEC)=-20844.600 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=100.567 | | 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)=-5278.936 E(kin)=7186.076 temperature=400.931 | | Etotal =-12465.012 grad(E)=31.538 E(BOND)=2385.450 E(ANGL)=1993.519 | | E(DIHE)=2876.386 E(IMPR)=352.115 E(VDW )=582.414 E(ELEC)=-20774.825 | | E(HARM)=0.000 E(CDIH)=13.192 E(NCS )=0.000 E(NOE )=106.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.864 E(kin)=46.802 temperature=2.611 | | Etotal =71.637 grad(E)=0.238 E(BOND)=55.554 E(ANGL)=26.253 | | E(DIHE)=5.922 E(IMPR)=13.439 E(VDW )=30.505 E(ELEC)=87.324 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=5.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5191.014 E(kin)=7197.812 temperature=401.586 | | Etotal =-12388.826 grad(E)=31.618 E(BOND)=2393.239 E(ANGL)=2004.670 | | E(DIHE)=2887.336 E(IMPR)=351.095 E(VDW )=562.120 E(ELEC)=-20701.869 | | E(HARM)=0.000 E(CDIH)=13.595 E(NCS )=0.000 E(NOE )=100.987 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.256 E(kin)=48.326 temperature=2.696 | | Etotal =122.032 grad(E)=0.250 E(BOND)=50.973 E(ANGL)=33.277 | | E(DIHE)=13.776 E(IMPR)=17.628 E(VDW )=40.689 E(ELEC)=105.080 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=10.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5474.643 E(kin)=7195.038 temperature=401.431 | | Etotal =-12669.681 grad(E)=31.309 E(BOND)=2282.637 E(ANGL)=2005.115 | | E(DIHE)=2887.466 E(IMPR)=327.246 E(VDW )=601.073 E(ELEC)=-20887.972 | | E(HARM)=0.000 E(CDIH)=25.402 E(NCS )=0.000 E(NOE )=89.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5449.969 E(kin)=7180.632 temperature=400.627 | | Etotal =-12630.601 grad(E)=31.380 E(BOND)=2374.566 E(ANGL)=1990.136 | | E(DIHE)=2881.550 E(IMPR)=321.262 E(VDW )=568.228 E(ELEC)=-20877.974 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=94.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.661 E(kin)=48.281 temperature=2.694 | | Etotal =48.187 grad(E)=0.207 E(BOND)=54.455 E(ANGL)=26.581 | | E(DIHE)=10.350 E(IMPR)=12.628 E(VDW )=21.224 E(ELEC)=43.333 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=9.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5277.332 E(kin)=7192.086 temperature=401.266 | | Etotal =-12469.418 grad(E)=31.539 E(BOND)=2387.015 E(ANGL)=1999.825 | | E(DIHE)=2885.408 E(IMPR)=341.151 E(VDW )=564.156 E(ELEC)=-20760.570 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=98.972 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.012 E(kin)=48.985 temperature=2.733 | | Etotal =153.922 grad(E)=0.262 E(BOND)=52.897 E(ANGL)=31.949 | | E(DIHE)=13.025 E(IMPR)=21.403 E(VDW )=35.527 E(ELEC)=121.979 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=10.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5434.011 E(kin)=7096.455 temperature=395.931 | | Etotal =-12530.466 grad(E)=31.574 E(BOND)=2331.232 E(ANGL)=1993.835 | | E(DIHE)=2880.195 E(IMPR)=340.246 E(VDW )=704.293 E(ELEC)=-20889.729 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=93.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5453.341 E(kin)=7162.703 temperature=399.627 | | Etotal =-12616.044 grad(E)=31.395 E(BOND)=2378.238 E(ANGL)=1991.451 | | E(DIHE)=2875.765 E(IMPR)=335.934 E(VDW )=667.356 E(ELEC)=-20972.373 | | E(HARM)=0.000 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=90.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.294 E(kin)=46.451 temperature=2.592 | | Etotal =54.350 grad(E)=0.164 E(BOND)=51.115 E(ANGL)=27.018 | | E(DIHE)=9.803 E(IMPR)=12.009 E(VDW )=22.286 E(ELEC)=59.308 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5321.334 E(kin)=7184.740 temperature=400.857 | | Etotal =-12506.074 grad(E)=31.503 E(BOND)=2384.821 E(ANGL)=1997.732 | | E(DIHE)=2882.997 E(IMPR)=339.847 E(VDW )=589.956 E(ELEC)=-20813.521 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=96.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.378 E(kin)=50.010 temperature=2.790 | | Etotal =150.128 grad(E)=0.249 E(BOND)=52.595 E(ANGL)=31.003 | | E(DIHE)=12.989 E(IMPR)=19.615 E(VDW )=55.387 E(ELEC)=143.003 | | E(HARM)=0.000 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=10.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.04390 0.01398 -0.02161 ang. mom. [amu A/ps] :-170595.23545 45508.41499 64163.79001 kin. ener. [Kcal/mol] : 0.93043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5638.157 E(kin)=6735.475 temperature=375.791 | | Etotal =-12373.632 grad(E)=31.431 E(BOND)=2296.054 E(ANGL)=2049.749 | | E(DIHE)=2880.195 E(IMPR)=476.345 E(VDW )=704.293 E(ELEC)=-20889.729 | | E(HARM)=0.000 E(CDIH)=15.564 E(NCS )=0.000 E(NOE )=93.897 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6263.631 E(kin)=6696.846 temperature=373.636 | | Etotal =-12960.477 grad(E)=30.456 E(BOND)=2217.161 E(ANGL)=1914.818 | | E(DIHE)=2866.099 E(IMPR)=328.012 E(VDW )=643.770 E(ELEC)=-21046.762 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=98.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6051.193 E(kin)=6797.617 temperature=379.258 | | Etotal =-12848.811 grad(E)=30.313 E(BOND)=2273.707 E(ANGL)=1909.318 | | E(DIHE)=2878.161 E(IMPR)=369.173 E(VDW )=666.960 E(ELEC)=-21053.708 | | E(HARM)=0.000 E(CDIH)=15.104 E(NCS )=0.000 E(NOE )=92.474 | | 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)=195.641 E(kin)=68.919 temperature=3.845 | | Etotal =165.150 grad(E)=0.447 E(BOND)=67.881 E(ANGL)=45.013 | | E(DIHE)=11.427 E(IMPR)=37.578 E(VDW )=16.064 E(ELEC)=81.162 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6382.788 E(kin)=6716.128 temperature=374.711 | | Etotal =-13098.916 grad(E)=30.173 E(BOND)=2238.976 E(ANGL)=1798.659 | | E(DIHE)=2880.398 E(IMPR)=339.699 E(VDW )=614.900 E(ELEC)=-21097.188 | | E(HARM)=0.000 E(CDIH)=12.632 E(NCS )=0.000 E(NOE )=113.008 | | 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)=-6326.785 E(kin)=6735.199 temperature=375.775 | | Etotal =-13061.984 grad(E)=30.042 E(BOND)=2241.378 E(ANGL)=1834.018 | | E(DIHE)=2867.626 E(IMPR)=326.392 E(VDW )=622.595 E(ELEC)=-21065.622 | | E(HARM)=0.000 E(CDIH)=16.222 E(NCS )=0.000 E(NOE )=95.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.679 E(kin)=45.091 temperature=2.516 | | Etotal =66.653 grad(E)=0.256 E(BOND)=52.902 E(ANGL)=34.004 | | E(DIHE)=9.380 E(IMPR)=15.991 E(VDW )=12.373 E(ELEC)=46.843 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=7.949 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6188.989 E(kin)=6766.408 temperature=377.517 | | Etotal =-12955.397 grad(E)=30.177 E(BOND)=2257.542 E(ANGL)=1871.668 | | E(DIHE)=2872.893 E(IMPR)=347.782 E(VDW )=644.777 E(ELEC)=-21059.665 | | E(HARM)=0.000 E(CDIH)=15.663 E(NCS )=0.000 E(NOE )=93.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.647 E(kin)=66.072 temperature=3.686 | | Etotal =164.983 grad(E)=0.389 E(BOND)=62.964 E(ANGL)=54.852 | | E(DIHE)=11.706 E(IMPR)=35.937 E(VDW )=26.413 E(ELEC)=66.530 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6484.047 E(kin)=6767.589 temperature=377.583 | | Etotal =-13251.636 grad(E)=29.732 E(BOND)=2186.330 E(ANGL)=1851.192 | | E(DIHE)=2881.391 E(IMPR)=318.883 E(VDW )=648.998 E(ELEC)=-21244.920 | | E(HARM)=0.000 E(CDIH)=13.021 E(NCS )=0.000 E(NOE )=93.467 | | 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)=-6461.504 E(kin)=6734.773 temperature=375.752 | | Etotal =-13196.277 grad(E)=29.835 E(BOND)=2225.581 E(ANGL)=1847.656 | | E(DIHE)=2878.465 E(IMPR)=324.092 E(VDW )=666.938 E(ELEC)=-21247.109 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=94.204 | | 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)=27.623 E(kin)=35.703 temperature=1.992 | | Etotal =36.778 grad(E)=0.242 E(BOND)=49.241 E(ANGL)=32.756 | | E(DIHE)=6.921 E(IMPR)=8.589 E(VDW )=16.562 E(ELEC)=36.720 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=9.704 | | 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)=-6279.827 E(kin)=6755.863 temperature=376.928 | | Etotal =-13035.691 grad(E)=30.063 E(BOND)=2246.889 E(ANGL)=1863.664 | | E(DIHE)=2874.751 E(IMPR)=339.886 E(VDW )=652.164 E(ELEC)=-21122.146 | | E(HARM)=0.000 E(CDIH)=15.074 E(NCS )=0.000 E(NOE )=94.029 | | 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 150 steps ----------------------- | E(kin)+E(total)=207.520 E(kin)=59.646 temperature=3.328 | | Etotal =177.457 grad(E)=0.382 E(BOND)=60.648 E(ANGL)=49.916 | | E(DIHE)=10.687 E(IMPR)=31.785 E(VDW )=25.800 E(ELEC)=105.868 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=7.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6607.995 E(kin)=6734.857 temperature=375.756 | | Etotal =-13342.851 grad(E)=29.683 E(BOND)=2244.134 E(ANGL)=1835.793 | | E(DIHE)=2871.518 E(IMPR)=341.749 E(VDW )=624.766 E(ELEC)=-21385.008 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=110.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6550.772 E(kin)=6735.797 temperature=375.809 | | Etotal =-13286.569 grad(E)=29.751 E(BOND)=2220.430 E(ANGL)=1830.358 | | E(DIHE)=2891.341 E(IMPR)=319.324 E(VDW )=663.492 E(ELEC)=-21322.306 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=97.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.326 E(kin)=33.776 temperature=1.884 | | Etotal =45.710 grad(E)=0.270 E(BOND)=46.814 E(ANGL)=41.191 | | E(DIHE)=9.814 E(IMPR)=10.016 E(VDW )=15.810 E(ELEC)=44.221 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6347.563 E(kin)=6750.847 temperature=376.648 | | Etotal =-13098.410 grad(E)=29.985 E(BOND)=2240.274 E(ANGL)=1855.338 | | E(DIHE)=2878.898 E(IMPR)=334.745 E(VDW )=654.996 E(ELEC)=-21172.186 | | E(HARM)=0.000 E(CDIH)=14.671 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.158 E(kin)=55.036 temperature=3.071 | | Etotal =189.583 grad(E)=0.382 E(BOND)=58.633 E(ANGL)=50.009 | | E(DIHE)=12.702 E(IMPR)=29.361 E(VDW )=24.203 E(ELEC)=128.090 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.02551 0.06865 0.01815 ang. mom. [amu A/ps] : -53334.49835 -7597.01713 -25991.78959 kin. ener. [Kcal/mol] : 2.04531 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6943.614 E(kin)=6243.680 temperature=348.352 | | Etotal =-13187.294 grad(E)=29.640 E(BOND)=2209.286 E(ANGL)=1889.498 | | E(DIHE)=2871.518 E(IMPR)=478.448 E(VDW )=624.766 E(ELEC)=-21385.008 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=110.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7362.742 E(kin)=6258.840 temperature=349.198 | | Etotal =-13621.583 grad(E)=29.041 E(BOND)=2161.383 E(ANGL)=1711.636 | | E(DIHE)=2903.593 E(IMPR)=332.264 E(VDW )=685.404 E(ELEC)=-21519.877 | | E(HARM)=0.000 E(CDIH)=14.426 E(NCS )=0.000 E(NOE )=89.588 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7222.083 E(kin)=6324.542 temperature=352.864 | | Etotal =-13546.625 grad(E)=29.021 E(BOND)=2144.338 E(ANGL)=1744.651 | | E(DIHE)=2895.876 E(IMPR)=353.092 E(VDW )=603.314 E(ELEC)=-21396.994 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=97.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.770 E(kin)=52.970 temperature=2.955 | | Etotal =120.912 grad(E)=0.253 E(BOND)=35.162 E(ANGL)=42.537 | | E(DIHE)=9.637 E(IMPR)=28.573 E(VDW )=40.212 E(ELEC)=68.031 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=4.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7393.447 E(kin)=6280.487 temperature=350.406 | | Etotal =-13673.934 grad(E)=29.012 E(BOND)=2166.688 E(ANGL)=1675.050 | | E(DIHE)=2863.852 E(IMPR)=297.369 E(VDW )=695.644 E(ELEC)=-21489.916 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=107.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7375.905 E(kin)=6278.600 temperature=350.300 | | Etotal =-13654.505 grad(E)=28.848 E(BOND)=2128.009 E(ANGL)=1716.696 | | E(DIHE)=2889.270 E(IMPR)=321.749 E(VDW )=673.898 E(ELEC)=-21489.017 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=92.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.162 E(kin)=41.419 temperature=2.311 | | Etotal =44.476 grad(E)=0.197 E(BOND)=35.313 E(ANGL)=30.296 | | E(DIHE)=13.919 E(IMPR)=13.554 E(VDW )=21.920 E(ELEC)=24.881 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=8.204 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7298.994 E(kin)=6301.571 temperature=351.582 | | Etotal =-13600.565 grad(E)=28.934 E(BOND)=2136.174 E(ANGL)=1730.674 | | E(DIHE)=2892.573 E(IMPR)=337.421 E(VDW )=638.606 E(ELEC)=-21443.006 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=95.010 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.792 E(kin)=52.805 temperature=2.946 | | Etotal =105.870 grad(E)=0.243 E(BOND)=36.171 E(ANGL)=39.484 | | E(DIHE)=12.419 E(IMPR)=27.307 E(VDW )=47.898 E(ELEC)=68.852 | | E(HARM)=0.000 E(CDIH)=2.815 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 736219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7561.311 E(kin)=6320.677 temperature=352.648 | | Etotal =-13881.988 grad(E)=28.554 E(BOND)=2105.865 E(ANGL)=1691.562 | | E(DIHE)=2879.585 E(IMPR)=332.143 E(VDW )=816.487 E(ELEC)=-21813.559 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=98.918 | | 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)=-7488.540 E(kin)=6293.966 temperature=351.158 | | Etotal =-13782.507 grad(E)=28.694 E(BOND)=2124.374 E(ANGL)=1704.727 | | E(DIHE)=2863.890 E(IMPR)=316.806 E(VDW )=765.321 E(ELEC)=-21666.996 | | E(HARM)=0.000 E(CDIH)=12.501 E(NCS )=0.000 E(NOE )=96.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.874 E(kin)=36.708 temperature=2.048 | | Etotal =50.965 grad(E)=0.146 E(BOND)=34.478 E(ANGL)=19.923 | | E(DIHE)=9.256 E(IMPR)=13.993 E(VDW )=37.207 E(ELEC)=86.094 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=4.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7362.176 E(kin)=6299.036 temperature=351.441 | | Etotal =-13661.212 grad(E)=28.854 E(BOND)=2132.241 E(ANGL)=1722.025 | | E(DIHE)=2883.012 E(IMPR)=330.549 E(VDW )=680.844 E(ELEC)=-21517.669 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=95.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.385 E(kin)=48.176 temperature=2.688 | | Etotal =125.277 grad(E)=0.243 E(BOND)=36.047 E(ANGL)=36.349 | | E(DIHE)=17.726 E(IMPR)=25.628 E(VDW )=74.559 E(ELEC)=129.539 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7605.368 E(kin)=6248.622 temperature=348.628 | | Etotal =-13853.990 grad(E)=28.721 E(BOND)=2126.934 E(ANGL)=1692.084 | | E(DIHE)=2874.509 E(IMPR)=309.253 E(VDW )=692.587 E(ELEC)=-21652.673 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=92.608 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7600.032 E(kin)=6277.232 temperature=350.224 | | Etotal =-13877.263 grad(E)=28.552 E(BOND)=2106.996 E(ANGL)=1702.482 | | E(DIHE)=2877.708 E(IMPR)=331.997 E(VDW )=775.138 E(ELEC)=-21779.780 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=94.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.419 E(kin)=34.062 temperature=1.900 | | Etotal =33.344 grad(E)=0.126 E(BOND)=35.286 E(ANGL)=20.468 | | E(DIHE)=4.561 E(IMPR)=11.673 E(VDW )=44.722 E(ELEC)=62.455 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=9.929 | | 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)=-7421.640 E(kin)=6293.585 temperature=351.137 | | Etotal =-13715.225 grad(E)=28.778 E(BOND)=2125.929 E(ANGL)=1717.139 | | E(DIHE)=2881.686 E(IMPR)=330.911 E(VDW )=704.418 E(ELEC)=-21583.197 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=95.363 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.891 E(kin)=46.042 temperature=2.569 | | Etotal =144.225 grad(E)=0.256 E(BOND)=37.488 E(ANGL)=34.165 | | E(DIHE)=15.688 E(IMPR)=22.958 E(VDW )=79.602 E(ELEC)=162.610 | | E(HARM)=0.000 E(CDIH)=3.326 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.01237 0.00634 0.00026 ang. mom. [amu A/ps] :-270292.79500 184730.84341 147201.65217 kin. ener. [Kcal/mol] : 0.06939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7930.706 E(kin)=5786.934 temperature=322.869 | | Etotal =-13717.640 grad(E)=28.691 E(BOND)=2089.848 E(ANGL)=1741.819 | | E(DIHE)=2874.509 E(IMPR)=432.954 E(VDW )=692.587 E(ELEC)=-21652.673 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=92.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8439.083 E(kin)=5854.937 temperature=326.663 | | Etotal =-14294.020 grad(E)=27.760 E(BOND)=2013.623 E(ANGL)=1588.896 | | E(DIHE)=2870.539 E(IMPR)=310.348 E(VDW )=750.569 E(ELEC)=-21933.669 | | E(HARM)=0.000 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=91.233 | | 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)=-8240.223 E(kin)=5888.366 temperature=328.528 | | Etotal =-14128.589 grad(E)=28.061 E(BOND)=2040.315 E(ANGL)=1657.768 | | E(DIHE)=2875.475 E(IMPR)=326.096 E(VDW )=677.273 E(ELEC)=-21809.173 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=90.878 | | 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)=178.644 E(kin)=58.648 temperature=3.272 | | Etotal =162.747 grad(E)=0.304 E(BOND)=44.749 E(ANGL)=41.280 | | E(DIHE)=6.710 E(IMPR)=28.148 E(VDW )=35.795 E(ELEC)=105.522 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=10.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8581.898 E(kin)=5830.975 temperature=325.326 | | Etotal =-14412.873 grad(E)=27.603 E(BOND)=2041.302 E(ANGL)=1577.738 | | E(DIHE)=2857.896 E(IMPR)=290.188 E(VDW )=869.748 E(ELEC)=-22162.538 | | E(HARM)=0.000 E(CDIH)=12.966 E(NCS )=0.000 E(NOE )=99.827 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8503.892 E(kin)=5842.049 temperature=325.944 | | Etotal =-14345.941 grad(E)=27.749 E(BOND)=2016.169 E(ANGL)=1605.383 | | E(DIHE)=2866.178 E(IMPR)=306.046 E(VDW )=806.099 E(ELEC)=-22052.233 | | E(HARM)=0.000 E(CDIH)=11.081 E(NCS )=0.000 E(NOE )=95.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.898 E(kin)=43.528 temperature=2.429 | | Etotal =69.416 grad(E)=0.223 E(BOND)=35.943 E(ANGL)=29.855 | | E(DIHE)=8.032 E(IMPR)=18.556 E(VDW )=46.545 E(ELEC)=84.138 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=6.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8372.058 E(kin)=5865.208 temperature=327.236 | | Etotal =-14237.265 grad(E)=27.905 E(BOND)=2028.242 E(ANGL)=1631.575 | | E(DIHE)=2870.827 E(IMPR)=316.071 E(VDW )=741.686 E(ELEC)=-21930.703 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=93.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.666 E(kin)=56.599 temperature=3.158 | | Etotal =165.720 grad(E)=0.309 E(BOND)=42.343 E(ANGL)=44.539 | | E(DIHE)=8.740 E(IMPR)=25.861 E(VDW )=76.635 E(ELEC)=154.520 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=8.715 | | 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 745025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8660.118 E(kin)=5878.192 temperature=327.961 | | Etotal =-14538.311 grad(E)=27.287 E(BOND)=1946.057 E(ANGL)=1523.086 | | E(DIHE)=2880.373 E(IMPR)=309.116 E(VDW )=818.806 E(ELEC)=-22122.024 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=97.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8647.759 E(kin)=5835.534 temperature=325.581 | | Etotal =-14483.293 grad(E)=27.598 E(BOND)=2006.708 E(ANGL)=1584.945 | | E(DIHE)=2870.097 E(IMPR)=315.203 E(VDW )=848.171 E(ELEC)=-22219.092 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=98.016 | | 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)=24.713 E(kin)=30.868 temperature=1.722 | | Etotal =30.970 grad(E)=0.219 E(BOND)=33.188 E(ANGL)=30.803 | | E(DIHE)=9.498 E(IMPR)=12.368 E(VDW )=16.481 E(ELEC)=34.440 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8463.958 E(kin)=5855.316 temperature=326.684 | | Etotal =-14319.275 grad(E)=27.803 E(BOND)=2021.064 E(ANGL)=1616.032 | | E(DIHE)=2870.583 E(IMPR)=315.782 E(VDW )=777.181 E(ELEC)=-22026.833 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=94.743 | | 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)=200.810 E(kin)=51.468 temperature=2.872 | | Etotal =179.108 grad(E)=0.317 E(BOND)=40.811 E(ANGL)=46.064 | | E(DIHE)=9.006 E(IMPR)=22.294 E(VDW )=80.781 E(ELEC)=186.534 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=8.229 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8738.251 E(kin)=5854.886 temperature=326.660 | | Etotal =-14593.138 grad(E)=27.302 E(BOND)=1972.732 E(ANGL)=1558.930 | | E(DIHE)=2878.696 E(IMPR)=291.202 E(VDW )=904.309 E(ELEC)=-22298.957 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=93.473 | | 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)=-8679.007 E(kin)=5834.166 temperature=325.504 | | Etotal =-14513.173 grad(E)=27.540 E(BOND)=2000.983 E(ANGL)=1580.486 | | E(DIHE)=2881.737 E(IMPR)=305.936 E(VDW )=861.879 E(ELEC)=-22248.707 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=92.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.047 E(kin)=30.394 temperature=1.696 | | Etotal =48.559 grad(E)=0.242 E(BOND)=34.728 E(ANGL)=23.001 | | E(DIHE)=8.827 E(IMPR)=9.951 E(VDW )=21.897 E(ELEC)=55.789 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=6.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8517.720 E(kin)=5850.029 temperature=326.389 | | Etotal =-14367.749 grad(E)=27.737 E(BOND)=2016.044 E(ANGL)=1607.146 | | E(DIHE)=2873.372 E(IMPR)=313.320 E(VDW )=798.355 E(ELEC)=-22082.301 | | E(HARM)=0.000 E(CDIH)=12.034 E(NCS )=0.000 E(NOE )=94.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.958 E(kin)=47.974 temperature=2.677 | | Etotal =178.041 grad(E)=0.321 E(BOND)=40.327 E(ANGL)=44.279 | | E(DIHE)=10.181 E(IMPR)=20.389 E(VDW )=79.744 E(ELEC)=190.012 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=7.937 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00726 -0.02231 0.01460 ang. mom. [amu A/ps] :-212624.31910-204210.27331 -30350.16072 kin. ener. [Kcal/mol] : 0.27426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9059.739 E(kin)=5402.852 temperature=301.440 | | Etotal =-14462.591 grad(E)=27.394 E(BOND)=1942.196 E(ANGL)=1605.680 | | E(DIHE)=2878.696 E(IMPR)=405.534 E(VDW )=904.309 E(ELEC)=-22298.957 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=93.473 | | 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 750016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9541.452 E(kin)=5403.620 temperature=301.483 | | Etotal =-14945.072 grad(E)=26.620 E(BOND)=1908.441 E(ANGL)=1475.851 | | E(DIHE)=2900.991 E(IMPR)=296.895 E(VDW )=833.928 E(ELEC)=-22463.368 | | E(HARM)=0.000 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=91.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9391.128 E(kin)=5435.577 temperature=303.266 | | Etotal =-14826.705 grad(E)=26.802 E(BOND)=1937.509 E(ANGL)=1528.109 | | E(DIHE)=2884.699 E(IMPR)=317.550 E(VDW )=856.879 E(ELEC)=-22457.694 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=95.465 | | 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)=171.962 E(kin)=57.144 temperature=3.188 | | Etotal =144.293 grad(E)=0.254 E(BOND)=36.850 E(ANGL)=36.807 | | E(DIHE)=7.249 E(IMPR)=22.852 E(VDW )=22.760 E(ELEC)=85.837 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=9.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9769.700 E(kin)=5335.908 temperature=297.705 | | Etotal =-15105.608 grad(E)=26.625 E(BOND)=1926.501 E(ANGL)=1472.612 | | E(DIHE)=2870.021 E(IMPR)=300.420 E(VDW )=947.415 E(ELEC)=-22748.808 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=110.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9662.664 E(kin)=5404.620 temperature=301.539 | | Etotal =-15067.284 grad(E)=26.472 E(BOND)=1913.505 E(ANGL)=1463.190 | | E(DIHE)=2877.030 E(IMPR)=300.090 E(VDW )=902.869 E(ELEC)=-22632.865 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=95.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.547 E(kin)=36.680 temperature=2.046 | | Etotal =78.923 grad(E)=0.236 E(BOND)=29.434 E(ANGL)=22.769 | | E(DIHE)=11.685 E(IMPR)=6.656 E(VDW )=46.616 E(ELEC)=89.034 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9526.896 E(kin)=5420.099 temperature=302.402 | | Etotal =-14946.995 grad(E)=26.637 E(BOND)=1925.507 E(ANGL)=1495.649 | | E(DIHE)=2880.865 E(IMPR)=308.820 E(VDW )=879.874 E(ELEC)=-22545.279 | | E(HARM)=0.000 E(CDIH)=12.221 E(NCS )=0.000 E(NOE )=95.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.926 E(kin)=50.448 temperature=2.815 | | Etotal =167.315 grad(E)=0.296 E(BOND)=35.443 E(ANGL)=44.612 | | E(DIHE)=10.452 E(IMPR)=18.960 E(VDW )=43.294 E(ELEC)=123.769 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=8.473 | | 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 751655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9773.021 E(kin)=5403.961 temperature=301.502 | | Etotal =-15176.982 grad(E)=26.283 E(BOND)=1884.872 E(ANGL)=1472.228 | | E(DIHE)=2871.792 E(IMPR)=295.366 E(VDW )=910.496 E(ELEC)=-22714.720 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=87.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9737.547 E(kin)=5378.445 temperature=300.078 | | Etotal =-15115.992 grad(E)=26.388 E(BOND)=1910.109 E(ANGL)=1489.101 | | E(DIHE)=2871.612 E(IMPR)=293.861 E(VDW )=908.141 E(ELEC)=-22701.328 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=101.102 | | 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)=16.360 E(kin)=27.703 temperature=1.546 | | Etotal =33.245 grad(E)=0.232 E(BOND)=29.772 E(ANGL)=21.322 | | E(DIHE)=10.148 E(IMPR)=10.506 E(VDW )=26.103 E(ELEC)=26.517 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=8.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9597.113 E(kin)=5406.214 temperature=301.628 | | Etotal =-15003.327 grad(E)=26.554 E(BOND)=1920.374 E(ANGL)=1493.467 | | E(DIHE)=2877.781 E(IMPR)=303.834 E(VDW )=889.296 E(ELEC)=-22597.296 | | E(HARM)=0.000 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=97.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.386 E(kin)=48.353 temperature=2.698 | | Etotal =159.305 grad(E)=0.300 E(BOND)=34.433 E(ANGL)=38.573 | | E(DIHE)=11.233 E(IMPR)=18.060 E(VDW )=40.672 E(ELEC)=125.930 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9835.400 E(kin)=5371.248 temperature=299.677 | | Etotal =-15206.649 grad(E)=26.157 E(BOND)=1878.986 E(ANGL)=1509.238 | | E(DIHE)=2883.912 E(IMPR)=295.410 E(VDW )=910.751 E(ELEC)=-22778.391 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=81.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9828.642 E(kin)=5383.859 temperature=300.380 | | Etotal =-15212.501 grad(E)=26.278 E(BOND)=1893.525 E(ANGL)=1474.258 | | E(DIHE)=2879.434 E(IMPR)=297.875 E(VDW )=920.808 E(ELEC)=-22777.911 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=88.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.130 E(kin)=21.777 temperature=1.215 | | Etotal =24.290 grad(E)=0.119 E(BOND)=21.523 E(ANGL)=18.888 | | E(DIHE)=12.259 E(IMPR)=11.119 E(VDW )=34.878 E(ELEC)=43.964 | | E(HARM)=0.000 E(CDIH)=2.696 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9654.995 E(kin)=5400.625 temperature=301.316 | | Etotal =-15055.621 grad(E)=26.485 E(BOND)=1913.662 E(ANGL)=1488.664 | | E(DIHE)=2878.194 E(IMPR)=302.344 E(VDW )=897.174 E(ELEC)=-22642.450 | | E(HARM)=0.000 E(CDIH)=11.760 E(NCS )=0.000 E(NOE )=95.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.900 E(kin)=44.337 temperature=2.474 | | Etotal =165.483 grad(E)=0.292 E(BOND)=33.767 E(ANGL)=35.697 | | E(DIHE)=11.521 E(IMPR)=16.799 E(VDW )=41.605 E(ELEC)=135.991 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=9.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00295 0.01290 -0.00413 ang. mom. [amu A/ps] : 223784.04977 783.16049-152872.81546 kin. ener. [Kcal/mol] : 0.06907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10266.327 E(kin)=4827.716 temperature=269.352 | | Etotal =-15094.043 grad(E)=26.347 E(BOND)=1850.546 E(ANGL)=1557.069 | | E(DIHE)=2883.912 E(IMPR)=388.626 E(VDW )=910.751 E(ELEC)=-22778.391 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=81.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10675.851 E(kin)=4954.684 temperature=276.436 | | Etotal =-15630.535 grad(E)=25.725 E(BOND)=1837.048 E(ANGL)=1393.932 | | E(DIHE)=2864.082 E(IMPR)=281.021 E(VDW )=952.258 E(ELEC)=-23081.606 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=104.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10500.667 E(kin)=4981.736 temperature=277.945 | | Etotal =-15482.403 grad(E)=25.798 E(BOND)=1840.982 E(ANGL)=1423.547 | | E(DIHE)=2880.323 E(IMPR)=292.506 E(VDW )=924.781 E(ELEC)=-22955.655 | | E(HARM)=0.000 E(CDIH)=14.309 E(NCS )=0.000 E(NOE )=96.804 | | 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)=144.794 E(kin)=43.617 temperature=2.434 | | Etotal =134.763 grad(E)=0.229 E(BOND)=23.738 E(ANGL)=41.103 | | E(DIHE)=10.910 E(IMPR)=23.151 E(VDW )=27.386 E(ELEC)=88.665 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=10.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10827.645 E(kin)=4923.140 temperature=274.676 | | Etotal =-15750.785 grad(E)=25.636 E(BOND)=1820.255 E(ANGL)=1358.433 | | E(DIHE)=2879.208 E(IMPR)=286.314 E(VDW )=1047.123 E(ELEC)=-23260.010 | | E(HARM)=0.000 E(CDIH)=12.263 E(NCS )=0.000 E(NOE )=105.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10791.637 E(kin)=4947.110 temperature=276.013 | | Etotal =-15738.747 grad(E)=25.436 E(BOND)=1823.194 E(ANGL)=1383.469 | | E(DIHE)=2868.765 E(IMPR)=279.907 E(VDW )=1008.935 E(ELEC)=-23214.839 | | E(HARM)=0.000 E(CDIH)=11.397 E(NCS )=0.000 E(NOE )=100.426 | | 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)=54.533 E(kin)=37.472 temperature=2.091 | | Etotal =52.745 grad(E)=0.178 E(BOND)=36.765 E(ANGL)=25.881 | | E(DIHE)=8.648 E(IMPR)=10.915 E(VDW )=45.637 E(ELEC)=70.416 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10646.152 E(kin)=4964.423 temperature=276.979 | | Etotal =-15610.575 grad(E)=25.617 E(BOND)=1832.088 E(ANGL)=1403.508 | | E(DIHE)=2874.544 E(IMPR)=286.206 E(VDW )=966.858 E(ELEC)=-23085.247 | | E(HARM)=0.000 E(CDIH)=12.853 E(NCS )=0.000 E(NOE )=98.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.031 E(kin)=44.193 temperature=2.466 | | Etotal =164.011 grad(E)=0.274 E(BOND)=32.197 E(ANGL)=39.764 | | E(DIHE)=11.415 E(IMPR)=19.164 E(VDW )=56.452 E(ELEC)=152.329 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=8.474 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10898.044 E(kin)=4952.282 temperature=276.302 | | Etotal =-15850.325 grad(E)=25.171 E(BOND)=1764.035 E(ANGL)=1346.572 | | E(DIHE)=2865.664 E(IMPR)=279.722 E(VDW )=1066.557 E(ELEC)=-23274.134 | | E(HARM)=0.000 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=92.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10919.536 E(kin)=4937.787 temperature=275.493 | | Etotal =-15857.323 grad(E)=25.274 E(BOND)=1810.981 E(ANGL)=1348.965 | | E(DIHE)=2867.635 E(IMPR)=270.924 E(VDW )=1058.761 E(ELEC)=-23317.610 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=92.582 | | 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)=37.820 E(kin)=39.123 temperature=2.183 | | Etotal =40.599 grad(E)=0.148 E(BOND)=30.190 E(ANGL)=17.761 | | E(DIHE)=7.404 E(IMPR)=13.011 E(VDW )=16.202 E(ELEC)=38.900 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10737.280 E(kin)=4955.544 temperature=276.484 | | Etotal =-15692.824 grad(E)=25.502 E(BOND)=1825.052 E(ANGL)=1385.327 | | E(DIHE)=2872.241 E(IMPR)=281.112 E(VDW )=997.492 E(ELEC)=-23162.701 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=96.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.929 E(kin)=44.383 temperature=2.476 | | Etotal =178.920 grad(E)=0.289 E(BOND)=33.075 E(ANGL)=42.666 | | E(DIHE)=10.759 E(IMPR)=18.793 E(VDW )=63.945 E(ELEC)=167.249 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=8.104 | | 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 761345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11045.903 E(kin)=4953.478 temperature=276.368 | | Etotal =-15999.382 grad(E)=25.083 E(BOND)=1812.077 E(ANGL)=1352.100 | | E(DIHE)=2873.072 E(IMPR)=252.330 E(VDW )=1015.608 E(ELEC)=-23402.870 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=86.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10953.269 E(kin)=4947.349 temperature=276.026 | | Etotal =-15900.619 grad(E)=25.223 E(BOND)=1809.102 E(ANGL)=1354.211 | | E(DIHE)=2870.132 E(IMPR)=275.484 E(VDW )=1053.532 E(ELEC)=-23364.145 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=90.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.304 E(kin)=23.866 temperature=1.332 | | Etotal =62.953 grad(E)=0.108 E(BOND)=20.672 E(ANGL)=18.415 | | E(DIHE)=5.949 E(IMPR)=15.107 E(VDW )=28.253 E(ELEC)=30.745 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=7.121 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10791.277 E(kin)=4953.496 temperature=276.369 | | Etotal =-15744.773 grad(E)=25.433 E(BOND)=1821.065 E(ANGL)=1377.548 | | E(DIHE)=2871.714 E(IMPR)=279.705 E(VDW )=1011.502 E(ELEC)=-23213.062 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=95.137 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.010 E(kin)=40.403 temperature=2.254 | | Etotal =181.923 grad(E)=0.283 E(BOND)=31.225 E(ANGL)=40.393 | | E(DIHE)=9.823 E(IMPR)=18.107 E(VDW )=62.089 E(ELEC)=169.777 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=8.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.03155 -0.00208 0.00723 ang. mom. [amu A/ps] :-139168.99500 65256.26214 169262.73528 kin. ener. [Kcal/mol] : 0.37786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11364.269 E(kin)=4539.585 temperature=253.276 | | Etotal =-15903.854 grad(E)=25.342 E(BOND)=1784.395 E(ANGL)=1396.237 | | E(DIHE)=2873.072 E(IMPR)=331.402 E(VDW )=1015.608 E(ELEC)=-23402.870 | | E(HARM)=0.000 E(CDIH)=11.610 E(NCS )=0.000 E(NOE )=86.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11862.172 E(kin)=4533.886 temperature=252.958 | | Etotal =-16396.058 grad(E)=24.628 E(BOND)=1709.555 E(ANGL)=1252.745 | | E(DIHE)=2881.937 E(IMPR)=251.101 E(VDW )=1048.202 E(ELEC)=-23628.570 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=80.107 | | 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)=-11657.212 E(kin)=4542.549 temperature=253.441 | | Etotal =-16199.761 grad(E)=24.963 E(BOND)=1759.016 E(ANGL)=1296.287 | | E(DIHE)=2884.432 E(IMPR)=269.495 E(VDW )=1030.800 E(ELEC)=-23538.948 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=89.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.429 E(kin)=30.932 temperature=1.726 | | Etotal =130.094 grad(E)=0.240 E(BOND)=40.669 E(ANGL)=35.593 | | E(DIHE)=7.957 E(IMPR)=15.844 E(VDW )=23.891 E(ELEC)=107.848 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11981.144 E(kin)=4489.431 temperature=250.478 | | Etotal =-16470.575 grad(E)=24.645 E(BOND)=1688.464 E(ANGL)=1229.642 | | E(DIHE)=2874.637 E(IMPR)=268.247 E(VDW )=1089.238 E(ELEC)=-23739.486 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=109.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11909.666 E(kin)=4493.980 temperature=250.732 | | Etotal =-16403.647 grad(E)=24.611 E(BOND)=1727.642 E(ANGL)=1263.945 | | E(DIHE)=2879.352 E(IMPR)=265.321 E(VDW )=1068.823 E(ELEC)=-23710.385 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=93.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.484 E(kin)=30.387 temperature=1.695 | | Etotal =45.550 grad(E)=0.098 E(BOND)=34.927 E(ANGL)=21.925 | | E(DIHE)=4.118 E(IMPR)=9.024 E(VDW )=29.295 E(ELEC)=54.316 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=9.451 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11783.439 E(kin)=4518.264 temperature=252.086 | | Etotal =-16301.704 grad(E)=24.787 E(BOND)=1743.329 E(ANGL)=1280.116 | | E(DIHE)=2881.892 E(IMPR)=267.408 E(VDW )=1049.811 E(ELEC)=-23624.666 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=91.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.677 E(kin)=39.113 temperature=2.182 | | Etotal =141.039 grad(E)=0.254 E(BOND)=41.025 E(ANGL)=33.694 | | E(DIHE)=6.826 E(IMPR)=13.061 E(VDW )=32.801 E(ELEC)=120.990 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=7.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12067.027 E(kin)=4470.407 temperature=249.416 | | Etotal =-16537.434 grad(E)=24.647 E(BOND)=1699.466 E(ANGL)=1262.588 | | E(DIHE)=2852.328 E(IMPR)=248.274 E(VDW )=1131.926 E(ELEC)=-23844.342 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=100.291 | | 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)=-12030.780 E(kin)=4491.883 temperature=250.615 | | Etotal =-16522.663 grad(E)=24.441 E(BOND)=1718.535 E(ANGL)=1261.197 | | E(DIHE)=2867.545 E(IMPR)=254.880 E(VDW )=1124.882 E(ELEC)=-23854.340 | | E(HARM)=0.000 E(CDIH)=9.634 E(NCS )=0.000 E(NOE )=95.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.998 E(kin)=23.080 temperature=1.288 | | Etotal =30.439 grad(E)=0.175 E(BOND)=27.044 E(ANGL)=18.622 | | E(DIHE)=6.381 E(IMPR)=10.310 E(VDW )=15.788 E(ELEC)=36.810 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=7.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11865.886 E(kin)=4509.471 temperature=251.596 | | Etotal =-16375.357 grad(E)=24.672 E(BOND)=1735.065 E(ANGL)=1273.810 | | E(DIHE)=2877.110 E(IMPR)=263.232 E(VDW )=1074.835 E(ELEC)=-23701.224 | | E(HARM)=0.000 E(CDIH)=9.391 E(NCS )=0.000 E(NOE )=92.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.467 E(kin)=36.771 temperature=2.052 | | Etotal =156.268 grad(E)=0.283 E(BOND)=38.761 E(ANGL)=30.854 | | E(DIHE)=9.506 E(IMPR)=13.566 E(VDW )=45.307 E(ELEC)=148.097 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=7.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12067.245 E(kin)=4524.157 temperature=252.415 | | Etotal =-16591.401 grad(E)=24.403 E(BOND)=1691.629 E(ANGL)=1234.834 | | E(DIHE)=2886.204 E(IMPR)=254.041 E(VDW )=1217.189 E(ELEC)=-23980.030 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=96.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12070.076 E(kin)=4481.808 temperature=250.053 | | Etotal =-16551.885 grad(E)=24.401 E(BOND)=1716.530 E(ANGL)=1263.760 | | E(DIHE)=2863.983 E(IMPR)=248.872 E(VDW )=1151.306 E(ELEC)=-23902.716 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=96.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.217 E(kin)=27.372 temperature=1.527 | | Etotal =26.363 grad(E)=0.136 E(BOND)=24.926 E(ANGL)=22.387 | | E(DIHE)=10.205 E(IMPR)=7.831 E(VDW )=29.301 E(ELEC)=46.405 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11916.934 E(kin)=4502.555 temperature=251.210 | | Etotal =-16419.489 grad(E)=24.604 E(BOND)=1730.431 E(ANGL)=1271.297 | | E(DIHE)=2873.828 E(IMPR)=259.642 E(VDW )=1093.953 E(ELEC)=-23751.597 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=93.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.107 E(kin)=36.672 temperature=2.046 | | Etotal =155.985 grad(E)=0.280 E(BOND)=36.695 E(ANGL)=29.295 | | E(DIHE)=11.230 E(IMPR)=13.857 E(VDW )=53.391 E(ELEC)=156.845 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.01162 -0.00830 -0.00272 ang. mom. [amu A/ps] : 20571.59255 89829.88927 62049.98278 kin. ener. [Kcal/mol] : 0.07591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12424.578 E(kin)=4067.898 temperature=226.959 | | Etotal =-16492.477 grad(E)=24.888 E(BOND)=1667.365 E(ANGL)=1275.557 | | E(DIHE)=2886.204 E(IMPR)=336.507 E(VDW )=1217.189 E(ELEC)=-23980.030 | | E(HARM)=0.000 E(CDIH)=8.407 E(NCS )=0.000 E(NOE )=96.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13006.930 E(kin)=4063.010 temperature=226.687 | | Etotal =-17069.940 grad(E)=23.519 E(BOND)=1597.168 E(ANGL)=1154.956 | | E(DIHE)=2860.696 E(IMPR)=253.182 E(VDW )=1181.942 E(ELEC)=-24214.352 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=88.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12781.771 E(kin)=4103.421 temperature=228.941 | | Etotal =-16885.193 grad(E)=23.919 E(BOND)=1662.217 E(ANGL)=1182.800 | | E(DIHE)=2872.488 E(IMPR)=248.454 E(VDW )=1155.640 E(ELEC)=-24109.072 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=93.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.398 E(kin)=39.693 temperature=2.215 | | Etotal =160.155 grad(E)=0.342 E(BOND)=34.456 E(ANGL)=30.075 | | E(DIHE)=6.900 E(IMPR)=16.933 E(VDW )=28.586 E(ELEC)=88.370 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13089.546 E(kin)=4015.028 temperature=224.010 | | Etotal =-17104.574 grad(E)=23.608 E(BOND)=1652.797 E(ANGL)=1136.960 | | E(DIHE)=2878.945 E(IMPR)=233.996 E(VDW )=1232.228 E(ELEC)=-24337.707 | | E(HARM)=0.000 E(CDIH)=10.102 E(NCS )=0.000 E(NOE )=88.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13082.380 E(kin)=4042.014 temperature=225.515 | | Etotal =-17124.394 grad(E)=23.466 E(BOND)=1634.196 E(ANGL)=1137.364 | | E(DIHE)=2873.787 E(IMPR)=242.250 E(VDW )=1187.627 E(ELEC)=-24299.110 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=89.968 | | 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)=27.278 E(kin)=24.539 temperature=1.369 | | Etotal =25.076 grad(E)=0.161 E(BOND)=27.982 E(ANGL)=11.950 | | E(DIHE)=5.008 E(IMPR)=8.274 E(VDW )=18.724 E(ELEC)=33.435 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12932.076 E(kin)=4072.718 temperature=227.228 | | Etotal =-17004.793 grad(E)=23.692 E(BOND)=1648.207 E(ANGL)=1160.082 | | E(DIHE)=2873.137 E(IMPR)=245.352 E(VDW )=1171.634 E(ELEC)=-24204.091 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.912 E(kin)=45.073 temperature=2.515 | | Etotal =165.661 grad(E)=0.351 E(BOND)=34.372 E(ANGL)=32.245 | | E(DIHE)=6.064 E(IMPR)=13.683 E(VDW )=28.977 E(ELEC)=116.156 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=6.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13046.365 E(kin)=4027.265 temperature=224.692 | | Etotal =-17073.630 grad(E)=23.605 E(BOND)=1632.565 E(ANGL)=1142.769 | | E(DIHE)=2885.019 E(IMPR)=257.489 E(VDW )=1262.288 E(ELEC)=-24346.545 | | E(HARM)=0.000 E(CDIH)=7.827 E(NCS )=0.000 E(NOE )=84.958 | | 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)=-13071.490 E(kin)=4027.473 temperature=224.704 | | Etotal =-17098.962 grad(E)=23.493 E(BOND)=1639.824 E(ANGL)=1152.873 | | E(DIHE)=2882.454 E(IMPR)=242.352 E(VDW )=1269.827 E(ELEC)=-24383.757 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=88.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.941 E(kin)=26.868 temperature=1.499 | | Etotal =34.738 grad(E)=0.144 E(BOND)=28.889 E(ANGL)=19.052 | | E(DIHE)=6.168 E(IMPR)=8.795 E(VDW )=24.824 E(ELEC)=27.223 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=3.438 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12978.547 E(kin)=4057.636 temperature=226.387 | | Etotal =-17036.183 grad(E)=23.626 E(BOND)=1645.413 E(ANGL)=1157.679 | | E(DIHE)=2876.243 E(IMPR)=244.352 E(VDW )=1204.365 E(ELEC)=-24263.979 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=90.457 | | 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)=176.503 E(kin)=45.276 temperature=2.526 | | Etotal =143.766 grad(E)=0.312 E(BOND)=32.885 E(ANGL)=28.735 | | E(DIHE)=7.516 E(IMPR)=12.353 E(VDW )=53.924 E(ELEC)=128.122 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=5.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13114.158 E(kin)=4055.132 temperature=226.247 | | Etotal =-17169.290 grad(E)=23.482 E(BOND)=1643.382 E(ANGL)=1122.433 | | E(DIHE)=2881.741 E(IMPR)=234.276 E(VDW )=1235.050 E(ELEC)=-24389.665 | | E(HARM)=0.000 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=93.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13063.204 E(kin)=4042.158 temperature=225.523 | | Etotal =-17105.362 grad(E)=23.486 E(BOND)=1641.867 E(ANGL)=1158.624 | | E(DIHE)=2882.936 E(IMPR)=237.967 E(VDW )=1205.396 E(ELEC)=-24336.654 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=94.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.159 E(kin)=21.231 temperature=1.185 | | Etotal =35.713 grad(E)=0.122 E(BOND)=28.667 E(ANGL)=19.614 | | E(DIHE)=3.352 E(IMPR)=10.291 E(VDW )=25.693 E(ELEC)=44.480 | | E(HARM)=0.000 E(CDIH)=2.096 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12999.711 E(kin)=4053.767 temperature=226.171 | | Etotal =-17053.478 grad(E)=23.591 E(BOND)=1644.526 E(ANGL)=1157.915 | | E(DIHE)=2877.916 E(IMPR)=242.756 E(VDW )=1204.623 E(ELEC)=-24282.148 | | E(HARM)=0.000 E(CDIH)=9.479 E(NCS )=0.000 E(NOE )=91.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.654 E(kin)=41.171 temperature=2.297 | | Etotal =129.297 grad(E)=0.284 E(BOND)=31.920 E(ANGL)=26.751 | | E(DIHE)=7.319 E(IMPR)=12.189 E(VDW )=48.437 E(ELEC)=117.458 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=5.478 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00136 -0.02084 -0.00667 ang. mom. [amu A/ps] :-139003.12185 -49209.35781 -83350.77594 kin. ener. [Kcal/mol] : 0.17276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13595.443 E(kin)=3538.893 temperature=197.445 | | Etotal =-17134.336 grad(E)=23.597 E(BOND)=1620.738 E(ANGL)=1160.800 | | E(DIHE)=2881.741 E(IMPR)=253.507 E(VDW )=1235.050 E(ELEC)=-24389.665 | | E(HARM)=0.000 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=93.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14017.106 E(kin)=3633.533 temperature=202.725 | | Etotal =-17650.639 grad(E)=22.649 E(BOND)=1554.508 E(ANGL)=1041.341 | | E(DIHE)=2886.410 E(IMPR)=217.013 E(VDW )=1218.289 E(ELEC)=-24669.099 | | E(HARM)=0.000 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=88.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13824.613 E(kin)=3638.415 temperature=202.997 | | Etotal =-17463.028 grad(E)=22.781 E(BOND)=1563.468 E(ANGL)=1092.368 | | E(DIHE)=2882.435 E(IMPR)=221.831 E(VDW )=1179.488 E(ELEC)=-24504.505 | | E(HARM)=0.000 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=93.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.337 E(kin)=26.675 temperature=1.488 | | Etotal =120.230 grad(E)=0.285 E(BOND)=33.246 E(ANGL)=25.673 | | E(DIHE)=4.212 E(IMPR)=7.294 E(VDW )=25.874 E(ELEC)=78.481 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=2.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14189.409 E(kin)=3582.068 temperature=199.853 | | Etotal =-17771.477 grad(E)=22.411 E(BOND)=1551.600 E(ANGL)=1036.740 | | E(DIHE)=2876.668 E(IMPR)=214.607 E(VDW )=1313.374 E(ELEC)=-24865.500 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=94.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14116.438 E(kin)=3604.170 temperature=201.087 | | Etotal =-17720.608 grad(E)=22.373 E(BOND)=1536.321 E(ANGL)=1042.831 | | E(DIHE)=2878.939 E(IMPR)=217.519 E(VDW )=1311.819 E(ELEC)=-24808.826 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=91.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.302 E(kin)=20.883 temperature=1.165 | | Etotal =50.779 grad(E)=0.164 E(BOND)=22.108 E(ANGL)=17.354 | | E(DIHE)=5.348 E(IMPR)=5.818 E(VDW )=30.464 E(ELEC)=60.685 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=6.736 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13970.525 E(kin)=3621.293 temperature=202.042 | | Etotal =-17591.818 grad(E)=22.577 E(BOND)=1549.894 E(ANGL)=1067.599 | | E(DIHE)=2880.687 E(IMPR)=219.675 E(VDW )=1245.653 E(ELEC)=-24656.665 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=92.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.746 E(kin)=29.445 temperature=1.643 | | Etotal =158.442 grad(E)=0.310 E(BOND)=31.325 E(ANGL)=33.070 | | E(DIHE)=5.121 E(IMPR)=6.941 E(VDW )=71.949 E(ELEC)=167.553 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=5.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14184.260 E(kin)=3582.829 temperature=199.896 | | Etotal =-17767.090 grad(E)=22.270 E(BOND)=1552.980 E(ANGL)=1030.043 | | E(DIHE)=2870.522 E(IMPR)=215.459 E(VDW )=1348.313 E(ELEC)=-24882.988 | | E(HARM)=0.000 E(CDIH)=8.345 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14203.343 E(kin)=3583.879 temperature=199.955 | | Etotal =-17787.222 grad(E)=22.225 E(BOND)=1525.930 E(ANGL)=1037.272 | | E(DIHE)=2881.774 E(IMPR)=214.161 E(VDW )=1325.207 E(ELEC)=-24867.467 | | E(HARM)=0.000 E(CDIH)=7.864 E(NCS )=0.000 E(NOE )=88.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.504 E(kin)=17.769 temperature=0.991 | | Etotal =23.503 grad(E)=0.115 E(BOND)=21.922 E(ANGL)=14.323 | | E(DIHE)=5.879 E(IMPR)=7.447 E(VDW )=30.726 E(ELEC)=18.415 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=4.499 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14048.131 E(kin)=3608.821 temperature=201.346 | | Etotal =-17656.953 grad(E)=22.460 E(BOND)=1541.906 E(ANGL)=1057.490 | | E(DIHE)=2881.049 E(IMPR)=217.837 E(VDW )=1272.171 E(ELEC)=-24726.933 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=90.873 | | 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)=180.260 E(kin)=31.533 temperature=1.759 | | Etotal =159.389 grad(E)=0.310 E(BOND)=30.692 E(ANGL)=31.652 | | E(DIHE)=5.410 E(IMPR)=7.573 E(VDW )=71.918 E(ELEC)=169.422 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=5.348 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14191.989 E(kin)=3606.116 temperature=201.195 | | Etotal =-17798.104 grad(E)=22.026 E(BOND)=1534.959 E(ANGL)=1049.012 | | E(DIHE)=2868.256 E(IMPR)=225.879 E(VDW )=1375.663 E(ELEC)=-24962.524 | | E(HARM)=0.000 E(CDIH)=14.044 E(NCS )=0.000 E(NOE )=96.605 | | 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)=-14186.498 E(kin)=3585.922 temperature=200.069 | | Etotal =-17772.420 grad(E)=22.245 E(BOND)=1531.786 E(ANGL)=1038.204 | | E(DIHE)=2869.437 E(IMPR)=211.851 E(VDW )=1373.877 E(ELEC)=-24897.872 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=90.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.122 E(kin)=18.785 temperature=1.048 | | Etotal =20.689 grad(E)=0.103 E(BOND)=20.992 E(ANGL)=16.711 | | E(DIHE)=4.329 E(IMPR)=8.597 E(VDW )=25.889 E(ELEC)=46.256 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=4.149 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14082.723 E(kin)=3603.097 temperature=201.027 | | Etotal =-17685.820 grad(E)=22.406 E(BOND)=1539.376 E(ANGL)=1052.669 | | E(DIHE)=2878.146 E(IMPR)=216.340 E(VDW )=1297.598 E(ELEC)=-24769.668 | | E(HARM)=0.000 E(CDIH)=8.841 E(NCS )=0.000 E(NOE )=90.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.322 E(kin)=30.533 temperature=1.704 | | Etotal =147.176 grad(E)=0.289 E(BOND)=28.911 E(ANGL)=29.849 | | E(DIHE)=7.205 E(IMPR)=8.259 E(VDW )=77.370 E(ELEC)=165.957 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.00580 0.01042 -0.00755 ang. mom. [amu A/ps] : 21476.48075 70478.37085 229927.59072 kin. ener. [Kcal/mol] : 0.07161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14655.798 E(kin)=3116.746 temperature=173.892 | | Etotal =-17772.543 grad(E)=22.093 E(BOND)=1514.253 E(ANGL)=1084.627 | | E(DIHE)=2868.256 E(IMPR)=236.531 E(VDW )=1375.663 E(ELEC)=-24962.524 | | E(HARM)=0.000 E(CDIH)=14.044 E(NCS )=0.000 E(NOE )=96.605 | | 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 777406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15102.620 E(kin)=3178.046 temperature=177.312 | | Etotal =-18280.666 grad(E)=20.987 E(BOND)=1449.233 E(ANGL)=958.936 | | E(DIHE)=2864.811 E(IMPR)=200.971 E(VDW )=1415.953 E(ELEC)=-25272.499 | | E(HARM)=0.000 E(CDIH)=10.054 E(NCS )=0.000 E(NOE )=91.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14916.616 E(kin)=3192.552 temperature=178.121 | | Etotal =-18109.168 grad(E)=21.171 E(BOND)=1456.036 E(ANGL)=968.540 | | E(DIHE)=2868.709 E(IMPR)=206.890 E(VDW )=1402.906 E(ELEC)=-25111.674 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=91.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.280 E(kin)=28.950 temperature=1.615 | | Etotal =122.512 grad(E)=0.309 E(BOND)=26.977 E(ANGL)=31.393 | | E(DIHE)=6.459 E(IMPR)=7.289 E(VDW )=21.694 E(ELEC)=107.639 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15202.063 E(kin)=3144.683 temperature=175.451 | | Etotal =-18346.746 grad(E)=20.785 E(BOND)=1438.556 E(ANGL)=962.243 | | E(DIHE)=2851.041 E(IMPR)=204.830 E(VDW )=1386.466 E(ELEC)=-25287.928 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=89.268 | | 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)=-15170.233 E(kin)=3147.721 temperature=175.620 | | Etotal =-18317.955 grad(E)=20.732 E(BOND)=1425.616 E(ANGL)=940.403 | | E(DIHE)=2867.854 E(IMPR)=196.713 E(VDW )=1399.207 E(ELEC)=-25246.348 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=90.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.783 E(kin)=19.521 temperature=1.089 | | Etotal =29.730 grad(E)=0.145 E(BOND)=22.672 E(ANGL)=15.801 | | E(DIHE)=5.133 E(IMPR)=6.341 E(VDW )=12.288 E(ELEC)=23.200 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=4.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15043.425 E(kin)=3170.137 temperature=176.871 | | Etotal =-18213.561 grad(E)=20.952 E(BOND)=1440.826 E(ANGL)=954.471 | | E(DIHE)=2868.281 E(IMPR)=201.802 E(VDW )=1401.057 E(ELEC)=-25179.011 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=90.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.564 E(kin)=33.347 temperature=1.861 | | Etotal =137.275 grad(E)=0.326 E(BOND)=29.193 E(ANGL)=28.557 | | E(DIHE)=5.850 E(IMPR)=8.519 E(VDW )=17.727 E(ELEC)=102.939 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=4.467 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15170.498 E(kin)=3157.379 temperature=176.159 | | Etotal =-18327.877 grad(E)=20.771 E(BOND)=1419.266 E(ANGL)=925.320 | | E(DIHE)=2864.630 E(IMPR)=192.368 E(VDW )=1398.020 E(ELEC)=-25228.210 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=90.939 | | 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)=-15202.344 E(kin)=3132.946 temperature=174.796 | | Etotal =-18335.290 grad(E)=20.694 E(BOND)=1422.665 E(ANGL)=942.930 | | E(DIHE)=2862.064 E(IMPR)=197.380 E(VDW )=1386.097 E(ELEC)=-25241.069 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=86.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.293 E(kin)=18.667 temperature=1.041 | | Etotal =24.671 grad(E)=0.136 E(BOND)=16.686 E(ANGL)=18.427 | | E(DIHE)=6.004 E(IMPR)=8.069 E(VDW )=7.222 E(ELEC)=27.132 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15096.398 E(kin)=3157.740 temperature=176.179 | | Etotal =-18254.137 grad(E)=20.866 E(BOND)=1434.772 E(ANGL)=950.624 | | E(DIHE)=2866.209 E(IMPR)=200.328 E(VDW )=1396.070 E(ELEC)=-25199.697 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=89.224 | | 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)=151.253 E(kin)=34.130 temperature=1.904 | | Etotal =126.723 grad(E)=0.303 E(BOND)=27.097 E(ANGL)=26.200 | | E(DIHE)=6.589 E(IMPR)=8.627 E(VDW )=16.631 E(ELEC)=90.363 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15275.190 E(kin)=3117.031 temperature=173.908 | | Etotal =-18392.221 grad(E)=20.706 E(BOND)=1414.960 E(ANGL)=899.128 | | E(DIHE)=2870.769 E(IMPR)=209.218 E(VDW )=1412.424 E(ELEC)=-25298.316 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=89.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15222.587 E(kin)=3148.932 temperature=175.688 | | Etotal =-18371.519 grad(E)=20.655 E(BOND)=1419.647 E(ANGL)=939.718 | | E(DIHE)=2870.466 E(IMPR)=197.162 E(VDW )=1405.458 E(ELEC)=-25307.074 | | E(HARM)=0.000 E(CDIH)=8.497 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.515 E(kin)=16.781 temperature=0.936 | | Etotal =39.459 grad(E)=0.182 E(BOND)=17.917 E(ANGL)=17.843 | | E(DIHE)=3.222 E(IMPR)=5.915 E(VDW )=11.184 E(ELEC)=39.290 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15127.945 E(kin)=3155.538 temperature=176.056 | | Etotal =-18283.483 grad(E)=20.813 E(BOND)=1430.991 E(ANGL)=947.898 | | E(DIHE)=2867.273 E(IMPR)=199.536 E(VDW )=1398.417 E(ELEC)=-25226.541 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=90.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.036 E(kin)=30.961 temperature=1.727 | | Etotal =122.543 grad(E)=0.292 E(BOND)=25.959 E(ANGL)=24.834 | | E(DIHE)=6.209 E(IMPR)=8.151 E(VDW )=15.976 E(ELEC)=93.123 | | E(HARM)=0.000 E(CDIH)=1.650 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00823 -0.02822 0.00035 ang. mom. [amu A/ps] :-125395.18691-137971.51184 74102.36805 kin. ener. [Kcal/mol] : 0.31055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15660.842 E(kin)=2698.950 temperature=150.582 | | Etotal =-18359.792 grad(E)=20.863 E(BOND)=1404.264 E(ANGL)=930.622 | | E(DIHE)=2870.769 E(IMPR)=220.849 E(VDW )=1412.424 E(ELEC)=-25298.316 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=89.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16124.929 E(kin)=2714.551 temperature=151.452 | | Etotal =-18839.481 grad(E)=19.446 E(BOND)=1338.218 E(ANGL)=852.900 | | E(DIHE)=2861.309 E(IMPR)=170.661 E(VDW )=1461.377 E(ELEC)=-25623.096 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=91.309 | | 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)=-15948.185 E(kin)=2744.844 temperature=153.142 | | Etotal =-18693.029 grad(E)=19.881 E(BOND)=1344.048 E(ANGL)=888.492 | | E(DIHE)=2864.650 E(IMPR)=190.836 E(VDW )=1387.784 E(ELEC)=-25469.139 | | E(HARM)=0.000 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=92.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.316 E(kin)=33.762 temperature=1.884 | | Etotal =131.934 grad(E)=0.300 E(BOND)=28.410 E(ANGL)=28.273 | | E(DIHE)=4.402 E(IMPR)=7.484 E(VDW )=34.795 E(ELEC)=108.150 | | E(HARM)=0.000 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=4.202 | | 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 781478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16240.963 E(kin)=2705.174 temperature=150.929 | | Etotal =-18946.137 grad(E)=19.387 E(BOND)=1342.395 E(ANGL)=849.134 | | E(DIHE)=2867.136 E(IMPR)=157.862 E(VDW )=1456.918 E(ELEC)=-25711.522 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=83.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16179.598 E(kin)=2702.829 temperature=150.798 | | Etotal =-18882.427 grad(E)=19.486 E(BOND)=1322.641 E(ANGL)=852.885 | | E(DIHE)=2864.173 E(IMPR)=180.405 E(VDW )=1457.749 E(ELEC)=-25655.776 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=87.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.354 E(kin)=16.543 temperature=0.923 | | Etotal =40.903 grad(E)=0.127 E(BOND)=21.145 E(ANGL)=14.400 | | E(DIHE)=2.140 E(IMPR)=9.268 E(VDW )=9.736 E(ELEC)=38.416 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=3.066 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16063.891 E(kin)=2723.836 temperature=151.970 | | Etotal =-18787.728 grad(E)=19.683 E(BOND)=1333.344 E(ANGL)=870.689 | | E(DIHE)=2864.411 E(IMPR)=185.621 E(VDW )=1422.767 E(ELEC)=-25562.458 | | E(HARM)=0.000 E(CDIH)=7.905 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.152 E(kin)=33.884 temperature=1.890 | | Etotal =136.043 grad(E)=0.303 E(BOND)=27.234 E(ANGL)=28.642 | | E(DIHE)=3.469 E(IMPR)=9.907 E(VDW )=43.319 E(ELEC)=123.671 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16243.477 E(kin)=2692.616 temperature=150.229 | | Etotal =-18936.093 grad(E)=19.509 E(BOND)=1323.982 E(ANGL)=841.504 | | E(DIHE)=2873.429 E(IMPR)=164.054 E(VDW )=1555.429 E(ELEC)=-25789.235 | | E(HARM)=0.000 E(CDIH)=11.298 E(NCS )=0.000 E(NOE )=83.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16238.796 E(kin)=2688.818 temperature=150.017 | | Etotal =-18927.615 grad(E)=19.379 E(BOND)=1320.493 E(ANGL)=834.748 | | E(DIHE)=2871.731 E(IMPR)=172.043 E(VDW )=1483.076 E(ELEC)=-25706.252 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=88.794 | | 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)=5.368 E(kin)=14.981 temperature=0.836 | | Etotal =15.386 grad(E)=0.150 E(BOND)=23.880 E(ANGL)=13.503 | | E(DIHE)=5.233 E(IMPR)=5.603 E(VDW )=35.719 E(ELEC)=37.817 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=3.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16122.193 E(kin)=2712.164 temperature=151.319 | | Etotal =-18834.357 grad(E)=19.582 E(BOND)=1329.060 E(ANGL)=858.709 | | E(DIHE)=2866.851 E(IMPR)=181.095 E(VDW )=1442.870 E(ELEC)=-25610.389 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=89.594 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.619 E(kin)=33.357 temperature=1.861 | | Etotal =129.483 grad(E)=0.299 E(BOND)=26.856 E(ANGL)=29.912 | | E(DIHE)=5.390 E(IMPR)=10.810 E(VDW )=49.845 E(ELEC)=123.563 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=4.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16236.116 E(kin)=2693.939 temperature=150.302 | | Etotal =-18930.055 grad(E)=19.570 E(BOND)=1323.293 E(ANGL)=857.075 | | E(DIHE)=2853.523 E(IMPR)=201.712 E(VDW )=1593.338 E(ELEC)=-25856.636 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=88.737 | | 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)=-16242.420 E(kin)=2688.084 temperature=149.976 | | Etotal =-18930.504 grad(E)=19.360 E(BOND)=1326.089 E(ANGL)=846.599 | | E(DIHE)=2863.046 E(IMPR)=178.467 E(VDW )=1571.202 E(ELEC)=-25810.810 | | E(HARM)=0.000 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=86.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.020 E(kin)=22.280 temperature=1.243 | | Etotal =24.548 grad(E)=0.252 E(BOND)=18.440 E(ANGL)=21.126 | | E(DIHE)=4.256 E(IMPR)=7.766 E(VDW )=15.267 E(ELEC)=25.855 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=4.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16152.250 E(kin)=2706.144 temperature=150.983 | | Etotal =-18858.394 grad(E)=19.526 E(BOND)=1328.317 E(ANGL)=855.681 | | E(DIHE)=2865.900 E(IMPR)=180.438 E(VDW )=1474.953 E(ELEC)=-25660.494 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=88.838 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.773 E(kin)=32.670 temperature=1.823 | | Etotal =120.243 grad(E)=0.304 E(BOND)=25.052 E(ANGL)=28.463 | | E(DIHE)=5.388 E(IMPR)=10.199 E(VDW )=70.779 E(ELEC)=138.382 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=4.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.01291 -0.01462 0.00524 ang. mom. [amu A/ps] :-159838.84129 -32692.80847 -51540.98148 kin. ener. [Kcal/mol] : 0.14655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16687.981 E(kin)=2203.595 temperature=122.945 | | Etotal =-18891.577 grad(E)=19.767 E(BOND)=1323.293 E(ANGL)=888.579 | | E(DIHE)=2853.523 E(IMPR)=208.687 E(VDW )=1593.338 E(ELEC)=-25856.636 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=88.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17149.253 E(kin)=2271.297 temperature=126.722 | | Etotal =-19420.550 grad(E)=17.886 E(BOND)=1211.966 E(ANGL)=739.317 | | E(DIHE)=2868.187 E(IMPR)=154.493 E(VDW )=1582.497 E(ELEC)=-26066.667 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=81.656 | | 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)=-16984.708 E(kin)=2297.371 temperature=128.177 | | Etotal =-19282.079 grad(E)=18.229 E(BOND)=1241.357 E(ANGL)=768.725 | | E(DIHE)=2859.108 E(IMPR)=165.357 E(VDW )=1542.103 E(ELEC)=-25953.126 | | E(HARM)=0.000 E(CDIH)=7.912 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.909 E(kin)=38.098 temperature=2.126 | | Etotal =120.117 grad(E)=0.410 E(BOND)=27.024 E(ANGL)=37.932 | | E(DIHE)=5.301 E(IMPR)=7.722 E(VDW )=27.755 E(ELEC)=80.596 | | E(HARM)=0.000 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=2.756 | | 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 787413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17230.718 E(kin)=2274.004 temperature=126.873 | | Etotal =-19504.722 grad(E)=17.705 E(BOND)=1262.628 E(ANGL)=706.478 | | E(DIHE)=2861.153 E(IMPR)=154.382 E(VDW )=1633.464 E(ELEC)=-26209.232 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=80.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17194.557 E(kin)=2250.470 temperature=125.560 | | Etotal =-19445.026 grad(E)=17.848 E(BOND)=1224.012 E(ANGL)=732.885 | | E(DIHE)=2866.690 E(IMPR)=158.604 E(VDW )=1605.645 E(ELEC)=-26128.024 | | E(HARM)=0.000 E(CDIH)=7.523 E(NCS )=0.000 E(NOE )=87.638 | | 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)=17.671 E(kin)=18.558 temperature=1.035 | | Etotal =25.925 grad(E)=0.222 E(BOND)=20.264 E(ANGL)=17.675 | | E(DIHE)=3.561 E(IMPR)=4.238 E(VDW )=24.194 E(ELEC)=45.396 | | E(HARM)=0.000 E(CDIH)=1.217 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)=-17089.632 E(kin)=2273.920 temperature=126.868 | | Etotal =-19363.553 grad(E)=18.038 E(BOND)=1232.684 E(ANGL)=750.805 | | E(DIHE)=2862.899 E(IMPR)=161.981 E(VDW )=1573.874 E(ELEC)=-26040.575 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=87.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.189 E(kin)=38.051 temperature=2.123 | | Etotal =119.114 grad(E)=0.381 E(BOND)=25.410 E(ANGL)=34.594 | | E(DIHE)=5.896 E(IMPR)=7.085 E(VDW )=41.076 E(ELEC)=109.204 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=5.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17249.797 E(kin)=2237.087 temperature=124.813 | | Etotal =-19486.885 grad(E)=17.531 E(BOND)=1247.269 E(ANGL)=746.535 | | E(DIHE)=2855.119 E(IMPR)=155.623 E(VDW )=1615.792 E(ELEC)=-26202.374 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=87.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17255.532 E(kin)=2241.590 temperature=125.065 | | Etotal =-19497.122 grad(E)=17.694 E(BOND)=1220.252 E(ANGL)=734.362 | | E(DIHE)=2854.738 E(IMPR)=155.316 E(VDW )=1629.562 E(ELEC)=-26186.420 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=87.559 | | 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)=5.665 E(kin)=14.016 temperature=0.782 | | Etotal =12.955 grad(E)=0.121 E(BOND)=18.991 E(ANGL)=11.459 | | E(DIHE)=3.253 E(IMPR)=3.881 E(VDW )=15.644 E(ELEC)=24.375 | | E(HARM)=0.000 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17144.932 E(kin)=2263.144 temperature=126.267 | | Etotal =-19408.076 grad(E)=17.924 E(BOND)=1228.540 E(ANGL)=745.324 | | E(DIHE)=2860.179 E(IMPR)=159.759 E(VDW )=1592.437 E(ELEC)=-26089.190 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=87.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.422 E(kin)=35.538 temperature=1.983 | | Etotal =116.100 grad(E)=0.358 E(BOND)=24.187 E(ANGL)=30.028 | | E(DIHE)=6.442 E(IMPR)=6.954 E(VDW )=43.538 E(ELEC)=113.469 | | E(HARM)=0.000 E(CDIH)=1.212 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 | ------------------------------------------------------------------------------- NBONDS: found 790010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17262.866 E(kin)=2248.613 temperature=125.456 | | Etotal =-19511.479 grad(E)=17.527 E(BOND)=1236.489 E(ANGL)=717.948 | | E(DIHE)=2859.767 E(IMPR)=171.349 E(VDW )=1654.068 E(ELEC)=-26251.010 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=91.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17251.262 E(kin)=2242.213 temperature=125.099 | | Etotal =-19493.475 grad(E)=17.706 E(BOND)=1212.196 E(ANGL)=747.222 | | E(DIHE)=2854.510 E(IMPR)=157.381 E(VDW )=1575.268 E(ELEC)=-26137.559 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=89.961 | | 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)=7.867 E(kin)=13.366 temperature=0.746 | | Etotal =15.298 grad(E)=0.136 E(BOND)=22.077 E(ANGL)=12.105 | | E(DIHE)=3.749 E(IMPR)=5.707 E(VDW )=36.291 E(ELEC)=48.786 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=5.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17171.515 E(kin)=2257.911 temperature=125.975 | | Etotal =-19429.426 grad(E)=17.869 E(BOND)=1224.454 E(ANGL)=745.798 | | E(DIHE)=2858.762 E(IMPR)=159.165 E(VDW )=1588.145 E(ELEC)=-26101.282 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=87.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.525 E(kin)=32.773 temperature=1.828 | | Etotal =107.403 grad(E)=0.331 E(BOND)=24.712 E(ANGL)=26.713 | | E(DIHE)=6.377 E(IMPR)=6.743 E(VDW )=42.499 E(ELEC)=103.393 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=4.860 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.01255 -0.00534 0.00685 ang. mom. [amu A/ps] : 3393.66693 -25975.90696 130819.84381 kin. ener. [Kcal/mol] : 0.08367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17661.456 E(kin)=1826.441 temperature=101.902 | | Etotal =-19487.897 grad(E)=17.633 E(BOND)=1236.489 E(ANGL)=741.530 | | E(DIHE)=2859.767 E(IMPR)=171.349 E(VDW )=1654.068 E(ELEC)=-26251.010 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=91.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18148.948 E(kin)=1815.033 temperature=101.266 | | Etotal =-19963.981 grad(E)=15.980 E(BOND)=1159.422 E(ANGL)=610.638 | | E(DIHE)=2860.744 E(IMPR)=130.245 E(VDW )=1690.691 E(ELEC)=-26507.659 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=84.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17970.703 E(kin)=1851.559 temperature=103.304 | | Etotal =-19822.262 grad(E)=16.292 E(BOND)=1145.522 E(ANGL)=651.049 | | E(DIHE)=2857.100 E(IMPR)=144.951 E(VDW )=1646.534 E(ELEC)=-26363.089 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=88.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.126 E(kin)=32.866 temperature=1.834 | | Etotal =117.050 grad(E)=0.392 E(BOND)=24.756 E(ANGL)=24.493 | | E(DIHE)=4.528 E(IMPR)=8.511 E(VDW )=19.964 E(ELEC)=81.643 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18240.976 E(kin)=1813.384 temperature=101.174 | | Etotal =-20054.359 grad(E)=15.665 E(BOND)=1149.940 E(ANGL)=611.281 | | E(DIHE)=2852.002 E(IMPR)=131.048 E(VDW )=1768.440 E(ELEC)=-26655.621 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=82.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18200.129 E(kin)=1803.102 temperature=100.600 | | Etotal =-20003.231 grad(E)=15.821 E(BOND)=1130.999 E(ANGL)=622.194 | | E(DIHE)=2852.020 E(IMPR)=137.387 E(VDW )=1735.880 E(ELEC)=-26572.554 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=84.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.877 E(kin)=13.244 temperature=0.739 | | Etotal =30.080 grad(E)=0.159 E(BOND)=22.866 E(ANGL)=11.263 | | E(DIHE)=4.634 E(IMPR)=3.631 E(VDW )=20.527 E(ELEC)=45.689 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=1.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18085.416 E(kin)=1827.331 temperature=101.952 | | Etotal =-19912.747 grad(E)=16.056 E(BOND)=1138.261 E(ANGL)=636.622 | | E(DIHE)=2854.560 E(IMPR)=141.169 E(VDW )=1691.207 E(ELEC)=-26467.821 | | E(HARM)=0.000 E(CDIH)=6.870 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.241 E(kin)=34.854 temperature=1.945 | | Etotal =124.460 grad(E)=0.380 E(BOND)=24.912 E(ANGL)=23.907 | | E(DIHE)=5.238 E(IMPR)=7.557 E(VDW )=49.047 E(ELEC)=123.877 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=3.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18257.455 E(kin)=1794.965 temperature=100.146 | | Etotal =-20052.420 grad(E)=15.732 E(BOND)=1140.109 E(ANGL)=608.888 | | E(DIHE)=2860.049 E(IMPR)=135.862 E(VDW )=1734.293 E(ELEC)=-26621.611 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=84.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18248.458 E(kin)=1794.193 temperature=100.103 | | Etotal =-20042.652 grad(E)=15.706 E(BOND)=1125.973 E(ANGL)=617.752 | | E(DIHE)=2853.278 E(IMPR)=133.827 E(VDW )=1743.503 E(ELEC)=-26611.615 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=88.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.664 E(kin)=12.077 temperature=0.674 | | Etotal =12.493 grad(E)=0.122 E(BOND)=18.144 E(ANGL)=9.350 | | E(DIHE)=3.486 E(IMPR)=3.731 E(VDW )=17.074 E(ELEC)=25.062 | | E(HARM)=0.000 E(CDIH)=0.998 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18139.763 E(kin)=1816.285 temperature=101.336 | | Etotal =-19956.048 grad(E)=15.940 E(BOND)=1134.165 E(ANGL)=630.332 | | E(DIHE)=2854.133 E(IMPR)=138.722 E(VDW )=1708.639 E(ELEC)=-26515.753 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=87.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.562 E(kin)=33.204 temperature=1.853 | | Etotal =118.865 grad(E)=0.359 E(BOND)=23.601 E(ANGL)=22.120 | | E(DIHE)=4.765 E(IMPR)=7.396 E(VDW )=48.049 E(ELEC)=122.615 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=3.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18241.615 E(kin)=1773.621 temperature=98.955 | | Etotal =-20015.236 grad(E)=15.895 E(BOND)=1146.273 E(ANGL)=650.884 | | E(DIHE)=2845.635 E(IMPR)=149.932 E(VDW )=1696.892 E(ELEC)=-26593.454 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=81.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18250.147 E(kin)=1789.881 temperature=99.862 | | Etotal =-20040.028 grad(E)=15.708 E(BOND)=1121.213 E(ANGL)=625.240 | | E(DIHE)=2852.851 E(IMPR)=138.468 E(VDW )=1695.656 E(ELEC)=-26565.346 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=84.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.474 E(kin)=10.753 temperature=0.600 | | Etotal =11.414 grad(E)=0.108 E(BOND)=21.478 E(ANGL)=10.634 | | E(DIHE)=4.905 E(IMPR)=4.928 E(VDW )=12.431 E(ELEC)=22.196 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18167.359 E(kin)=1809.684 temperature=100.967 | | Etotal =-19977.043 grad(E)=15.882 E(BOND)=1130.927 E(ANGL)=629.059 | | E(DIHE)=2853.812 E(IMPR)=138.658 E(VDW )=1705.393 E(ELEC)=-26528.151 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=86.486 | | 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)=136.466 E(kin)=31.409 temperature=1.752 | | Etotal =109.324 grad(E)=0.331 E(BOND)=23.760 E(ANGL)=20.003 | | E(DIHE)=4.833 E(IMPR)=6.863 E(VDW )=42.447 E(ELEC)=108.904 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.01038 0.01337 -0.00847 ang. mom. [amu A/ps] : 16277.15621 64047.36233 -49509.58992 kin. ener. [Kcal/mol] : 0.12868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18679.999 E(kin)=1335.237 temperature=74.497 | | Etotal =-20015.236 grad(E)=15.895 E(BOND)=1146.273 E(ANGL)=650.884 | | E(DIHE)=2845.635 E(IMPR)=149.932 E(VDW )=1696.892 E(ELEC)=-26593.454 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=81.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19158.780 E(kin)=1374.253 temperature=76.673 | | Etotal =-20533.032 grad(E)=13.805 E(BOND)=1035.165 E(ANGL)=525.710 | | E(DIHE)=2849.392 E(IMPR)=127.087 E(VDW )=1736.541 E(ELEC)=-26900.673 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=83.881 | | 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)=-18971.527 E(kin)=1403.150 temperature=78.286 | | Etotal =-20374.677 grad(E)=14.247 E(BOND)=1037.055 E(ANGL)=562.053 | | E(DIHE)=2850.713 E(IMPR)=126.670 E(VDW )=1672.456 E(ELEC)=-26714.827 | | E(HARM)=0.000 E(CDIH)=6.872 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.034 E(kin)=30.867 temperature=1.722 | | Etotal =122.113 grad(E)=0.446 E(BOND)=26.061 E(ANGL)=24.795 | | E(DIHE)=3.631 E(IMPR)=4.424 E(VDW )=30.582 E(ELEC)=102.476 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=3.012 | | 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 795255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19221.392 E(kin)=1351.175 temperature=75.386 | | Etotal =-20572.568 grad(E)=13.717 E(BOND)=1047.183 E(ANGL)=524.021 | | E(DIHE)=2837.620 E(IMPR)=113.044 E(VDW )=1828.475 E(ELEC)=-27017.040 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=87.335 | | 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)=-19201.124 E(kin)=1351.273 temperature=75.391 | | Etotal =-20552.398 grad(E)=13.684 E(BOND)=1020.592 E(ANGL)=531.945 | | E(DIHE)=2843.128 E(IMPR)=118.429 E(VDW )=1775.626 E(ELEC)=-26935.621 | | E(HARM)=0.000 E(CDIH)=6.568 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.196 E(kin)=11.615 temperature=0.648 | | Etotal =15.102 grad(E)=0.165 E(BOND)=21.135 E(ANGL)=10.109 | | E(DIHE)=3.317 E(IMPR)=3.629 E(VDW )=22.909 E(ELEC)=36.616 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19086.326 E(kin)=1377.212 temperature=76.838 | | Etotal =-20463.537 grad(E)=13.966 E(BOND)=1028.823 E(ANGL)=546.999 | | E(DIHE)=2846.921 E(IMPR)=122.550 E(VDW )=1724.041 E(ELEC)=-26825.224 | | E(HARM)=0.000 E(CDIH)=6.720 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.326 E(kin)=34.880 temperature=1.946 | | Etotal =124.363 grad(E)=0.439 E(BOND)=25.114 E(ANGL)=24.189 | | E(DIHE)=5.145 E(IMPR)=5.775 E(VDW )=58.233 E(ELEC)=134.568 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=2.959 | | 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 796353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19218.347 E(kin)=1351.737 temperature=75.417 | | Etotal =-20570.084 grad(E)=13.606 E(BOND)=1035.224 E(ANGL)=510.957 | | E(DIHE)=2844.872 E(IMPR)=113.822 E(VDW )=1788.240 E(ELEC)=-26954.744 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=85.345 | | 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)=-19230.074 E(kin)=1343.848 temperature=74.977 | | Etotal =-20573.922 grad(E)=13.617 E(BOND)=1021.875 E(ANGL)=524.836 | | E(DIHE)=2841.460 E(IMPR)=118.405 E(VDW )=1816.307 E(ELEC)=-26987.103 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=83.516 | | 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)=7.405 E(kin)=9.813 temperature=0.547 | | Etotal =11.986 grad(E)=0.105 E(BOND)=20.902 E(ANGL)=8.827 | | E(DIHE)=2.848 E(IMPR)=2.960 E(VDW )=15.080 E(ELEC)=24.876 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.405 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19134.242 E(kin)=1366.090 temperature=76.218 | | Etotal =-20500.332 grad(E)=13.849 E(BOND)=1026.507 E(ANGL)=539.611 | | E(DIHE)=2845.100 E(IMPR)=121.168 E(VDW )=1754.796 E(ELEC)=-26879.184 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=84.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.417 E(kin)=33.023 temperature=1.842 | | Etotal =114.308 grad(E)=0.399 E(BOND)=24.017 E(ANGL)=22.917 | | E(DIHE)=5.194 E(IMPR)=5.382 E(VDW )=65.025 E(ELEC)=134.543 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=2.960 | | 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 796884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19173.681 E(kin)=1335.691 temperature=74.522 | | Etotal =-20509.372 grad(E)=13.959 E(BOND)=1038.890 E(ANGL)=539.463 | | E(DIHE)=2848.157 E(IMPR)=129.288 E(VDW )=1767.399 E(ELEC)=-26928.970 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=88.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19200.883 E(kin)=1338.701 temperature=74.690 | | Etotal =-20539.584 grad(E)=13.690 E(BOND)=1015.273 E(ANGL)=530.040 | | E(DIHE)=2843.701 E(IMPR)=119.270 E(VDW )=1774.467 E(ELEC)=-26915.648 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=86.723 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.879 E(kin)=8.639 temperature=0.482 | | Etotal =20.418 grad(E)=0.133 E(BOND)=19.292 E(ANGL)=10.924 | | E(DIHE)=3.980 E(IMPR)=4.245 E(VDW )=8.730 E(ELEC)=21.518 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=2.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19150.902 E(kin)=1359.243 temperature=75.836 | | Etotal =-20510.145 grad(E)=13.810 E(BOND)=1023.699 E(ANGL)=537.218 | | E(DIHE)=2844.751 E(IMPR)=120.694 E(VDW )=1759.714 E(ELEC)=-26888.300 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=85.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.983 E(kin)=31.261 temperature=1.744 | | Etotal =100.960 grad(E)=0.358 E(BOND)=23.438 E(ANGL)=20.998 | | E(DIHE)=4.956 E(IMPR)=5.187 E(VDW )=57.121 E(ELEC)=118.074 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : -0.00162 -0.02531 0.01755 ang. mom. [amu A/ps] : 13741.49294-122374.90185 -66870.53522 kin. ener. [Kcal/mol] : 0.34176 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19616.092 E(kin)=893.280 temperature=49.839 | | Etotal =-20509.372 grad(E)=13.959 E(BOND)=1038.890 E(ANGL)=539.463 | | E(DIHE)=2848.157 E(IMPR)=129.288 E(VDW )=1767.399 E(ELEC)=-26928.970 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=88.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20124.518 E(kin)=906.173 temperature=50.558 | | Etotal =-21030.691 grad(E)=11.427 E(BOND)=934.399 E(ANGL)=435.053 | | E(DIHE)=2838.220 E(IMPR)=96.596 E(VDW )=1831.410 E(ELEC)=-27254.743 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=83.601 | | 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)=-19938.371 E(kin)=958.082 temperature=53.454 | | Etotal =-20896.453 grad(E)=11.882 E(BOND)=927.724 E(ANGL)=458.535 | | E(DIHE)=2843.268 E(IMPR)=101.915 E(VDW )=1772.526 E(ELEC)=-27090.906 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=84.642 | | 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 50 steps ----------------------- | E(kin)+E(total)=158.315 E(kin)=36.627 temperature=2.044 | | Etotal =131.535 grad(E)=0.590 E(BOND)=25.997 E(ANGL)=25.990 | | E(DIHE)=3.217 E(IMPR)=6.982 E(VDW )=23.591 E(ELEC)=97.564 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=2.988 | | 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 798812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20194.655 E(kin)=902.368 temperature=50.346 | | Etotal =-21097.024 grad(E)=11.044 E(BOND)=942.282 E(ANGL)=418.710 | | E(DIHE)=2841.924 E(IMPR)=98.462 E(VDW )=1927.945 E(ELEC)=-27416.890 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=84.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20166.403 E(kin)=904.427 temperature=50.460 | | Etotal =-21070.830 grad(E)=11.203 E(BOND)=916.025 E(ANGL)=432.113 | | E(DIHE)=2841.304 E(IMPR)=97.576 E(VDW )=1896.375 E(ELEC)=-27342.929 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=83.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.520 E(kin)=12.767 temperature=0.712 | | Etotal =21.866 grad(E)=0.227 E(BOND)=17.794 E(ANGL)=10.034 | | E(DIHE)=1.938 E(IMPR)=2.855 E(VDW )=27.053 E(ELEC)=48.017 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=1.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20052.387 E(kin)=931.255 temperature=51.957 | | Etotal =-20983.642 grad(E)=11.542 E(BOND)=921.874 E(ANGL)=445.324 | | E(DIHE)=2842.286 E(IMPR)=99.745 E(VDW )=1834.450 E(ELEC)=-27216.918 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=83.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.443 E(kin)=38.366 temperature=2.141 | | Etotal =128.419 grad(E)=0.561 E(BOND)=23.031 E(ANGL)=23.719 | | E(DIHE)=2.831 E(IMPR)=5.758 E(VDW )=66.924 E(ELEC)=147.618 | | E(HARM)=0.000 E(CDIH)=0.829 E(NCS )=0.000 E(NOE )=2.605 | | 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 800308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20209.757 E(kin)=902.854 temperature=50.373 | | Etotal =-21112.611 grad(E)=11.035 E(BOND)=920.566 E(ANGL)=418.987 | | E(DIHE)=2847.409 E(IMPR)=99.504 E(VDW )=1876.153 E(ELEC)=-27365.817 | | E(HARM)=0.000 E(CDIH)=5.999 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20205.396 E(kin)=898.175 temperature=50.112 | | Etotal =-21103.571 grad(E)=11.083 E(BOND)=907.285 E(ANGL)=430.637 | | E(DIHE)=2844.087 E(IMPR)=96.673 E(VDW )=1895.246 E(ELEC)=-27368.625 | | E(HARM)=0.000 E(CDIH)=5.487 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.345 E(kin)=9.687 temperature=0.540 | | Etotal =9.699 grad(E)=0.155 E(BOND)=16.988 E(ANGL)=8.269 | | E(DIHE)=1.616 E(IMPR)=2.393 E(VDW )=13.486 E(ELEC)=16.919 | | E(HARM)=0.000 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20103.390 E(kin)=920.228 temperature=51.342 | | Etotal =-21023.618 grad(E)=11.389 E(BOND)=917.011 E(ANGL)=440.428 | | E(DIHE)=2842.886 E(IMPR)=98.721 E(VDW )=1854.715 E(ELEC)=-27267.487 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=84.452 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.567 E(kin)=35.437 temperature=1.977 | | Etotal =119.256 grad(E)=0.515 E(BOND)=22.296 E(ANGL)=21.114 | | E(DIHE)=2.634 E(IMPR)=5.110 E(VDW )=62.192 E(ELEC)=140.489 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=2.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20154.034 E(kin)=881.768 temperature=49.196 | | Etotal =-21035.802 grad(E)=11.466 E(BOND)=937.221 E(ANGL)=440.591 | | E(DIHE)=2839.532 E(IMPR)=100.950 E(VDW )=1851.039 E(ELEC)=-27293.172 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=82.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20181.904 E(kin)=889.058 temperature=49.603 | | Etotal =-21070.962 grad(E)=11.166 E(BOND)=908.342 E(ANGL)=434.791 | | E(DIHE)=2846.180 E(IMPR)=98.580 E(VDW )=1852.542 E(ELEC)=-27298.718 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=80.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.111 E(kin)=8.109 temperature=0.452 | | Etotal =18.604 grad(E)=0.172 E(BOND)=18.338 E(ANGL)=6.905 | | E(DIHE)=3.311 E(IMPR)=2.837 E(VDW )=14.316 E(ELEC)=31.050 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.998 | | 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)=-20123.019 E(kin)=912.435 temperature=50.907 | | Etotal =-21035.454 grad(E)=11.334 E(BOND)=914.844 E(ANGL)=439.019 | | E(DIHE)=2843.710 E(IMPR)=98.686 E(VDW )=1854.172 E(ELEC)=-27275.294 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=83.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.189 E(kin)=33.770 temperature=1.884 | | Etotal =105.704 grad(E)=0.464 E(BOND)=21.703 E(ANGL)=18.768 | | E(DIHE)=3.159 E(IMPR)=4.647 E(VDW )=54.342 E(ELEC)=123.397 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00490 -0.00779 -0.00734 ang. mom. [amu A/ps] : 86965.67369 28057.35190 -53264.12827 kin. ener. [Kcal/mol] : 0.04982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20587.424 E(kin)=448.378 temperature=25.016 | | Etotal =-21035.802 grad(E)=11.466 E(BOND)=937.221 E(ANGL)=440.591 | | E(DIHE)=2839.532 E(IMPR)=100.950 E(VDW )=1851.039 E(ELEC)=-27293.172 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=82.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21076.965 E(kin)=470.539 temperature=26.253 | | Etotal =-21547.503 grad(E)=7.908 E(BOND)=825.179 E(ANGL)=336.689 | | E(DIHE)=2835.444 E(IMPR)=74.111 E(VDW )=1902.962 E(ELEC)=-27610.466 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=82.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20899.424 E(kin)=507.803 temperature=28.332 | | Etotal =-21407.227 grad(E)=8.704 E(BOND)=822.753 E(ANGL)=362.950 | | E(DIHE)=2836.404 E(IMPR)=79.616 E(VDW )=1848.801 E(ELEC)=-27444.557 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=81.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.088 E(kin)=34.210 temperature=1.909 | | Etotal =122.365 grad(E)=0.741 E(BOND)=26.978 E(ANGL)=21.568 | | E(DIHE)=1.681 E(IMPR)=5.238 E(VDW )=24.960 E(ELEC)=102.148 | | E(HARM)=0.000 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=1.535 | | 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 801849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21142.998 E(kin)=449.214 temperature=25.063 | | Etotal =-21592.213 grad(E)=7.698 E(BOND)=839.063 E(ANGL)=324.837 | | E(DIHE)=2837.315 E(IMPR)=72.844 E(VDW )=1996.903 E(ELEC)=-27748.494 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=81.204 | | 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)=-21119.018 E(kin)=455.617 temperature=25.420 | | Etotal =-21574.634 grad(E)=7.816 E(BOND)=803.238 E(ANGL)=334.397 | | E(DIHE)=2836.290 E(IMPR)=75.354 E(VDW )=1955.412 E(ELEC)=-27665.765 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=81.939 | | 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)=18.683 E(kin)=9.334 temperature=0.521 | | Etotal =17.797 grad(E)=0.254 E(BOND)=19.067 E(ANGL)=6.773 | | E(DIHE)=1.684 E(IMPR)=1.735 E(VDW )=26.110 E(ELEC)=42.161 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=0.930 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21009.221 E(kin)=481.710 temperature=26.876 | | Etotal =-21490.931 grad(E)=8.260 E(BOND)=812.995 E(ANGL)=348.673 | | E(DIHE)=2836.347 E(IMPR)=77.485 E(VDW )=1902.106 E(ELEC)=-27555.161 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=81.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.785 E(kin)=36.188 temperature=2.019 | | Etotal =121.042 grad(E)=0.710 E(BOND)=25.316 E(ANGL)=21.432 | | E(DIHE)=1.684 E(IMPR)=4.446 E(VDW )=59.109 E(ELEC)=135.422 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.289 | | 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 802697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21139.683 E(kin)=450.002 temperature=25.107 | | Etotal =-21589.685 grad(E)=7.621 E(BOND)=822.085 E(ANGL)=326.601 | | E(DIHE)=2838.893 E(IMPR)=74.973 E(VDW )=1951.477 E(ELEC)=-27692.038 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=83.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21146.227 E(kin)=447.664 temperature=24.976 | | Etotal =-21593.890 grad(E)=7.703 E(BOND)=803.796 E(ANGL)=330.636 | | E(DIHE)=2837.485 E(IMPR)=75.327 E(VDW )=1977.342 E(ELEC)=-27704.652 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=80.986 | | 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)=4.382 E(kin)=6.737 temperature=0.376 | | Etotal =8.016 grad(E)=0.143 E(BOND)=17.728 E(ANGL)=5.784 | | E(DIHE)=1.115 E(IMPR)=1.929 E(VDW )=10.387 E(ELEC)=20.143 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.384 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21054.890 E(kin)=470.361 temperature=26.243 | | Etotal =-21525.251 grad(E)=8.074 E(BOND)=809.929 E(ANGL)=342.661 | | E(DIHE)=2836.726 E(IMPR)=76.766 E(VDW )=1927.185 E(ELEC)=-27604.991 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=81.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.499 E(kin)=33.849 temperature=1.889 | | Etotal =110.203 grad(E)=0.642 E(BOND)=23.470 E(ANGL)=19.740 | | E(DIHE)=1.610 E(IMPR)=3.931 E(VDW )=60.192 E(ELEC)=131.634 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=1.365 | | 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 803201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21098.557 E(kin)=433.629 temperature=24.193 | | Etotal =-21532.186 grad(E)=8.194 E(BOND)=832.375 E(ANGL)=345.624 | | E(DIHE)=2833.369 E(IMPR)=83.074 E(VDW )=1885.175 E(ELEC)=-27597.573 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=80.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21122.136 E(kin)=442.963 temperature=24.714 | | Etotal =-21565.099 grad(E)=7.816 E(BOND)=800.537 E(ANGL)=335.852 | | E(DIHE)=2836.406 E(IMPR)=75.125 E(VDW )=1900.251 E(ELEC)=-27599.943 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=81.676 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.065 E(kin)=4.929 temperature=0.275 | | Etotal =13.426 grad(E)=0.141 E(BOND)=17.843 E(ANGL)=4.914 | | E(DIHE)=2.013 E(IMPR)=2.350 E(VDW )=17.493 E(ELEC)=28.204 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=1.118 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21071.701 E(kin)=463.512 temperature=25.861 | | Etotal =-21535.213 grad(E)=8.010 E(BOND)=807.581 E(ANGL)=340.959 | | E(DIHE)=2836.646 E(IMPR)=76.355 E(VDW )=1920.451 E(ELEC)=-27603.729 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=81.521 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.233 E(kin)=31.720 temperature=1.770 | | Etotal =97.218 grad(E)=0.571 E(BOND)=22.567 E(ANGL)=17.521 | | E(DIHE)=1.725 E(IMPR)=3.671 E(VDW )=54.128 E(ELEC)=114.888 | | E(HARM)=0.000 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=1.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07481 -21.67002 32.86948 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21532.186 grad(E)=8.194 E(BOND)=832.375 E(ANGL)=345.624 | | E(DIHE)=2833.369 E(IMPR)=83.074 E(VDW )=1885.175 E(ELEC)=-27597.573 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=80.217 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21540.257 grad(E)=7.949 E(BOND)=828.540 E(ANGL)=342.173 | | E(DIHE)=2833.369 E(IMPR)=82.296 E(VDW )=1885.098 E(ELEC)=-27597.467 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=80.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21601.837 grad(E)=5.914 E(BOND)=798.030 E(ANGL)=316.207 | | E(DIHE)=2833.420 E(IMPR)=77.077 E(VDW )=1884.485 E(ELEC)=-27596.521 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=80.123 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.780 grad(E)=4.783 E(BOND)=752.530 E(ANGL)=291.581 | | E(DIHE)=2833.979 E(IMPR)=78.512 E(VDW )=1883.530 E(ELEC)=-27594.086 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=79.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.436 grad(E)=7.172 E(BOND)=724.348 E(ANGL)=287.771 | | E(DIHE)=2833.581 E(IMPR)=92.314 E(VDW )=1881.957 E(ELEC)=-27590.193 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=79.850 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21697.100 grad(E)=3.962 E(BOND)=732.639 E(ANGL)=288.284 | | E(DIHE)=2833.688 E(IMPR)=72.582 E(VDW )=1882.508 E(ELEC)=-27591.715 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=79.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.368 grad(E)=2.402 E(BOND)=715.475 E(ANGL)=281.225 | | E(DIHE)=2833.373 E(IMPR)=67.071 E(VDW )=1881.086 E(ELEC)=-27589.315 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=79.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21736.437 grad(E)=2.676 E(BOND)=707.632 E(ANGL)=277.915 | | E(DIHE)=2833.205 E(IMPR)=67.215 E(VDW )=1879.845 E(ELEC)=-27586.868 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=79.871 | | 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 =-21749.682 grad(E)=3.172 E(BOND)=699.558 E(ANGL)=275.005 | | E(DIHE)=2833.147 E(IMPR)=66.894 E(VDW )=1877.247 E(ELEC)=-27586.357 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=79.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21750.656 grad(E)=2.453 E(BOND)=700.550 E(ANGL)=275.182 | | E(DIHE)=2833.081 E(IMPR)=64.472 E(VDW )=1877.760 E(ELEC)=-27586.462 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=79.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21766.000 grad(E)=2.163 E(BOND)=693.900 E(ANGL)=271.754 | | E(DIHE)=2832.998 E(IMPR)=63.052 E(VDW )=1875.530 E(ELEC)=-27588.090 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=79.962 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21767.348 grad(E)=2.858 E(BOND)=692.592 E(ANGL)=271.113 | | E(DIHE)=2832.988 E(IMPR)=65.055 E(VDW )=1874.714 E(ELEC)=-27588.736 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=79.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21784.347 grad(E)=2.337 E(BOND)=689.329 E(ANGL)=268.039 | | E(DIHE)=2832.574 E(IMPR)=62.536 E(VDW )=1871.664 E(ELEC)=-27593.167 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=80.048 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21784.352 grad(E)=2.380 E(BOND)=689.347 E(ANGL)=268.029 | | E(DIHE)=2832.570 E(IMPR)=62.660 E(VDW )=1871.614 E(ELEC)=-27593.248 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=80.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21795.497 grad(E)=3.050 E(BOND)=688.621 E(ANGL)=265.221 | | E(DIHE)=2832.325 E(IMPR)=64.418 E(VDW )=1868.959 E(ELEC)=-27599.565 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=80.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21795.530 grad(E)=2.890 E(BOND)=688.535 E(ANGL)=265.301 | | E(DIHE)=2832.335 E(IMPR)=63.927 E(VDW )=1869.085 E(ELEC)=-27599.240 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=80.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21810.028 grad(E)=1.918 E(BOND)=690.979 E(ANGL)=263.058 | | E(DIHE)=2832.285 E(IMPR)=60.256 E(VDW )=1866.451 E(ELEC)=-27607.617 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=80.106 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21811.426 grad(E)=2.440 E(BOND)=693.342 E(ANGL)=262.837 | | E(DIHE)=2832.319 E(IMPR)=61.121 E(VDW )=1865.480 E(ELEC)=-27611.131 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=80.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.082 grad(E)=1.667 E(BOND)=695.217 E(ANGL)=260.182 | | E(DIHE)=2832.044 E(IMPR)=59.296 E(VDW )=1863.083 E(ELEC)=-27622.676 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=80.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.820 grad(E)=2.283 E(BOND)=700.306 E(ANGL)=260.409 | | E(DIHE)=2831.932 E(IMPR)=60.902 E(VDW )=1861.425 E(ELEC)=-27632.882 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=80.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21847.539 grad(E)=2.764 E(BOND)=707.611 E(ANGL)=259.178 | | E(DIHE)=2831.209 E(IMPR)=62.739 E(VDW )=1859.338 E(ELEC)=-27652.623 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=80.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21848.246 grad(E)=2.242 E(BOND)=705.170 E(ANGL)=258.919 | | E(DIHE)=2831.309 E(IMPR)=60.973 E(VDW )=1859.574 E(ELEC)=-27649.156 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=80.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.529 grad(E)=4.712 E(BOND)=712.948 E(ANGL)=258.382 | | E(DIHE)=2831.084 E(IMPR)=69.824 E(VDW )=1858.525 E(ELEC)=-27662.491 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=80.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.274 grad(E)=1.891 E(BOND)=707.377 E(ANGL)=257.861 | | E(DIHE)=2831.183 E(IMPR)=59.810 E(VDW )=1858.920 E(ELEC)=-27655.469 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=80.871 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.928 grad(E)=1.278 E(BOND)=707.358 E(ANGL)=256.796 | | E(DIHE)=2830.981 E(IMPR)=58.228 E(VDW )=1858.395 E(ELEC)=-27658.790 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=80.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21862.743 grad(E)=1.665 E(BOND)=708.009 E(ANGL)=256.651 | | E(DIHE)=2830.897 E(IMPR)=58.763 E(VDW )=1858.195 E(ELEC)=-27660.423 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=80.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.857 grad(E)=1.516 E(BOND)=705.510 E(ANGL)=255.524 | | E(DIHE)=2830.732 E(IMPR)=58.128 E(VDW )=1857.712 E(ELEC)=-27663.471 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=80.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.423 grad(E)=2.275 E(BOND)=704.881 E(ANGL)=255.449 | | E(DIHE)=2830.642 E(IMPR)=59.651 E(VDW )=1857.527 E(ELEC)=-27665.514 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=80.543 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.491 grad(E)=2.811 E(BOND)=702.246 E(ANGL)=256.016 | | E(DIHE)=2830.651 E(IMPR)=61.174 E(VDW )=1857.378 E(ELEC)=-27670.697 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=80.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-21879.473 grad(E)=1.952 E(BOND)=702.548 E(ANGL)=255.598 | | E(DIHE)=2830.637 E(IMPR)=58.909 E(VDW )=1857.346 E(ELEC)=-27669.292 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=80.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.041 grad(E)=1.187 E(BOND)=699.662 E(ANGL)=255.234 | | E(DIHE)=2830.691 E(IMPR)=57.551 E(VDW )=1857.179 E(ELEC)=-27672.111 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=80.516 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21889.035 grad(E)=1.441 E(BOND)=698.778 E(ANGL)=255.746 | | E(DIHE)=2830.764 E(IMPR)=58.145 E(VDW )=1857.213 E(ELEC)=-27674.472 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=80.551 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.471 grad(E)=1.456 E(BOND)=696.263 E(ANGL)=254.064 | | E(DIHE)=2830.842 E(IMPR)=58.355 E(VDW )=1857.608 E(ELEC)=-27676.534 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=80.548 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.481 grad(E)=1.520 E(BOND)=696.222 E(ANGL)=254.026 | | E(DIHE)=2830.848 E(IMPR)=58.477 E(VDW )=1857.631 E(ELEC)=-27676.625 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=80.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21898.968 grad(E)=1.881 E(BOND)=694.398 E(ANGL)=252.537 | | E(DIHE)=2830.878 E(IMPR)=59.794 E(VDW )=1858.452 E(ELEC)=-27679.923 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=80.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.111 grad(E)=1.584 E(BOND)=694.526 E(ANGL)=252.634 | | E(DIHE)=2830.870 E(IMPR)=59.082 E(VDW )=1858.312 E(ELEC)=-27679.432 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=80.535 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.527 grad(E)=1.194 E(BOND)=694.095 E(ANGL)=251.442 | | E(DIHE)=2830.881 E(IMPR)=58.660 E(VDW )=1859.236 E(ELEC)=-27684.579 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=80.576 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21906.645 grad(E)=1.671 E(BOND)=694.640 E(ANGL)=251.327 | | E(DIHE)=2830.912 E(IMPR)=59.649 E(VDW )=1859.925 E(ELEC)=-27687.790 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=80.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21910.213 grad(E)=2.621 E(BOND)=697.239 E(ANGL)=251.169 | | E(DIHE)=2831.078 E(IMPR)=62.225 E(VDW )=1862.590 E(ELEC)=-27699.510 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=80.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21911.582 grad(E)=1.618 E(BOND)=695.921 E(ANGL)=250.949 | | E(DIHE)=2831.001 E(IMPR)=59.553 E(VDW )=1861.602 E(ELEC)=-27695.480 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=80.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21916.910 grad(E)=1.345 E(BOND)=697.576 E(ANGL)=250.443 | | E(DIHE)=2831.136 E(IMPR)=58.945 E(VDW )=1863.754 E(ELEC)=-27703.994 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=80.854 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.034 grad(E)=1.557 E(BOND)=698.078 E(ANGL)=250.483 | | E(DIHE)=2831.168 E(IMPR)=59.267 E(VDW )=1864.161 E(ELEC)=-27705.501 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=80.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.200 grad(E)=1.842 E(BOND)=700.117 E(ANGL)=250.174 | | E(DIHE)=2831.092 E(IMPR)=59.516 E(VDW )=1867.006 E(ELEC)=-27714.335 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=80.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.333 grad(E)=1.549 E(BOND)=699.671 E(ANGL)=250.135 | | E(DIHE)=2831.098 E(IMPR)=58.982 E(VDW )=1866.562 E(ELEC)=-27713.019 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.894 grad(E)=1.221 E(BOND)=700.885 E(ANGL)=249.521 | | E(DIHE)=2830.958 E(IMPR)=58.287 E(VDW )=1869.131 E(ELEC)=-27719.605 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=80.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.919 grad(E)=1.312 E(BOND)=701.062 E(ANGL)=249.522 | | E(DIHE)=2830.950 E(IMPR)=58.414 E(VDW )=1869.344 E(ELEC)=-27720.124 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=80.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.345 grad(E)=0.887 E(BOND)=701.446 E(ANGL)=248.476 | | E(DIHE)=2830.953 E(IMPR)=57.591 E(VDW )=1871.467 E(ELEC)=-27725.164 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=80.898 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.938 grad(E)=1.163 E(BOND)=702.179 E(ANGL)=248.237 | | E(DIHE)=2830.985 E(IMPR)=57.932 E(VDW )=1872.637 E(ELEC)=-27727.793 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=80.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21934.568 grad(E)=1.526 E(BOND)=702.390 E(ANGL)=248.030 | | E(DIHE)=2831.014 E(IMPR)=58.293 E(VDW )=1875.192 E(ELEC)=-27734.531 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=80.763 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21934.591 grad(E)=1.411 E(BOND)=702.303 E(ANGL)=247.997 | | E(DIHE)=2831.010 E(IMPR)=58.114 E(VDW )=1874.996 E(ELEC)=-27734.036 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=80.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21937.591 grad(E)=1.493 E(BOND)=702.433 E(ANGL)=248.426 | | E(DIHE)=2831.042 E(IMPR)=58.159 E(VDW )=1877.351 E(ELEC)=-27739.897 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=80.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21937.690 grad(E)=1.249 E(BOND)=702.320 E(ANGL)=248.295 | | E(DIHE)=2831.034 E(IMPR)=57.779 E(VDW )=1876.981 E(ELEC)=-27739.010 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=80.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.343 grad(E)=0.879 E(BOND)=701.289 E(ANGL)=248.139 | | E(DIHE)=2830.941 E(IMPR)=57.265 E(VDW )=1878.489 E(ELEC)=-27742.015 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=80.508 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.591 grad(E)=1.236 E(BOND)=701.037 E(ANGL)=248.532 | | E(DIHE)=2830.883 E(IMPR)=57.607 E(VDW )=1880.119 E(ELEC)=-27745.060 | | E(HARM)=0.000 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=80.383 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21943.759 grad(E)=2.498 E(BOND)=699.054 E(ANGL)=247.955 | | E(DIHE)=2830.966 E(IMPR)=59.867 E(VDW )=1883.438 E(ELEC)=-27749.337 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=80.184 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-21945.325 grad(E)=1.318 E(BOND)=699.526 E(ANGL)=247.954 | | E(DIHE)=2830.919 E(IMPR)=57.542 E(VDW )=1881.963 E(ELEC)=-27747.500 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=80.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21947.959 grad(E)=0.987 E(BOND)=698.218 E(ANGL)=247.508 | | E(DIHE)=2830.966 E(IMPR)=56.941 E(VDW )=1883.890 E(ELEC)=-27749.922 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=80.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21947.963 grad(E)=0.951 E(BOND)=698.240 E(ANGL)=247.509 | | E(DIHE)=2830.964 E(IMPR)=56.911 E(VDW )=1883.820 E(ELEC)=-27749.837 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=80.168 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.096 grad(E)=0.664 E(BOND)=697.783 E(ANGL)=247.599 | | E(DIHE)=2830.749 E(IMPR)=56.645 E(VDW )=1884.842 E(ELEC)=-27751.965 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=80.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.044 grad(E)=0.905 E(BOND)=697.807 E(ANGL)=248.075 | | E(DIHE)=2830.503 E(IMPR)=56.952 E(VDW )=1886.163 E(ELEC)=-27754.613 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=80.048 | | 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= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21954.230 grad(E)=0.930 E(BOND)=698.454 E(ANGL)=248.081 | | E(DIHE)=2830.275 E(IMPR)=57.179 E(VDW )=1888.630 E(ELEC)=-27760.829 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=79.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21954.296 grad(E)=1.074 E(BOND)=698.708 E(ANGL)=248.184 | | E(DIHE)=2830.245 E(IMPR)=57.398 E(VDW )=1889.054 E(ELEC)=-27761.858 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=79.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21956.141 grad(E)=1.784 E(BOND)=699.841 E(ANGL)=247.910 | | E(DIHE)=2830.195 E(IMPR)=58.512 E(VDW )=1892.321 E(ELEC)=-27769.101 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=79.977 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21956.566 grad(E)=1.202 E(BOND)=699.334 E(ANGL)=247.878 | | E(DIHE)=2830.204 E(IMPR)=57.522 E(VDW )=1891.311 E(ELEC)=-27766.916 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=79.974 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21959.104 grad(E)=0.841 E(BOND)=699.976 E(ANGL)=247.645 | | E(DIHE)=2830.188 E(IMPR)=56.989 E(VDW )=1893.784 E(ELEC)=-27771.931 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=80.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21959.140 grad(E)=0.940 E(BOND)=700.138 E(ANGL)=247.665 | | E(DIHE)=2830.189 E(IMPR)=57.077 E(VDW )=1894.123 E(ELEC)=-27772.601 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=80.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21961.172 grad(E)=0.789 E(BOND)=700.627 E(ANGL)=247.640 | | E(DIHE)=2830.305 E(IMPR)=56.754 E(VDW )=1895.987 E(ELEC)=-27776.585 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=80.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21961.359 grad(E)=1.043 E(BOND)=700.999 E(ANGL)=247.729 | | E(DIHE)=2830.361 E(IMPR)=56.943 E(VDW )=1896.769 E(ELEC)=-27778.215 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=80.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21962.957 grad(E)=1.316 E(BOND)=702.677 E(ANGL)=247.631 | | E(DIHE)=2830.492 E(IMPR)=57.049 E(VDW )=1899.685 E(ELEC)=-27784.540 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=80.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21963.093 grad(E)=1.002 E(BOND)=702.225 E(ANGL)=247.601 | | E(DIHE)=2830.461 E(IMPR)=56.696 E(VDW )=1899.036 E(ELEC)=-27783.156 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=80.085 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21965.268 grad(E)=0.709 E(BOND)=703.336 E(ANGL)=246.915 | | E(DIHE)=2830.404 E(IMPR)=56.462 E(VDW )=1901.230 E(ELEC)=-27787.825 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=80.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21965.590 grad(E)=0.953 E(BOND)=704.217 E(ANGL)=246.691 | | E(DIHE)=2830.382 E(IMPR)=56.739 E(VDW )=1902.491 E(ELEC)=-27790.441 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=80.157 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21967.682 grad(E)=1.111 E(BOND)=704.627 E(ANGL)=245.729 | | E(DIHE)=2830.468 E(IMPR)=57.080 E(VDW )=1905.722 E(ELEC)=-27795.916 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=80.328 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21967.694 grad(E)=1.032 E(BOND)=704.565 E(ANGL)=245.776 | | E(DIHE)=2830.462 E(IMPR)=56.960 E(VDW )=1905.494 E(ELEC)=-27795.538 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=80.316 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21969.931 grad(E)=0.810 E(BOND)=703.832 E(ANGL)=245.162 | | E(DIHE)=2830.554 E(IMPR)=56.950 E(VDW )=1908.657 E(ELEC)=-27799.797 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=80.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21969.940 grad(E)=0.862 E(BOND)=703.820 E(ANGL)=245.144 | | E(DIHE)=2830.561 E(IMPR)=57.023 E(VDW )=1908.877 E(ELEC)=-27800.087 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=80.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21971.841 grad(E)=0.759 E(BOND)=702.646 E(ANGL)=244.919 | | E(DIHE)=2830.481 E(IMPR)=56.894 E(VDW )=1911.361 E(ELEC)=-27803.000 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=80.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21971.931 grad(E)=0.935 E(BOND)=702.447 E(ANGL)=244.925 | | E(DIHE)=2830.465 E(IMPR)=57.073 E(VDW )=1912.044 E(ELEC)=-27803.786 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=80.708 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21973.313 grad(E)=1.142 E(BOND)=702.069 E(ANGL)=245.102 | | E(DIHE)=2830.313 E(IMPR)=57.302 E(VDW )=1915.159 E(ELEC)=-27808.349 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=80.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21973.456 grad(E)=0.846 E(BOND)=702.062 E(ANGL)=244.990 | | E(DIHE)=2830.346 E(IMPR)=56.968 E(VDW )=1914.419 E(ELEC)=-27807.283 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=80.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21975.060 grad(E)=0.616 E(BOND)=702.015 E(ANGL)=245.152 | | E(DIHE)=2830.341 E(IMPR)=56.793 E(VDW )=1916.332 E(ELEC)=-27810.734 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=80.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21975.209 grad(E)=0.795 E(BOND)=702.132 E(ANGL)=245.311 | | E(DIHE)=2830.344 E(IMPR)=56.976 E(VDW )=1917.135 E(ELEC)=-27812.154 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=80.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21976.452 grad(E)=1.133 E(BOND)=701.845 E(ANGL)=245.685 | | E(DIHE)=2830.322 E(IMPR)=57.370 E(VDW )=1919.677 E(ELEC)=-27816.171 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=80.714 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21976.503 grad(E)=0.936 E(BOND)=701.843 E(ANGL)=245.588 | | E(DIHE)=2830.325 E(IMPR)=57.142 E(VDW )=1919.250 E(ELEC)=-27815.505 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=80.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21977.938 grad(E)=0.702 E(BOND)=701.636 E(ANGL)=245.692 | | E(DIHE)=2830.264 E(IMPR)=57.030 E(VDW )=1921.452 E(ELEC)=-27818.717 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=80.620 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21977.956 grad(E)=0.780 E(BOND)=701.645 E(ANGL)=245.726 | | E(DIHE)=2830.257 E(IMPR)=57.110 E(VDW )=1921.726 E(ELEC)=-27819.110 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=80.608 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21979.489 grad(E)=0.537 E(BOND)=701.660 E(ANGL)=245.396 | | E(DIHE)=2830.206 E(IMPR)=56.891 E(VDW )=1923.538 E(ELEC)=-27821.847 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=80.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21980.074 grad(E)=0.729 E(BOND)=702.076 E(ANGL)=245.282 | | E(DIHE)=2830.164 E(IMPR)=57.010 E(VDW )=1925.584 E(ELEC)=-27824.869 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=80.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21981.737 grad(E)=0.969 E(BOND)=703.541 E(ANGL)=245.535 | | E(DIHE)=2830.167 E(IMPR)=57.334 E(VDW )=1929.063 E(ELEC)=-27831.567 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=79.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21981.755 grad(E)=0.876 E(BOND)=703.358 E(ANGL)=245.479 | | E(DIHE)=2830.165 E(IMPR)=57.218 E(VDW )=1928.732 E(ELEC)=-27830.940 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=79.983 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21982.612 grad(E)=1.224 E(BOND)=704.813 E(ANGL)=246.201 | | E(DIHE)=2830.133 E(IMPR)=57.550 E(VDW )=1932.038 E(ELEC)=-27837.221 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=79.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21982.883 grad(E)=0.769 E(BOND)=704.241 E(ANGL)=245.900 | | E(DIHE)=2830.141 E(IMPR)=57.063 E(VDW )=1930.939 E(ELEC)=-27835.157 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=79.818 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21984.125 grad(E)=0.528 E(BOND)=704.468 E(ANGL)=246.015 | | E(DIHE)=2830.087 E(IMPR)=56.841 E(VDW )=1932.663 E(ELEC)=-27838.182 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=79.752 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21984.405 grad(E)=0.721 E(BOND)=704.827 E(ANGL)=246.216 | | E(DIHE)=2830.056 E(IMPR)=56.983 E(VDW )=1933.977 E(ELEC)=-27840.452 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=79.703 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21985.674 grad(E)=0.920 E(BOND)=705.038 E(ANGL)=246.046 | | E(DIHE)=2830.123 E(IMPR)=57.028 E(VDW )=1936.569 E(ELEC)=-27844.602 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=79.703 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21985.678 grad(E)=0.872 E(BOND)=705.012 E(ANGL)=246.045 | | E(DIHE)=2830.119 E(IMPR)=56.986 E(VDW )=1936.435 E(ELEC)=-27844.390 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=79.703 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21986.795 grad(E)=0.868 E(BOND)=705.292 E(ANGL)=245.919 | | E(DIHE)=2830.181 E(IMPR)=56.935 E(VDW )=1938.898 E(ELEC)=-27848.150 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=79.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21986.812 grad(E)=0.767 E(BOND)=705.238 E(ANGL)=245.916 | | E(DIHE)=2830.173 E(IMPR)=56.847 E(VDW )=1938.628 E(ELEC)=-27847.741 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=79.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21988.124 grad(E)=0.506 E(BOND)=705.242 E(ANGL)=245.913 | | E(DIHE)=2830.091 E(IMPR)=56.570 E(VDW )=1940.385 E(ELEC)=-27850.341 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=79.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21988.552 grad(E)=0.662 E(BOND)=705.536 E(ANGL)=246.092 | | E(DIHE)=2830.024 E(IMPR)=56.620 E(VDW )=1942.140 E(ELEC)=-27852.886 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=79.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21990.124 grad(E)=0.514 E(BOND)=704.958 E(ANGL)=246.540 | | E(DIHE)=2830.058 E(IMPR)=56.334 E(VDW )=1944.696 E(ELEC)=-27856.857 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=79.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21990.200 grad(E)=0.629 E(BOND)=704.931 E(ANGL)=246.741 | | E(DIHE)=2830.071 E(IMPR)=56.374 E(VDW )=1945.402 E(ELEC)=-27857.934 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=79.825 | | 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= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21991.316 grad(E)=1.038 E(BOND)=704.134 E(ANGL)=246.673 | | E(DIHE)=2829.870 E(IMPR)=56.802 E(VDW )=1948.453 E(ELEC)=-27861.566 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=79.976 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21991.389 grad(E)=0.822 E(BOND)=704.215 E(ANGL)=246.638 | | E(DIHE)=2829.907 E(IMPR)=56.562 E(VDW )=1947.840 E(ELEC)=-27860.846 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=79.946 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21992.228 grad(E)=0.909 E(BOND)=703.796 E(ANGL)=246.466 | | E(DIHE)=2829.784 E(IMPR)=56.729 E(VDW )=1950.303 E(ELEC)=-27863.662 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=80.063 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21992.308 grad(E)=0.676 E(BOND)=703.844 E(ANGL)=246.473 | | E(DIHE)=2829.811 E(IMPR)=56.509 E(VDW )=1949.739 E(ELEC)=-27863.023 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=80.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21993.257 grad(E)=0.487 E(BOND)=703.557 E(ANGL)=246.264 | | E(DIHE)=2829.847 E(IMPR)=56.377 E(VDW )=1950.999 E(ELEC)=-27864.705 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=80.080 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-21993.623 grad(E)=0.701 E(BOND)=703.446 E(ANGL)=246.165 | | E(DIHE)=2829.895 E(IMPR)=56.532 E(VDW )=1952.423 E(ELEC)=-27866.578 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=80.131 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21994.449 grad(E)=1.080 E(BOND)=703.551 E(ANGL)=246.195 | | E(DIHE)=2830.044 E(IMPR)=56.754 E(VDW )=1955.129 E(ELEC)=-27870.874 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=80.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21994.581 grad(E)=0.764 E(BOND)=703.456 E(ANGL)=246.143 | | E(DIHE)=2830.000 E(IMPR)=56.463 E(VDW )=1954.390 E(ELEC)=-27869.713 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=80.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21995.736 grad(E)=0.559 E(BOND)=703.825 E(ANGL)=246.169 | | E(DIHE)=2830.072 E(IMPR)=56.214 E(VDW )=1956.282 E(ELEC)=-27873.121 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=80.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21995.787 grad(E)=0.676 E(BOND)=703.983 E(ANGL)=246.215 | | E(DIHE)=2830.094 E(IMPR)=56.280 E(VDW )=1956.774 E(ELEC)=-27873.996 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=80.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21996.982 grad(E)=0.530 E(BOND)=704.524 E(ANGL)=245.941 | | E(DIHE)=2830.087 E(IMPR)=56.155 E(VDW )=1958.565 E(ELEC)=-27877.102 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=80.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21997.078 grad(E)=0.683 E(BOND)=704.821 E(ANGL)=245.900 | | E(DIHE)=2830.091 E(IMPR)=56.281 E(VDW )=1959.246 E(ELEC)=-27878.264 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=80.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21997.904 grad(E)=1.007 E(BOND)=705.454 E(ANGL)=245.276 | | E(DIHE)=2830.194 E(IMPR)=56.839 E(VDW )=1961.672 E(ELEC)=-27882.162 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=80.486 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21998.027 grad(E)=0.718 E(BOND)=705.216 E(ANGL)=245.395 | | E(DIHE)=2830.165 E(IMPR)=56.480 E(VDW )=1961.022 E(ELEC)=-27881.131 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=80.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21999.095 grad(E)=0.581 E(BOND)=705.665 E(ANGL)=244.925 | | E(DIHE)=2830.203 E(IMPR)=56.580 E(VDW )=1962.746 E(ELEC)=-27884.062 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=80.505 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21999.112 grad(E)=0.656 E(BOND)=705.764 E(ANGL)=244.879 | | E(DIHE)=2830.210 E(IMPR)=56.668 E(VDW )=1962.996 E(ELEC)=-27884.481 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=80.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22000.101 grad(E)=0.690 E(BOND)=706.370 E(ANGL)=244.754 | | E(DIHE)=2830.110 E(IMPR)=56.810 E(VDW )=1964.580 E(ELEC)=-27887.591 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=80.524 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22000.109 grad(E)=0.756 E(BOND)=706.451 E(ANGL)=244.754 | | E(DIHE)=2830.101 E(IMPR)=56.877 E(VDW )=1964.740 E(ELEC)=-27887.902 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=80.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22001.142 grad(E)=0.662 E(BOND)=707.174 E(ANGL)=244.825 | | E(DIHE)=2830.004 E(IMPR)=56.743 E(VDW )=1966.501 E(ELEC)=-27891.260 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=80.503 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-22001.143 grad(E)=0.686 E(BOND)=707.210 E(ANGL)=244.833 | | E(DIHE)=2830.000 E(IMPR)=56.760 E(VDW )=1966.568 E(ELEC)=-27891.387 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=80.503 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22002.177 grad(E)=0.625 E(BOND)=707.216 E(ANGL)=244.666 | | E(DIHE)=2830.043 E(IMPR)=56.506 E(VDW )=1968.090 E(ELEC)=-27893.514 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=80.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22002.226 grad(E)=0.773 E(BOND)=707.271 E(ANGL)=244.654 | | E(DIHE)=2830.057 E(IMPR)=56.568 E(VDW )=1968.508 E(ELEC)=-27894.089 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=80.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22003.211 grad(E)=0.682 E(BOND)=706.833 E(ANGL)=244.412 | | E(DIHE)=2830.159 E(IMPR)=56.174 E(VDW )=1970.494 E(ELEC)=-27895.967 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=80.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22003.219 grad(E)=0.622 E(BOND)=706.851 E(ANGL)=244.420 | | E(DIHE)=2830.150 E(IMPR)=56.152 E(VDW )=1970.328 E(ELEC)=-27895.813 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=80.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22004.141 grad(E)=0.419 E(BOND)=706.211 E(ANGL)=244.248 | | E(DIHE)=2830.118 E(IMPR)=55.977 E(VDW )=1971.527 E(ELEC)=-27896.774 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=80.163 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-22004.353 grad(E)=0.565 E(BOND)=705.886 E(ANGL)=244.209 | | E(DIHE)=2830.100 E(IMPR)=56.042 E(VDW )=1972.453 E(ELEC)=-27897.500 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=80.080 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-22005.419 grad(E)=0.520 E(BOND)=705.637 E(ANGL)=244.479 | | E(DIHE)=2830.014 E(IMPR)=55.974 E(VDW )=1974.187 E(ELEC)=-27900.055 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=79.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22005.440 grad(E)=0.597 E(BOND)=705.645 E(ANGL)=244.552 | | E(DIHE)=2830.002 E(IMPR)=56.029 E(VDW )=1974.471 E(ELEC)=-27900.466 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=79.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22006.024 grad(E)=1.103 E(BOND)=705.874 E(ANGL)=244.961 | | E(DIHE)=2829.985 E(IMPR)=56.451 E(VDW )=1976.526 E(ELEC)=-27904.070 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=79.840 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-22006.183 grad(E)=0.730 E(BOND)=705.736 E(ANGL)=244.792 | | E(DIHE)=2829.988 E(IMPR)=56.093 E(VDW )=1975.870 E(ELEC)=-27902.933 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=79.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22007.067 grad(E)=0.483 E(BOND)=705.950 E(ANGL)=244.954 | | E(DIHE)=2829.950 E(IMPR)=55.987 E(VDW )=1977.220 E(ELEC)=-27905.336 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=79.819 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22007.099 grad(E)=0.570 E(BOND)=706.044 E(ANGL)=245.018 | | E(DIHE)=2829.943 E(IMPR)=56.057 E(VDW )=1977.538 E(ELEC)=-27905.893 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=79.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22007.899 grad(E)=0.452 E(BOND)=706.013 E(ANGL)=244.944 | | E(DIHE)=2829.859 E(IMPR)=55.987 E(VDW )=1978.433 E(ELEC)=-27907.254 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=79.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22008.081 grad(E)=0.667 E(BOND)=706.124 E(ANGL)=244.966 | | E(DIHE)=2829.799 E(IMPR)=56.114 E(VDW )=1979.121 E(ELEC)=-27908.278 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=79.767 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22008.574 grad(E)=0.966 E(BOND)=706.521 E(ANGL)=244.816 | | E(DIHE)=2829.814 E(IMPR)=56.209 E(VDW )=1980.652 E(ELEC)=-27910.624 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=79.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22008.736 grad(E)=0.605 E(BOND)=706.336 E(ANGL)=244.833 | | E(DIHE)=2829.808 E(IMPR)=55.948 E(VDW )=1980.138 E(ELEC)=-27909.847 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=79.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22009.510 grad(E)=0.398 E(BOND)=706.602 E(ANGL)=244.583 | | E(DIHE)=2829.900 E(IMPR)=55.766 E(VDW )=1980.946 E(ELEC)=-27911.369 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=79.763 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22009.691 grad(E)=0.528 E(BOND)=706.939 E(ANGL)=244.474 | | E(DIHE)=2829.978 E(IMPR)=55.791 E(VDW )=1981.579 E(ELEC)=-27912.538 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=79.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22010.595 grad(E)=0.439 E(BOND)=707.622 E(ANGL)=244.442 | | E(DIHE)=2829.939 E(IMPR)=55.877 E(VDW )=1982.559 E(ELEC)=-27915.026 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=79.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22010.653 grad(E)=0.555 E(BOND)=707.922 E(ANGL)=244.479 | | E(DIHE)=2829.931 E(IMPR)=55.999 E(VDW )=1982.883 E(ELEC)=-27915.831 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=79.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-22011.257 grad(E)=0.933 E(BOND)=708.520 E(ANGL)=244.448 | | E(DIHE)=2829.801 E(IMPR)=56.315 E(VDW )=1984.061 E(ELEC)=-27918.392 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=79.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22011.354 grad(E)=0.663 E(BOND)=708.301 E(ANGL)=244.422 | | E(DIHE)=2829.834 E(IMPR)=56.073 E(VDW )=1983.738 E(ELEC)=-27917.700 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=79.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22012.081 grad(E)=0.526 E(BOND)=708.336 E(ANGL)=244.314 | | E(DIHE)=2829.769 E(IMPR)=55.896 E(VDW )=1984.583 E(ELEC)=-27919.048 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=79.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22012.082 grad(E)=0.545 E(BOND)=708.343 E(ANGL)=244.313 | | E(DIHE)=2829.767 E(IMPR)=55.905 E(VDW )=1984.615 E(ELEC)=-27919.098 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=79.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22012.732 grad(E)=0.452 E(BOND)=708.010 E(ANGL)=244.195 | | E(DIHE)=2829.713 E(IMPR)=55.825 E(VDW )=1985.173 E(ELEC)=-27919.762 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=79.788 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22012.805 grad(E)=0.611 E(BOND)=707.912 E(ANGL)=244.175 | | E(DIHE)=2829.691 E(IMPR)=55.911 E(VDW )=1985.438 E(ELEC)=-27920.069 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=79.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22013.396 grad(E)=0.663 E(BOND)=707.517 E(ANGL)=244.400 | | E(DIHE)=2829.586 E(IMPR)=55.985 E(VDW )=1986.192 E(ELEC)=-27921.143 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=79.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22013.416 grad(E)=0.552 E(BOND)=707.556 E(ANGL)=244.350 | | E(DIHE)=2829.601 E(IMPR)=55.903 E(VDW )=1986.074 E(ELEC)=-27920.978 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=79.779 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22014.088 grad(E)=0.383 E(BOND)=707.204 E(ANGL)=244.690 | | E(DIHE)=2829.560 E(IMPR)=55.831 E(VDW )=1986.544 E(ELEC)=-27921.872 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=79.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22014.184 grad(E)=0.509 E(BOND)=707.089 E(ANGL)=244.927 | | E(DIHE)=2829.543 E(IMPR)=55.912 E(VDW )=1986.808 E(ELEC)=-27922.361 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=79.792 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22014.879 grad(E)=0.520 E(BOND)=706.678 E(ANGL)=244.902 | | E(DIHE)=2829.594 E(IMPR)=56.012 E(VDW )=1987.386 E(ELEC)=-27923.385 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=79.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22014.881 grad(E)=0.554 E(BOND)=706.662 E(ANGL)=244.907 | | E(DIHE)=2829.598 E(IMPR)=56.041 E(VDW )=1987.425 E(ELEC)=-27923.452 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=79.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22015.417 grad(E)=0.641 E(BOND)=706.394 E(ANGL)=244.482 | | E(DIHE)=2829.655 E(IMPR)=56.188 E(VDW )=1987.977 E(ELEC)=-27924.147 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=79.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22015.448 grad(E)=0.510 E(BOND)=706.416 E(ANGL)=244.545 | | E(DIHE)=2829.643 E(IMPR)=56.081 E(VDW )=1987.872 E(ELEC)=-27924.017 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=79.818 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22016.069 grad(E)=0.426 E(BOND)=706.221 E(ANGL)=244.195 | | E(DIHE)=2829.600 E(IMPR)=56.094 E(VDW )=1988.242 E(ELEC)=-27924.405 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=79.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22016.131 grad(E)=0.568 E(BOND)=706.194 E(ANGL)=244.078 | | E(DIHE)=2829.583 E(IMPR)=56.204 E(VDW )=1988.405 E(ELEC)=-27924.570 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=79.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22016.635 grad(E)=0.700 E(BOND)=706.291 E(ANGL)=244.006 | | E(DIHE)=2829.552 E(IMPR)=56.284 E(VDW )=1988.901 E(ELEC)=-27925.553 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=79.819 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22016.673 grad(E)=0.542 E(BOND)=706.246 E(ANGL)=244.006 | | E(DIHE)=2829.557 E(IMPR)=56.172 E(VDW )=1988.795 E(ELEC)=-27925.349 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=79.819 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22017.312 grad(E)=0.389 E(BOND)=706.491 E(ANGL)=244.146 | | E(DIHE)=2829.526 E(IMPR)=55.956 E(VDW )=1989.128 E(ELEC)=-27926.453 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=79.819 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22017.376 grad(E)=0.506 E(BOND)=706.659 E(ANGL)=244.244 | | E(DIHE)=2829.515 E(IMPR)=55.963 E(VDW )=1989.275 E(ELEC)=-27926.925 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=79.819 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-22017.789 grad(E)=0.756 E(BOND)=707.207 E(ANGL)=244.241 | | E(DIHE)=2829.398 E(IMPR)=56.128 E(VDW )=1989.665 E(ELEC)=-27928.464 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.839 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22017.838 grad(E)=0.557 E(BOND)=707.047 E(ANGL)=244.226 | | E(DIHE)=2829.426 E(IMPR)=55.985 E(VDW )=1989.567 E(ELEC)=-27928.088 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=79.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22018.418 grad(E)=0.362 E(BOND)=707.414 E(ANGL)=244.087 | | E(DIHE)=2829.347 E(IMPR)=55.921 E(VDW )=1989.860 E(ELEC)=-27929.153 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=79.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22018.459 grad(E)=0.448 E(BOND)=707.584 E(ANGL)=244.067 | | E(DIHE)=2829.321 E(IMPR)=55.978 E(VDW )=1989.964 E(ELEC)=-27929.518 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=79.872 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22019.031 grad(E)=0.307 E(BOND)=707.585 E(ANGL)=243.888 | | E(DIHE)=2829.334 E(IMPR)=55.968 E(VDW )=1990.223 E(ELEC)=-27930.093 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=79.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-22019.156 grad(E)=0.418 E(BOND)=707.698 E(ANGL)=243.819 | | E(DIHE)=2829.346 E(IMPR)=56.056 E(VDW )=1990.420 E(ELEC)=-27930.513 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=79.921 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-22019.776 grad(E)=0.445 E(BOND)=707.729 E(ANGL)=243.567 | | E(DIHE)=2829.356 E(IMPR)=56.189 E(VDW )=1990.935 E(ELEC)=-27931.665 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=79.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22019.776 grad(E)=0.454 E(BOND)=707.735 E(ANGL)=243.564 | | E(DIHE)=2829.357 E(IMPR)=56.197 E(VDW )=1990.947 E(ELEC)=-27931.691 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=79.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22020.111 grad(E)=0.822 E(BOND)=707.789 E(ANGL)=243.580 | | E(DIHE)=2829.360 E(IMPR)=56.423 E(VDW )=1991.471 E(ELEC)=-27932.898 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=79.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22020.201 grad(E)=0.545 E(BOND)=707.736 E(ANGL)=243.552 | | E(DIHE)=2829.358 E(IMPR)=56.223 E(VDW )=1991.303 E(ELEC)=-27932.519 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=79.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22020.697 grad(E)=0.374 E(BOND)=707.666 E(ANGL)=243.645 | | E(DIHE)=2829.337 E(IMPR)=56.117 E(VDW )=1991.619 E(ELEC)=-27933.181 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=79.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.712 grad(E)=0.436 E(BOND)=707.673 E(ANGL)=243.678 | | E(DIHE)=2829.333 E(IMPR)=56.143 E(VDW )=1991.685 E(ELEC)=-27933.315 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.173 grad(E)=0.347 E(BOND)=707.333 E(ANGL)=243.701 | | E(DIHE)=2829.306 E(IMPR)=56.064 E(VDW )=1991.885 E(ELEC)=-27933.464 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=79.832 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22021.264 grad(E)=0.502 E(BOND)=707.163 E(ANGL)=243.754 | | E(DIHE)=2829.292 E(IMPR)=56.120 E(VDW )=1992.025 E(ELEC)=-27933.563 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=79.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.607 grad(E)=0.680 E(BOND)=706.815 E(ANGL)=243.806 | | E(DIHE)=2829.262 E(IMPR)=56.127 E(VDW )=1992.301 E(ELEC)=-27933.853 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=79.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22021.665 grad(E)=0.474 E(BOND)=706.882 E(ANGL)=243.775 | | E(DIHE)=2829.269 E(IMPR)=56.025 E(VDW )=1992.223 E(ELEC)=-27933.775 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=79.780 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.127 grad(E)=0.322 E(BOND)=706.864 E(ANGL)=243.812 | | E(DIHE)=2829.205 E(IMPR)=55.879 E(VDW )=1992.334 E(ELEC)=-27934.233 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=79.762 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22022.169 grad(E)=0.410 E(BOND)=706.898 E(ANGL)=243.851 | | E(DIHE)=2829.181 E(IMPR)=55.891 E(VDW )=1992.382 E(ELEC)=-27934.419 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=79.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.681 grad(E)=0.307 E(BOND)=707.141 E(ANGL)=243.999 | | E(DIHE)=2829.060 E(IMPR)=55.824 E(VDW )=1992.487 E(ELEC)=-27935.207 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=79.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22022.755 grad(E)=0.419 E(BOND)=707.349 E(ANGL)=244.124 | | E(DIHE)=2828.996 E(IMPR)=55.862 E(VDW )=1992.550 E(ELEC)=-27935.640 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=79.741 | | 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= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-22023.018 grad(E)=0.780 E(BOND)=707.470 E(ANGL)=244.220 | | E(DIHE)=2828.873 E(IMPR)=56.191 E(VDW )=1992.780 E(ELEC)=-27936.499 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=79.763 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22023.133 grad(E)=0.480 E(BOND)=707.386 E(ANGL)=244.161 | | E(DIHE)=2828.915 E(IMPR)=55.939 E(VDW )=1992.695 E(ELEC)=-27936.196 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=79.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.571 grad(E)=0.350 E(BOND)=707.384 E(ANGL)=244.070 | | E(DIHE)=2828.870 E(IMPR)=55.946 E(VDW )=1992.853 E(ELEC)=-27936.672 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=79.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.583 grad(E)=0.407 E(BOND)=707.404 E(ANGL)=244.065 | | E(DIHE)=2828.862 E(IMPR)=55.983 E(VDW )=1992.884 E(ELEC)=-27936.762 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=79.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.971 grad(E)=0.404 E(BOND)=707.507 E(ANGL)=243.964 | | E(DIHE)=2828.781 E(IMPR)=56.016 E(VDW )=1993.008 E(ELEC)=-27937.280 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=79.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.987 grad(E)=0.496 E(BOND)=707.551 E(ANGL)=243.949 | | E(DIHE)=2828.761 E(IMPR)=56.074 E(VDW )=1993.042 E(ELEC)=-27937.412 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=79.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22024.386 grad(E)=0.428 E(BOND)=707.843 E(ANGL)=244.035 | | E(DIHE)=2828.629 E(IMPR)=56.042 E(VDW )=1993.208 E(ELEC)=-27938.207 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=79.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22024.386 grad(E)=0.422 E(BOND)=707.838 E(ANGL)=244.033 | | E(DIHE)=2828.631 E(IMPR)=56.039 E(VDW )=1993.206 E(ELEC)=-27938.196 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=79.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22024.771 grad(E)=0.325 E(BOND)=707.933 E(ANGL)=244.236 | | E(DIHE)=2828.563 E(IMPR)=55.971 E(VDW )=1993.389 E(ELEC)=-27938.866 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=79.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22024.816 grad(E)=0.437 E(BOND)=708.013 E(ANGL)=244.356 | | E(DIHE)=2828.532 E(IMPR)=56.015 E(VDW )=1993.480 E(ELEC)=-27939.186 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=79.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-22025.175 grad(E)=0.471 E(BOND)=707.883 E(ANGL)=244.538 | | E(DIHE)=2828.523 E(IMPR)=56.042 E(VDW )=1993.825 E(ELEC)=-27939.908 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=79.769 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22025.185 grad(E)=0.400 E(BOND)=707.888 E(ANGL)=244.503 | | E(DIHE)=2828.524 E(IMPR)=56.004 E(VDW )=1993.776 E(ELEC)=-27939.807 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=79.771 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22025.579 grad(E)=0.288 E(BOND)=707.620 E(ANGL)=244.335 | | E(DIHE)=2828.538 E(IMPR)=55.919 E(VDW )=1993.988 E(ELEC)=-27939.941 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=79.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22025.610 grad(E)=0.365 E(BOND)=707.554 E(ANGL)=244.294 | | E(DIHE)=2828.545 E(IMPR)=55.944 E(VDW )=1994.068 E(ELEC)=-27939.988 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=79.775 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-22026.033 grad(E)=0.356 E(BOND)=707.275 E(ANGL)=244.106 | | E(DIHE)=2828.427 E(IMPR)=55.892 E(VDW )=1994.228 E(ELEC)=-27939.938 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=79.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22026.050 grad(E)=0.435 E(BOND)=707.234 E(ANGL)=244.077 | | E(DIHE)=2828.400 E(IMPR)=55.915 E(VDW )=1994.269 E(ELEC)=-27939.924 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=79.779 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22026.242 grad(E)=0.687 E(BOND)=707.053 E(ANGL)=244.073 | | E(DIHE)=2828.380 E(IMPR)=55.947 E(VDW )=1994.435 E(ELEC)=-27940.112 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-22026.331 grad(E)=0.411 E(BOND)=707.095 E(ANGL)=244.059 | | E(DIHE)=2828.387 E(IMPR)=55.822 E(VDW )=1994.374 E(ELEC)=-27940.046 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.955 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.235 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.424 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.254 E(NOE)= 3.221 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.373 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.335 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.255 E(NOE)= 3.240 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($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= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.703 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.908 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.879 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.147 E(NOE)= 1.073 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.985 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.955 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.151 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.567 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.891 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.131 E(NOE)= 0.855 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.394 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.254 E(NOE)= 3.235 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.844 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.144 E(NOE)= 1.044 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.559 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.691 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.889 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.424 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.254 E(NOE)= 3.221 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.688 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.139 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.373 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.830 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.130 E(NOE)= 0.847 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.576 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.667 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.484 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.124 E(NOE)= 0.774 ========== 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)= 0.762 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.654 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.340 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.130 E(NOE)= 0.842 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.409 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.169 E(NOE)= 1.424 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.571 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.151 E(NOE)= 1.140 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.776 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.221 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.141 E(NOE)= 0.999 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.335 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.255 E(NOE)= 3.240 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 867 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HG R= 4.308 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.303 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.163 E(NOE)= 1.333 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.785 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.685 E(NOE)= 23.490 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.279 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.179 E(NOE)= 1.610 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(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 $RMS_NOE set to 0.329686E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.610 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.610334 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.407 1.458 -0.051 0.638 250.000 ( 17 C | 18 N ) 1.268 1.329 -0.061 0.934 250.000 ( 21 N | 21 CA ) 1.404 1.458 -0.054 0.718 250.000 ( 39 C | 40 N ) 1.264 1.329 -0.065 1.067 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.683 250.000 ( 99 CA | 99 C ) 1.467 1.525 -0.058 0.854 250.000 ( 123 N | 123 CA ) 1.400 1.458 -0.058 0.834 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188422E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 HA ) 102.713 108.051 -5.338 0.434 50.000 ( 6 HA | 6 CA | 6 C ) 103.817 108.991 -5.175 0.408 50.000 ( 7 N | 7 CA | 7 C ) 104.743 111.140 -6.397 3.116 250.000 ( 21 HB2 | 21 CB | 21 SG ) 113.100 107.919 5.181 0.409 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.658 109.283 -5.626 0.482 50.000 ( 31 HN | 31 N | 31 CA ) 113.811 119.237 -5.426 0.448 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.761 109.283 -5.523 0.465 50.000 ( 30 C | 31 N | 31 HN ) 125.400 119.249 6.151 0.576 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.349 108.693 5.656 0.487 50.000 ( 40 N | 40 CA | 40 HA ) 101.828 108.051 -6.223 0.590 50.000 ( 40 N | 40 CA | 40 C ) 105.971 111.140 -5.168 2.034 250.000 ( 40 HA | 40 CA | 40 C ) 114.021 108.991 5.030 0.385 50.000 ( 46 CA | 46 CB | 46 HB ) 102.188 108.278 -6.090 0.565 50.000 ( 63 CB | 63 CG | 63 HG ) 103.188 109.249 -6.061 0.560 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.513 109.469 6.044 0.556 50.000 ( 100 N | 100 CA | 100 HA ) 99.809 108.051 -8.242 1.035 50.000 ( 100 HA | 100 CA | 100 C ) 115.981 108.991 6.990 0.744 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.755 109.283 -6.528 0.649 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.954 109.283 -7.329 0.818 50.000 ( 123 HN | 123 N | 123 CA ) 111.532 119.237 -7.705 0.904 50.000 ( 122 C | 123 N | 123 HN ) 125.976 119.249 6.727 0.689 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.064 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06447 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 169.907 180.000 10.093 3.103 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.638 180.000 -5.362 0.876 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 174.470 180.000 5.530 0.931 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.550 180.000 -7.450 1.691 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.694 180.000 5.306 0.858 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.505 180.000 -5.495 0.920 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.926 180.000 -5.074 0.784 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.158 180.000 -7.842 1.873 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.854 180.000 5.146 0.807 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.717 180.000 -7.283 1.616 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.136 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.13613 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6013 SELRPN: 1960 atoms have been selected out of 6013 SELRPN: 1960 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12159 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22193.048 grad(E)=2.565 E(BOND)=707.095 E(ANGL)=131.135 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1994.374 E(ELEC)=-27940.046 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4200 ----------------------- | Etotal =-2288.869 grad(E)=92.864 E(BOND)=9076.129 E(ANGL)=11653.955 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=2533.754 E(ELEC)=-28467.102 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-22193.173 grad(E)=2.570 E(BOND)=707.932 E(ANGL)=131.700 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1994.253 E(ELEC)=-27941.453 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22193.383 grad(E)=2.567 E(BOND)=707.946 E(ANGL)=131.449 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1994.025 E(ELEC)=-27941.198 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-22193.567 grad(E)=2.575 E(BOND)=708.126 E(ANGL)=130.998 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1993.560 E(ELEC)=-27940.646 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22194.177 grad(E)=2.568 E(BOND)=708.228 E(ANGL)=130.913 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1992.835 E(ELEC)=-27940.547 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-22194.439 grad(E)=2.570 E(BOND)=708.643 E(ANGL)=130.869 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1992.060 E(ELEC)=-27940.407 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 0.0014 ----------------------- | Etotal =-22194.093 grad(E)=2.642 E(BOND)=708.936 E(ANGL)=133.194 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1991.266 E(ELEC)=-27941.883 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-22194.612 grad(E)=2.570 E(BOND)=708.662 E(ANGL)=131.522 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1991.757 E(ELEC)=-27940.948 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22194.830 grad(E)=2.565 E(BOND)=707.253 E(ANGL)=131.265 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1991.454 E(ELEC)=-27939.196 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.845 grad(E)=2.565 E(BOND)=706.800 E(ANGL)=131.192 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1991.351 E(ELEC)=-27938.584 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22194.997 grad(E)=2.565 E(BOND)=706.769 E(ANGL)=131.214 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1991.173 E(ELEC)=-27938.548 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 13 ------ stepsize= 0.0055 ----------------------- | Etotal =-22195.608 grad(E)=2.584 E(BOND)=706.874 E(ANGL)=131.529 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1989.774 E(ELEC)=-27938.179 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-22195.663 grad(E)=2.615 E(BOND)=706.902 E(ANGL)=131.415 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1988.700 E(ELEC)=-27937.074 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 15 ------ stepsize= -0.0004 ----------------------- | Etotal =-22196.003 grad(E)=2.571 E(BOND)=706.793 E(ANGL)=131.250 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1989.182 E(ELEC)=-27937.623 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22196.209 grad(E)=2.564 E(BOND)=706.933 E(ANGL)=131.121 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1988.917 E(ELEC)=-27937.574 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22196.217 grad(E)=2.564 E(BOND)=706.996 E(ANGL)=131.098 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1988.856 E(ELEC)=-27937.561 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22196.295 grad(E)=2.564 E(BOND)=707.340 E(ANGL)=131.224 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1988.729 E(ELEC)=-27937.982 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 19 ------ stepsize= 0.0042 ----------------------- | Etotal =-22196.611 grad(E)=2.587 E(BOND)=710.424 E(ANGL)=132.484 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1987.668 E(ELEC)=-27941.582 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-22197.150 grad(E)=2.568 E(BOND)=710.633 E(ANGL)=131.470 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1986.292 E(ELEC)=-27939.940 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22197.235 grad(E)=2.569 E(BOND)=710.837 E(ANGL)=130.980 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1985.526 E(ELEC)=-27938.973 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22197.456 grad(E)=2.565 E(BOND)=708.843 E(ANGL)=130.654 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1984.873 E(ELEC)=-27936.221 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.465 grad(E)=2.566 E(BOND)=708.359 E(ANGL)=130.579 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1984.706 E(ELEC)=-27935.503 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-22197.607 grad(E)=2.565 E(BOND)=707.330 E(ANGL)=131.722 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1984.280 E(ELEC)=-27935.333 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22197.612 grad(E)=2.566 E(BOND)=707.110 E(ANGL)=131.993 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1984.183 E(ELEC)=-27935.294 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-22197.711 grad(E)=2.572 E(BOND)=702.869 E(ANGL)=130.342 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1983.491 E(ELEC)=-27928.808 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22197.723 grad(E)=2.567 E(BOND)=703.891 E(ANGL)=130.725 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1983.659 E(ELEC)=-27930.392 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22197.909 grad(E)=2.566 E(BOND)=703.985 E(ANGL)=130.938 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1983.245 E(ELEC)=-27930.471 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-22198.068 grad(E)=2.572 E(BOND)=704.335 E(ANGL)=131.438 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1982.389 E(ELEC)=-27930.625 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-22198.560 grad(E)=2.565 E(BOND)=706.121 E(ANGL)=131.645 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1981.350 E(ELEC)=-27932.071 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-22198.667 grad(E)=2.566 E(BOND)=707.586 E(ANGL)=131.831 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1980.624 E(ELEC)=-27933.103 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 32 ------ stepsize= 0.0013 ----------------------- | Etotal =-22198.181 grad(E)=2.633 E(BOND)=703.386 E(ANGL)=127.913 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1979.797 E(ELEC)=-27923.672 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22198.718 grad(E)=2.564 E(BOND)=706.571 E(ANGL)=130.775 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1980.427 E(ELEC)=-27930.885 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22198.769 grad(E)=2.564 E(BOND)=706.669 E(ANGL)=130.767 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1980.307 E(ELEC)=-27930.907 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 35 ------ stepsize= 0.0028 ----------------------- | Etotal =-22199.120 grad(E)=2.565 E(BOND)=707.623 E(ANGL)=130.710 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1979.242 E(ELEC)=-27931.091 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 36 ------ stepsize= 0.0035 ----------------------- | Etotal =-22199.281 grad(E)=2.572 E(BOND)=709.026 E(ANGL)=130.672 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1977.922 E(ELEC)=-27931.297 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-22199.248 grad(E)=2.606 E(BOND)=710.037 E(ANGL)=132.666 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1975.977 E(ELEC)=-27932.322 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22199.555 grad(E)=2.570 E(BOND)=709.383 E(ANGL)=131.518 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1976.958 E(ELEC)=-27931.809 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-22199.648 grad(E)=2.571 E(BOND)=706.612 E(ANGL)=130.660 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1976.115 E(ELEC)=-27927.430 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-22199.693 grad(E)=2.565 E(BOND)=707.579 E(ANGL)=130.936 | | E(DIHE)=2828.387 E(IMPR)=2.029 E(VDW )=1976.419 E(ELEC)=-27929.021 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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 | ------------------------------------------------------------------------------- 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 6013 X-PLOR> vector do (refx=x) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 805032 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 =-24462.402 grad(E)=2.367 E(BOND)=707.579 E(ANGL)=130.936 | | E(DIHE)=565.677 E(IMPR)=2.029 E(VDW )=1976.419 E(ELEC)=-27929.021 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=79.781 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24471.623 grad(E)=2.033 E(BOND)=703.896 E(ANGL)=131.454 | | E(DIHE)=565.869 E(IMPR)=2.128 E(VDW )=1974.931 E(ELEC)=-27932.587 | | E(HARM)=0.009 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=79.481 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24494.922 grad(E)=2.400 E(BOND)=699.634 E(ANGL)=140.558 | | E(DIHE)=567.067 E(IMPR)=2.883 E(VDW )=1967.336 E(ELEC)=-27951.850 | | E(HARM)=0.387 E(CDIH)=1.168 E(NCS )=0.000 E(NOE )=77.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24527.138 grad(E)=1.913 E(BOND)=692.165 E(ANGL)=158.202 | | E(DIHE)=567.203 E(IMPR)=5.071 E(VDW )=1958.393 E(ELEC)=-27983.389 | | E(HARM)=1.721 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=71.917 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24527.139 grad(E)=1.927 E(BOND)=692.266 E(ANGL)=158.365 | | E(DIHE)=567.205 E(IMPR)=5.090 E(VDW )=1958.339 E(ELEC)=-27983.601 | | E(HARM)=1.734 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=71.879 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24554.777 grad(E)=1.562 E(BOND)=688.105 E(ANGL)=164.056 | | E(DIHE)=567.902 E(IMPR)=7.942 E(VDW )=1947.477 E(ELEC)=-28002.954 | | E(HARM)=3.331 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=67.855 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24558.974 grad(E)=2.137 E(BOND)=691.952 E(ANGL)=170.061 | | E(DIHE)=568.402 E(IMPR)=10.017 E(VDW )=1941.797 E(ELEC)=-28014.107 | | E(HARM)=4.641 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=65.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24569.434 grad(E)=2.746 E(BOND)=701.413 E(ANGL)=178.346 | | E(DIHE)=569.393 E(IMPR)=16.468 E(VDW )=1925.061 E(ELEC)=-28038.535 | | E(HARM)=9.053 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=62.338 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24577.975 grad(E)=1.502 E(BOND)=688.864 E(ANGL)=173.197 | | E(DIHE)=568.951 E(IMPR)=13.653 E(VDW )=1931.360 E(ELEC)=-28028.821 | | E(HARM)=7.020 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=63.606 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24591.236 grad(E)=1.138 E(BOND)=688.930 E(ANGL)=170.816 | | E(DIHE)=568.888 E(IMPR)=15.076 E(VDW )=1927.413 E(ELEC)=-28035.381 | | E(HARM)=8.043 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=62.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24593.744 grad(E)=1.534 E(BOND)=692.303 E(ANGL)=170.574 | | E(DIHE)=568.862 E(IMPR)=16.103 E(VDW )=1924.970 E(ELEC)=-28039.687 | | E(HARM)=8.847 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=62.542 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24603.754 grad(E)=1.787 E(BOND)=694.182 E(ANGL)=171.716 | | E(DIHE)=569.246 E(IMPR)=18.845 E(VDW )=1921.617 E(ELEC)=-28053.702 | | E(HARM)=11.305 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=61.218 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24605.229 grad(E)=1.255 E(BOND)=690.822 E(ANGL)=170.582 | | E(DIHE)=569.133 E(IMPR)=18.072 E(VDW )=1922.420 E(ELEC)=-28049.979 | | E(HARM)=10.572 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=61.540 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24615.850 grad(E)=0.973 E(BOND)=687.616 E(ANGL)=172.088 | | E(DIHE)=569.158 E(IMPR)=19.468 E(VDW )=1922.054 E(ELEC)=-28060.687 | | E(HARM)=12.074 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=60.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24617.818 grad(E)=1.373 E(BOND)=688.784 E(ANGL)=174.173 | | E(DIHE)=569.192 E(IMPR)=20.445 E(VDW )=1921.971 E(ELEC)=-28067.703 | | E(HARM)=13.202 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=60.672 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24626.985 grad(E)=1.565 E(BOND)=687.599 E(ANGL)=176.149 | | E(DIHE)=569.636 E(IMPR)=23.032 E(VDW )=1922.383 E(ELEC)=-28084.605 | | E(HARM)=16.617 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=60.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24627.734 grad(E)=1.189 E(BOND)=685.988 E(ANGL)=175.191 | | E(DIHE)=569.532 E(IMPR)=22.445 E(VDW )=1922.211 E(ELEC)=-28080.957 | | E(HARM)=15.807 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=60.218 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24637.778 grad(E)=0.927 E(BOND)=683.423 E(ANGL)=174.903 | | E(DIHE)=569.755 E(IMPR)=24.153 E(VDW )=1921.831 E(ELEC)=-28091.097 | | E(HARM)=18.202 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=59.587 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24638.988 grad(E)=1.248 E(BOND)=684.474 E(ANGL)=175.625 | | E(DIHE)=569.875 E(IMPR)=25.036 E(VDW )=1921.767 E(ELEC)=-28096.049 | | E(HARM)=19.501 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=59.304 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24646.259 grad(E)=1.607 E(BOND)=687.397 E(ANGL)=181.660 | | E(DIHE)=570.348 E(IMPR)=28.222 E(VDW )=1918.301 E(ELEC)=-28116.762 | | E(HARM)=24.358 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=58.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24647.309 grad(E)=1.143 E(BOND)=684.606 E(ANGL)=179.539 | | E(DIHE)=570.214 E(IMPR)=27.354 E(VDW )=1919.133 E(ELEC)=-28111.337 | | E(HARM)=22.998 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=58.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24655.802 grad(E)=0.900 E(BOND)=682.623 E(ANGL)=182.702 | | E(DIHE)=570.641 E(IMPR)=29.080 E(VDW )=1915.320 E(ELEC)=-28122.575 | | E(HARM)=26.164 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24656.302 grad(E)=1.119 E(BOND)=683.266 E(ANGL)=184.177 | | E(DIHE)=570.779 E(IMPR)=29.639 E(VDW )=1914.211 E(ELEC)=-28126.050 | | E(HARM)=27.220 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=58.014 | | 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= 0.0008 ----------------------- | Etotal =-24664.036 grad(E)=1.148 E(BOND)=683.368 E(ANGL)=186.503 | | E(DIHE)=571.449 E(IMPR)=31.033 E(VDW )=1908.672 E(ELEC)=-28136.310 | | E(HARM)=31.205 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=58.212 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24664.105 grad(E)=1.048 E(BOND)=682.887 E(ANGL)=186.152 | | E(DIHE)=571.389 E(IMPR)=30.906 E(VDW )=1909.123 E(ELEC)=-28135.430 | | E(HARM)=30.839 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=58.191 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24670.074 grad(E)=1.048 E(BOND)=683.280 E(ANGL)=187.650 | | E(DIHE)=572.154 E(IMPR)=32.018 E(VDW )=1905.540 E(ELEC)=-28144.501 | | E(HARM)=34.205 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=58.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24670.183 grad(E)=0.918 E(BOND)=682.697 E(ANGL)=187.316 | | E(DIHE)=572.061 E(IMPR)=31.881 E(VDW )=1905.939 E(ELEC)=-28143.433 | | E(HARM)=33.786 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=58.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24675.386 grad(E)=0.722 E(BOND)=680.354 E(ANGL)=189.875 | | E(DIHE)=572.579 E(IMPR)=32.692 E(VDW )=1904.377 E(ELEC)=-28150.429 | | E(HARM)=36.210 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=57.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24675.450 grad(E)=0.803 E(BOND)=680.448 E(ANGL)=190.308 | | E(DIHE)=572.644 E(IMPR)=32.796 E(VDW )=1904.199 E(ELEC)=-28151.288 | | E(HARM)=36.523 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=57.765 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24679.791 grad(E)=0.780 E(BOND)=679.978 E(ANGL)=191.725 | | E(DIHE)=572.984 E(IMPR)=33.121 E(VDW )=1903.296 E(ELEC)=-28157.896 | | E(HARM)=38.396 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=57.369 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24679.826 grad(E)=0.852 E(BOND)=680.178 E(ANGL)=191.950 | | E(DIHE)=573.018 E(IMPR)=33.156 E(VDW )=1903.217 E(ELEC)=-28158.537 | | E(HARM)=38.589 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=57.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24683.816 grad(E)=0.804 E(BOND)=680.384 E(ANGL)=191.929 | | E(DIHE)=573.444 E(IMPR)=33.235 E(VDW )=1902.253 E(ELEC)=-28164.385 | | E(HARM)=40.493 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=57.066 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-24683.845 grad(E)=0.738 E(BOND)=680.154 E(ANGL)=191.856 | | E(DIHE)=573.409 E(IMPR)=33.226 E(VDW )=1902.321 E(ELEC)=-28163.924 | | E(HARM)=40.333 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=57.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24687.639 grad(E)=0.630 E(BOND)=679.986 E(ANGL)=192.154 | | E(DIHE)=573.545 E(IMPR)=33.371 E(VDW )=1901.482 E(ELEC)=-28167.995 | | E(HARM)=41.642 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=56.993 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-24687.889 grad(E)=0.796 E(BOND)=680.532 E(ANGL)=192.490 | | E(DIHE)=573.594 E(IMPR)=33.430 E(VDW )=1901.230 E(ELEC)=-28169.340 | | E(HARM)=42.106 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=56.972 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24690.932 grad(E)=0.888 E(BOND)=679.848 E(ANGL)=193.961 | | E(DIHE)=573.910 E(IMPR)=34.103 E(VDW )=1899.679 E(ELEC)=-28174.818 | | E(HARM)=44.094 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=56.925 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24691.145 grad(E)=0.687 E(BOND)=679.420 E(ANGL)=193.508 | | E(DIHE)=573.843 E(IMPR)=33.959 E(VDW )=1899.976 E(ELEC)=-28173.706 | | E(HARM)=43.669 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=56.930 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24694.385 grad(E)=0.536 E(BOND)=678.351 E(ANGL)=193.612 | | E(DIHE)=574.079 E(IMPR)=34.359 E(VDW )=1898.794 E(ELEC)=-28176.356 | | E(HARM)=44.826 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=56.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-24694.834 grad(E)=0.733 E(BOND)=678.526 E(ANGL)=193.984 | | E(DIHE)=574.210 E(IMPR)=34.588 E(VDW )=1898.197 E(ELEC)=-28177.773 | | E(HARM)=45.487 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=56.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-24697.314 grad(E)=0.859 E(BOND)=678.836 E(ANGL)=194.604 | | E(DIHE)=574.469 E(IMPR)=35.278 E(VDW )=1896.088 E(ELEC)=-28181.891 | | E(HARM)=47.259 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=56.567 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24744.573 grad(E)=0.902 E(BOND)=678.836 E(ANGL)=194.604 | | E(DIHE)=574.469 E(IMPR)=35.278 E(VDW )=1896.088 E(ELEC)=-28181.891 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=56.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0007 ----------------------- | Etotal =-24744.220 grad(E)=1.510 E(BOND)=680.638 E(ANGL)=195.801 | | E(DIHE)=574.667 E(IMPR)=35.909 E(VDW )=1895.598 E(ELEC)=-28184.535 | | E(HARM)=0.048 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=56.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24746.966 grad(E)=0.586 E(BOND)=677.565 E(ANGL)=194.912 | | E(DIHE)=574.559 E(IMPR)=35.576 E(VDW )=1895.843 E(ELEC)=-28183.155 | | E(HARM)=0.011 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=56.467 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24748.562 grad(E)=0.422 E(BOND)=677.356 E(ANGL)=195.570 | | E(DIHE)=574.602 E(IMPR)=36.004 E(VDW )=1895.530 E(ELEC)=-28185.168 | | E(HARM)=0.029 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=56.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24749.349 grad(E)=0.588 E(BOND)=677.779 E(ANGL)=196.777 | | E(DIHE)=574.664 E(IMPR)=36.585 E(VDW )=1895.132 E(ELEC)=-28187.851 | | E(HARM)=0.075 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=56.040 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24751.590 grad(E)=0.706 E(BOND)=678.218 E(ANGL)=200.024 | | E(DIHE)=574.907 E(IMPR)=37.978 E(VDW )=1893.487 E(ELEC)=-28193.281 | | E(HARM)=0.234 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=55.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24751.594 grad(E)=0.679 E(BOND)=678.142 E(ANGL)=199.869 | | E(DIHE)=574.896 E(IMPR)=37.919 E(VDW )=1893.553 E(ELEC)=-28193.057 | | E(HARM)=0.225 E(CDIH)=1.277 E(NCS )=0.000 E(NOE )=55.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24754.556 grad(E)=0.504 E(BOND)=677.536 E(ANGL)=203.129 | | E(DIHE)=575.257 E(IMPR)=39.622 E(VDW )=1891.324 E(ELEC)=-28198.872 | | E(HARM)=0.498 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=55.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24754.865 grad(E)=0.660 E(BOND)=677.811 E(ANGL)=204.838 | | E(DIHE)=575.422 E(IMPR)=40.400 E(VDW )=1890.377 E(ELEC)=-28201.457 | | E(HARM)=0.665 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=55.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24757.558 grad(E)=0.763 E(BOND)=678.512 E(ANGL)=209.629 | | E(DIHE)=575.859 E(IMPR)=42.879 E(VDW )=1887.260 E(ELEC)=-28209.612 | | E(HARM)=1.363 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=54.974 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24757.605 grad(E)=0.673 E(BOND)=678.199 E(ANGL)=209.008 | | E(DIHE)=575.808 E(IMPR)=42.588 E(VDW )=1887.605 E(ELEC)=-28208.674 | | E(HARM)=1.266 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=54.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24760.303 grad(E)=0.582 E(BOND)=677.656 E(ANGL)=212.744 | | E(DIHE)=576.181 E(IMPR)=44.788 E(VDW )=1884.924 E(ELEC)=-28215.117 | | E(HARM)=2.107 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=54.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24760.303 grad(E)=0.574 E(BOND)=677.643 E(ANGL)=212.681 | | E(DIHE)=576.176 E(IMPR)=44.756 E(VDW )=1884.962 E(ELEC)=-28215.024 | | E(HARM)=2.093 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=54.917 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24762.440 grad(E)=0.563 E(BOND)=677.957 E(ANGL)=215.010 | | E(DIHE)=576.355 E(IMPR)=45.966 E(VDW )=1883.819 E(ELEC)=-28220.593 | | E(HARM)=2.819 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=54.800 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24762.457 grad(E)=0.615 E(BOND)=678.102 E(ANGL)=215.280 | | E(DIHE)=576.374 E(IMPR)=46.087 E(VDW )=1883.712 E(ELEC)=-28221.139 | | E(HARM)=2.898 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24764.736 grad(E)=0.574 E(BOND)=678.038 E(ANGL)=216.641 | | E(DIHE)=576.583 E(IMPR)=47.044 E(VDW )=1883.501 E(ELEC)=-28226.255 | | E(HARM)=3.848 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=54.382 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24764.744 grad(E)=0.610 E(BOND)=678.120 E(ANGL)=216.757 | | E(DIHE)=576.597 E(IMPR)=47.106 E(VDW )=1883.492 E(ELEC)=-28226.586 | | E(HARM)=3.916 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=54.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24767.339 grad(E)=0.585 E(BOND)=677.693 E(ANGL)=217.270 | | E(DIHE)=576.909 E(IMPR)=47.827 E(VDW )=1884.041 E(ELEC)=-28231.831 | | E(HARM)=5.061 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=54.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24767.403 grad(E)=0.680 E(BOND)=677.874 E(ANGL)=217.446 | | E(DIHE)=576.967 E(IMPR)=47.962 E(VDW )=1884.156 E(ELEC)=-28232.791 | | E(HARM)=5.293 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=53.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24770.236 grad(E)=0.598 E(BOND)=677.487 E(ANGL)=218.243 | | E(DIHE)=577.310 E(IMPR)=48.542 E(VDW )=1884.848 E(ELEC)=-28239.155 | | E(HARM)=6.917 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=53.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24770.248 grad(E)=0.638 E(BOND)=677.562 E(ANGL)=218.343 | | E(DIHE)=577.335 E(IMPR)=48.585 E(VDW )=1884.904 E(ELEC)=-28239.608 | | E(HARM)=7.045 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=53.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24773.036 grad(E)=0.585 E(BOND)=676.931 E(ANGL)=218.261 | | E(DIHE)=577.781 E(IMPR)=48.824 E(VDW )=1885.395 E(ELEC)=-28244.560 | | E(HARM)=8.780 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=54.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24773.072 grad(E)=0.654 E(BOND)=677.042 E(ANGL)=218.320 | | E(DIHE)=577.840 E(IMPR)=48.858 E(VDW )=1885.469 E(ELEC)=-28245.196 | | E(HARM)=9.023 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=54.160 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24775.996 grad(E)=0.617 E(BOND)=677.467 E(ANGL)=218.807 | | E(DIHE)=578.449 E(IMPR)=48.905 E(VDW )=1884.388 E(ELEC)=-28251.241 | | E(HARM)=11.256 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=54.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24776.001 grad(E)=0.641 E(BOND)=677.554 E(ANGL)=218.851 | | E(DIHE)=578.474 E(IMPR)=48.908 E(VDW )=1884.348 E(ELEC)=-28251.485 | | E(HARM)=11.353 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=54.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24777.974 grad(E)=0.708 E(BOND)=677.943 E(ANGL)=219.917 | | E(DIHE)=578.996 E(IMPR)=48.997 E(VDW )=1881.732 E(ELEC)=-28255.850 | | E(HARM)=13.821 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=54.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24778.164 grad(E)=0.528 E(BOND)=677.441 E(ANGL)=219.543 | | E(DIHE)=578.872 E(IMPR)=48.970 E(VDW )=1882.314 E(ELEC)=-28254.845 | | E(HARM)=13.222 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=54.817 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24779.939 grad(E)=0.394 E(BOND)=677.161 E(ANGL)=220.097 | | E(DIHE)=579.289 E(IMPR)=49.113 E(VDW )=1880.562 E(ELEC)=-28256.900 | | E(HARM)=14.489 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=54.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24780.018 grad(E)=0.475 E(BOND)=677.325 E(ANGL)=220.331 | | E(DIHE)=579.399 E(IMPR)=49.155 E(VDW )=1880.116 E(ELEC)=-28257.439 | | E(HARM)=14.837 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=54.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24781.179 grad(E)=0.546 E(BOND)=677.487 E(ANGL)=221.459 | | E(DIHE)=579.639 E(IMPR)=49.434 E(VDW )=1878.028 E(ELEC)=-28259.168 | | E(HARM)=16.122 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=54.380 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24781.244 grad(E)=0.435 E(BOND)=677.270 E(ANGL)=221.188 | | E(DIHE)=579.594 E(IMPR)=49.380 E(VDW )=1878.411 E(ELEC)=-28258.844 | | E(HARM)=15.873 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=54.443 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24782.398 grad(E)=0.354 E(BOND)=676.547 E(ANGL)=222.850 | | E(DIHE)=579.869 E(IMPR)=49.650 E(VDW )=1877.024 E(ELEC)=-28260.667 | | E(HARM)=16.685 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=54.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24782.416 grad(E)=0.400 E(BOND)=676.526 E(ANGL)=223.126 | | E(DIHE)=579.909 E(IMPR)=49.690 E(VDW )=1876.829 E(ELEC)=-28260.929 | | E(HARM)=16.805 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=54.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24783.309 grad(E)=0.436 E(BOND)=676.030 E(ANGL)=224.445 | | E(DIHE)=580.160 E(IMPR)=50.033 E(VDW )=1875.845 E(ELEC)=-28262.836 | | E(HARM)=17.490 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=53.974 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24783.317 grad(E)=0.396 E(BOND)=676.018 E(ANGL)=224.312 | | E(DIHE)=580.137 E(IMPR)=50.002 E(VDW )=1875.930 E(ELEC)=-28262.667 | | E(HARM)=17.427 E(CDIH)=1.534 E(NCS )=0.000 E(NOE )=53.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24784.364 grad(E)=0.344 E(BOND)=675.822 E(ANGL)=224.911 | | E(DIHE)=580.260 E(IMPR)=50.313 E(VDW )=1875.191 E(ELEC)=-28264.321 | | E(HARM)=17.936 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=53.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24784.402 grad(E)=0.413 E(BOND)=675.902 E(ANGL)=225.093 | | E(DIHE)=580.289 E(IMPR)=50.387 E(VDW )=1875.029 E(ELEC)=-28264.699 | | E(HARM)=18.058 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=53.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24785.414 grad(E)=0.436 E(BOND)=676.050 E(ANGL)=224.757 | | E(DIHE)=580.599 E(IMPR)=50.800 E(VDW )=1874.077 E(ELEC)=-28266.112 | | E(HARM)=18.646 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=54.082 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24785.419 grad(E)=0.407 E(BOND)=675.995 E(ANGL)=224.763 | | E(DIHE)=580.578 E(IMPR)=50.772 E(VDW )=1874.137 E(ELEC)=-28266.020 | | E(HARM)=18.605 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=54.070 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24786.369 grad(E)=0.354 E(BOND)=676.624 E(ANGL)=222.746 | | E(DIHE)=580.709 E(IMPR)=51.082 E(VDW )=1873.741 E(ELEC)=-28266.062 | | E(HARM)=19.062 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=54.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07472 -21.67027 32.87003 velocity [A/ps] : -0.02475 -0.01353 -0.01686 ang. mom. [amu A/ps] : -33333.25925 17188.88729 -33888.34755 kin. ener. [Kcal/mol] : 0.38792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07472 -21.67027 32.87003 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23010.135 E(kin)=1795.296 temperature=100.165 | | Etotal =-24805.431 grad(E)=0.392 E(BOND)=676.624 E(ANGL)=222.746 | | E(DIHE)=580.709 E(IMPR)=51.082 E(VDW )=1873.741 E(ELEC)=-28266.062 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=54.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20902.184 E(kin)=1466.751 temperature=81.834 | | Etotal =-22368.934 grad(E)=16.309 E(BOND)=1363.170 E(ANGL)=660.086 | | E(DIHE)=603.631 E(IMPR)=82.863 E(VDW )=1886.349 E(ELEC)=-27492.606 | | E(HARM)=461.857 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=61.233 | | 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)=-21791.936 E(kin)=1446.498 temperature=80.704 | | Etotal =-23238.434 grad(E)=12.692 E(BOND)=1023.743 E(ANGL)=527.893 | | E(DIHE)=590.773 E(IMPR)=67.435 E(VDW )=1928.191 E(ELEC)=-27808.420 | | E(HARM)=369.035 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=58.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=673.023 E(kin)=177.829 temperature=9.922 | | Etotal =591.331 grad(E)=2.457 E(BOND)=118.165 E(ANGL)=105.542 | | E(DIHE)=6.615 E(IMPR)=9.218 E(VDW )=49.505 E(ELEC)=318.584 | | E(HARM)=152.407 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=3.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21238.290 E(kin)=1837.966 temperature=102.545 | | Etotal =-23076.256 grad(E)=14.907 E(BOND)=997.285 E(ANGL)=622.904 | | E(DIHE)=621.264 E(IMPR)=75.274 E(VDW )=1977.836 E(ELEC)=-27832.442 | | E(HARM)=391.302 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=65.587 | | 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)=-20992.330 E(kin)=1861.568 temperature=103.862 | | Etotal =-22853.898 grad(E)=14.452 E(BOND)=1098.086 E(ANGL)=614.594 | | E(DIHE)=614.044 E(IMPR)=80.470 E(VDW )=1911.429 E(ELEC)=-27681.658 | | E(HARM)=444.684 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=59.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.846 E(kin)=155.778 temperature=8.691 | | Etotal =229.353 grad(E)=1.770 E(BOND)=113.273 E(ANGL)=75.456 | | E(DIHE)=4.893 E(IMPR)=2.790 E(VDW )=36.362 E(ELEC)=154.142 | | E(HARM)=38.111 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=3.704 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21392.133 E(kin)=1654.033 temperature=92.283 | | Etotal =-23046.166 grad(E)=13.572 E(BOND)=1060.914 E(ANGL)=571.244 | | E(DIHE)=602.408 E(IMPR)=73.953 E(VDW )=1919.810 E(ELEC)=-27745.039 | | E(HARM)=406.859 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=59.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=631.365 E(kin)=266.487 temperature=14.868 | | Etotal =487.960 grad(E)=2.315 E(BOND)=121.567 E(ANGL)=101.467 | | E(DIHE)=13.009 E(IMPR)=9.427 E(VDW )=44.235 E(ELEC)=258.157 | | E(HARM)=117.349 E(CDIH)=1.396 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 | ------------------------------------------------------------------------------- NBONDS: found 805898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21100.192 E(kin)=1810.946 temperature=101.038 | | Etotal =-22911.138 grad(E)=13.818 E(BOND)=1018.887 E(ANGL)=575.250 | | E(DIHE)=626.645 E(IMPR)=70.269 E(VDW )=1939.237 E(ELEC)=-27623.824 | | E(HARM)=418.841 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=58.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21172.163 E(kin)=1769.036 temperature=98.699 | | Etotal =-22941.199 grad(E)=14.092 E(BOND)=1078.496 E(ANGL)=589.994 | | E(DIHE)=625.970 E(IMPR)=69.396 E(VDW )=1960.406 E(ELEC)=-27748.834 | | E(HARM)=418.638 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=59.945 | | 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)=56.307 E(kin)=109.321 temperature=6.099 | | Etotal =116.871 grad(E)=1.356 E(BOND)=92.673 E(ANGL)=49.000 | | E(DIHE)=2.160 E(IMPR)=2.117 E(VDW )=14.168 E(ELEC)=58.428 | | E(HARM)=17.541 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=3.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21318.810 E(kin)=1692.368 temperature=94.422 | | Etotal =-23011.177 grad(E)=13.745 E(BOND)=1066.775 E(ANGL)=577.494 | | E(DIHE)=610.262 E(IMPR)=72.434 E(VDW )=1933.342 E(ELEC)=-27746.304 | | E(HARM)=410.786 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=59.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=526.837 E(kin)=232.951 temperature=12.997 | | Etotal =407.109 grad(E)=2.060 E(BOND)=113.066 E(ANGL)=87.990 | | E(DIHE)=15.419 E(IMPR)=8.084 E(VDW )=41.685 E(ELEC)=213.474 | | E(HARM)=96.509 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21197.588 E(kin)=1776.896 temperature=99.138 | | Etotal =-22974.483 grad(E)=14.095 E(BOND)=1071.772 E(ANGL)=588.416 | | E(DIHE)=604.154 E(IMPR)=70.182 E(VDW )=1905.941 E(ELEC)=-27698.079 | | E(HARM)=415.598 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=62.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21144.769 E(kin)=1809.850 temperature=100.977 | | Etotal =-22954.619 grad(E)=14.139 E(BOND)=1064.981 E(ANGL)=597.281 | | E(DIHE)=614.445 E(IMPR)=73.033 E(VDW )=1925.044 E(ELEC)=-27711.005 | | E(HARM)=418.540 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.976 E(kin)=75.322 temperature=4.202 | | Etotal =73.934 grad(E)=0.713 E(BOND)=78.820 E(ANGL)=24.608 | | E(DIHE)=6.546 E(IMPR)=1.627 E(VDW )=17.148 E(ELEC)=52.532 | | E(HARM)=9.357 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=2.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21275.299 E(kin)=1721.738 temperature=96.061 | | Etotal =-22997.038 grad(E)=13.844 E(BOND)=1066.326 E(ANGL)=582.441 | | E(DIHE)=611.308 E(IMPR)=72.583 E(VDW )=1931.267 E(ELEC)=-27737.479 | | E(HARM)=412.724 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=59.228 | | 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 200 steps ----------------------- | E(kin)+E(total)=462.605 E(kin)=211.438 temperature=11.797 | | Etotal =355.345 grad(E)=1.828 E(BOND)=105.554 E(ANGL)=77.662 | | E(DIHE)=13.867 E(IMPR)=7.053 E(VDW )=37.278 E(ELEC)=187.355 | | E(HARM)=83.777 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=3.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07401 -21.66775 32.86700 velocity [A/ps] : 0.00393 0.00982 0.01704 ang. mom. [amu A/ps] : 92620.60833 135245.84011 13754.84844 kin. ener. [Kcal/mol] : 0.14448 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07401 -21.66775 32.86700 velocity [A/ps] : -0.01918 0.01043 0.00556 ang. mom. [amu A/ps] :-193455.96577-176629.28563-174480.66199 kin. ener. [Kcal/mol] : 0.18240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07401 -21.66775 32.86700 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19766.340 E(kin)=3623.741 temperature=202.179 | | Etotal =-23390.082 grad(E)=13.719 E(BOND)=1071.772 E(ANGL)=588.416 | | E(DIHE)=604.154 E(IMPR)=70.182 E(VDW )=1905.941 E(ELEC)=-27698.079 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=62.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17160.488 E(kin)=3310.217 temperature=184.686 | | Etotal =-20470.706 grad(E)=22.986 E(BOND)=1819.905 E(ANGL)=1095.913 | | E(DIHE)=626.900 E(IMPR)=94.049 E(VDW )=1903.598 E(ELEC)=-26929.387 | | E(HARM)=855.838 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=56.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18224.124 E(kin)=3155.214 temperature=176.038 | | Etotal =-21379.338 grad(E)=20.319 E(BOND)=1521.686 E(ANGL)=934.281 | | E(DIHE)=614.252 E(IMPR)=82.870 E(VDW )=1942.111 E(ELEC)=-27261.233 | | E(HARM)=717.326 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=62.743 | | 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 50 steps ----------------------- | E(kin)+E(total)=851.627 E(kin)=226.610 temperature=12.643 | | Etotal =729.836 grad(E)=1.833 E(BOND)=127.761 E(ANGL)=119.765 | | E(DIHE)=7.417 E(IMPR)=8.490 E(VDW )=57.340 E(ELEC)=297.584 | | E(HARM)=284.492 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.643 | | 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 805181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17456.584 E(kin)=3614.131 temperature=201.642 | | Etotal =-21070.715 grad(E)=22.245 E(BOND)=1542.567 E(ANGL)=1097.181 | | E(DIHE)=626.691 E(IMPR)=88.162 E(VDW )=1987.762 E(ELEC)=-27261.971 | | E(HARM)=777.925 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=64.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17243.786 E(kin)=3643.197 temperature=203.264 | | Etotal =-20886.983 grad(E)=21.875 E(BOND)=1650.100 E(ANGL)=1046.656 | | E(DIHE)=628.106 E(IMPR)=95.035 E(VDW )=1964.090 E(ELEC)=-27132.596 | | E(HARM)=794.139 E(CDIH)=6.743 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.466 E(kin)=129.995 temperature=7.253 | | Etotal =193.991 grad(E)=1.139 E(BOND)=93.824 E(ANGL)=72.045 | | E(DIHE)=1.028 E(IMPR)=3.969 E(VDW )=22.815 E(ELEC)=128.836 | | E(HARM)=16.975 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=2.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17733.955 E(kin)=3399.206 temperature=189.651 | | Etotal =-21133.160 grad(E)=21.097 E(BOND)=1585.893 E(ANGL)=990.468 | | E(DIHE)=621.179 E(IMPR)=88.953 E(VDW )=1953.100 E(ELEC)=-27196.914 | | E(HARM)=755.732 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=61.745 | | 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 100 steps ----------------------- | E(kin)+E(total)=781.928 E(kin)=306.034 temperature=17.075 | | Etotal =588.005 grad(E)=1.713 E(BOND)=129.172 E(ANGL)=113.684 | | E(DIHE)=8.719 E(IMPR)=8.995 E(VDW )=44.999 E(ELEC)=238.148 | | E(HARM)=205.151 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17329.512 E(kin)=3524.073 temperature=196.618 | | Etotal =-20853.585 grad(E)=22.044 E(BOND)=1678.322 E(ANGL)=1025.091 | | E(DIHE)=628.851 E(IMPR)=87.293 E(VDW )=1978.266 E(ELEC)=-27096.576 | | E(HARM)=763.298 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=70.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17395.141 E(kin)=3560.652 temperature=198.659 | | Etotal =-20955.793 grad(E)=21.628 E(BOND)=1631.864 E(ANGL)=1015.880 | | E(DIHE)=629.094 E(IMPR)=82.522 E(VDW )=1965.575 E(ELEC)=-27162.017 | | E(HARM)=807.188 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=66.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.635 E(kin)=98.205 temperature=5.479 | | Etotal =106.083 grad(E)=0.942 E(BOND)=81.777 E(ANGL)=54.447 | | E(DIHE)=0.742 E(IMPR)=2.382 E(VDW )=10.696 E(ELEC)=56.390 | | E(HARM)=25.059 E(CDIH)=2.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17621.017 E(kin)=3453.021 temperature=192.654 | | Etotal =-21074.038 grad(E)=21.274 E(BOND)=1601.217 E(ANGL)=998.939 | | E(DIHE)=623.818 E(IMPR)=86.809 E(VDW )=1957.258 E(ELEC)=-27185.282 | | E(HARM)=772.884 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=63.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=658.691 E(kin)=267.292 temperature=14.913 | | Etotal =491.164 grad(E)=1.521 E(BOND)=117.569 E(ANGL)=98.730 | | E(DIHE)=8.049 E(IMPR)=8.063 E(VDW )=37.718 E(ELEC)=197.839 | | E(HARM)=169.870 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=3.606 | | 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 804724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17534.646 E(kin)=3791.048 temperature=211.513 | | Etotal =-21325.694 grad(E)=20.239 E(BOND)=1508.173 E(ANGL)=920.003 | | E(DIHE)=611.833 E(IMPR)=83.324 E(VDW )=1946.793 E(ELEC)=-27237.310 | | E(HARM)=764.497 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=68.896 | | 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)=-17395.034 E(kin)=3625.363 temperature=202.269 | | Etotal =-21020.397 grad(E)=21.598 E(BOND)=1624.496 E(ANGL)=1016.136 | | E(DIHE)=620.287 E(IMPR)=87.167 E(VDW )=1960.799 E(ELEC)=-27189.271 | | E(HARM)=785.519 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=67.514 | | 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)=58.361 E(kin)=76.292 temperature=4.257 | | Etotal =108.648 grad(E)=0.665 E(BOND)=72.206 E(ANGL)=44.357 | | E(DIHE)=3.935 E(IMPR)=1.917 E(VDW )=14.431 E(ELEC)=63.462 | | E(HARM)=14.629 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17564.521 E(kin)=3496.107 temperature=195.057 | | Etotal =-21060.628 grad(E)=21.355 E(BOND)=1607.037 E(ANGL)=1003.238 | | E(DIHE)=622.935 E(IMPR)=86.899 E(VDW )=1958.143 E(ELEC)=-27186.279 | | E(HARM)=776.043 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=64.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=579.510 E(kin)=246.187 temperature=13.735 | | Etotal =429.444 grad(E)=1.366 E(BOND)=108.498 E(ANGL)=88.646 | | E(DIHE)=7.402 E(IMPR)=7.050 E(VDW )=33.488 E(ELEC)=174.255 | | E(HARM)=147.395 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=3.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07480 -21.66469 32.86698 velocity [A/ps] : -0.00540 -0.01106 0.00093 ang. mom. [amu A/ps] : 205501.78378 -60708.76722 18866.04878 kin. ener. [Kcal/mol] : 0.05472 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07480 -21.66469 32.86698 velocity [A/ps] : -0.00370 0.02249 -0.02836 ang. mom. [amu A/ps] : -5371.80931 -54939.17121 -92301.30830 kin. ener. [Kcal/mol] : 0.47564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07480 -21.66469 32.86698 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16708.067 E(kin)=5382.124 temperature=300.284 | | Etotal =-22090.192 grad(E)=19.755 E(BOND)=1508.173 E(ANGL)=920.003 | | E(DIHE)=611.833 E(IMPR)=83.324 E(VDW )=1946.793 E(ELEC)=-27237.310 | | E(HARM)=0.000 E(CDIH)=8.097 E(NCS )=0.000 E(NOE )=68.896 | | 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 804244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13344.230 E(kin)=5129.868 temperature=286.210 | | Etotal =-18474.098 grad(E)=27.742 E(BOND)=2408.205 E(ANGL)=1468.324 | | E(DIHE)=635.892 E(IMPR)=108.263 E(VDW )=1850.040 E(ELEC)=-26276.619 | | E(HARM)=1254.666 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=68.956 | | 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)=-14731.599 E(kin)=4823.020 temperature=269.090 | | Etotal =-19554.620 grad(E)=25.393 E(BOND)=2035.781 E(ANGL)=1288.979 | | E(DIHE)=626.360 E(IMPR)=93.946 E(VDW )=1926.029 E(ELEC)=-26679.696 | | E(HARM)=1073.957 E(CDIH)=9.028 E(NCS )=0.000 E(NOE )=70.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1124.811 E(kin)=292.194 temperature=16.302 | | Etotal =976.114 grad(E)=1.739 E(BOND)=164.370 E(ANGL)=139.245 | | E(DIHE)=6.486 E(IMPR)=8.743 E(VDW )=91.439 E(ELEC)=386.098 | | E(HARM)=435.543 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13631.092 E(kin)=5429.178 temperature=302.909 | | Etotal =-19060.270 grad(E)=27.532 E(BOND)=2164.034 E(ANGL)=1471.305 | | E(DIHE)=644.388 E(IMPR)=103.345 E(VDW )=2108.770 E(ELEC)=-26804.280 | | E(HARM)=1174.034 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=64.496 | | 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)=-13414.762 E(kin)=5432.958 temperature=303.120 | | Etotal =-18847.720 grad(E)=27.134 E(BOND)=2222.883 E(ANGL)=1413.015 | | E(DIHE)=641.170 E(IMPR)=101.007 E(VDW )=1976.054 E(ELEC)=-26469.905 | | E(HARM)=1185.114 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.689 E(kin)=123.124 temperature=6.869 | | Etotal =188.206 grad(E)=0.802 E(BOND)=110.536 E(ANGL)=75.654 | | E(DIHE)=2.597 E(IMPR)=4.522 E(VDW )=67.662 E(ELEC)=192.045 | | E(HARM)=13.646 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14073.181 E(kin)=5127.989 temperature=286.105 | | Etotal =-19201.170 grad(E)=26.263 E(BOND)=2129.332 E(ANGL)=1350.997 | | E(DIHE)=633.765 E(IMPR)=97.476 E(VDW )=1951.042 E(ELEC)=-26574.800 | | E(HARM)=1129.536 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=71.751 | | 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)=1036.286 E(kin)=378.516 temperature=21.118 | | Etotal =786.789 grad(E)=1.610 E(BOND)=168.433 E(ANGL)=128.073 | | E(DIHE)=8.902 E(IMPR)=7.804 E(VDW )=84.233 E(ELEC)=322.459 | | E(HARM)=313.099 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=4.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13548.454 E(kin)=5260.283 temperature=293.486 | | Etotal =-18808.737 grad(E)=27.278 E(BOND)=2216.980 E(ANGL)=1494.317 | | E(DIHE)=641.641 E(IMPR)=97.775 E(VDW )=1994.237 E(ELEC)=-26525.260 | | E(HARM)=1188.713 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=75.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13638.479 E(kin)=5357.978 temperature=298.936 | | Etotal =-18996.456 grad(E)=26.806 E(BOND)=2181.115 E(ANGL)=1397.684 | | E(DIHE)=642.982 E(IMPR)=98.428 E(VDW )=2019.539 E(ELEC)=-26609.959 | | E(HARM)=1192.910 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=71.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.651 E(kin)=119.262 temperature=6.654 | | Etotal =131.112 grad(E)=1.017 E(BOND)=97.201 E(ANGL)=74.749 | | E(DIHE)=1.782 E(IMPR)=3.578 E(VDW )=29.300 E(ELEC)=64.005 | | E(HARM)=20.744 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13928.280 E(kin)=5204.652 temperature=290.382 | | Etotal =-19132.932 grad(E)=26.444 E(BOND)=2146.593 E(ANGL)=1366.559 | | E(DIHE)=636.837 E(IMPR)=97.793 E(VDW )=1973.874 E(ELEC)=-26586.520 | | E(HARM)=1150.660 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=71.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=870.856 E(kin)=334.681 temperature=18.673 | | Etotal =654.014 grad(E)=1.462 E(BOND)=150.526 E(ANGL)=115.247 | | E(DIHE)=8.530 E(IMPR)=6.714 E(VDW )=77.839 E(ELEC)=266.383 | | E(HARM)=257.663 E(CDIH)=3.019 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 | ------------------------------------------------------------------------------- NBONDS: found 804499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13668.689 E(kin)=5644.432 temperature=314.918 | | Etotal =-19313.121 grad(E)=25.091 E(BOND)=2036.628 E(ANGL)=1307.608 | | E(DIHE)=629.630 E(IMPR)=92.522 E(VDW )=1977.611 E(ELEC)=-26589.884 | | E(HARM)=1152.436 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=74.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13596.384 E(kin)=5406.407 temperature=301.638 | | Etotal =-19002.791 grad(E)=26.804 E(BOND)=2186.487 E(ANGL)=1403.291 | | E(DIHE)=636.466 E(IMPR)=102.164 E(VDW )=1996.116 E(ELEC)=-26589.159 | | E(HARM)=1178.776 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=74.154 | | 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)=40.186 E(kin)=107.581 temperature=6.002 | | Etotal =115.707 grad(E)=0.956 E(BOND)=100.731 E(ANGL)=63.256 | | E(DIHE)=5.035 E(IMPR)=7.426 E(VDW )=14.765 E(ELEC)=79.983 | | E(HARM)=7.593 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=3.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13845.306 E(kin)=5255.091 temperature=293.196 | | Etotal =-19100.397 grad(E)=26.534 E(BOND)=2156.566 E(ANGL)=1375.742 | | E(DIHE)=636.744 E(IMPR)=98.886 E(VDW )=1979.435 E(ELEC)=-26587.180 | | E(HARM)=1157.689 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=72.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=768.017 E(kin)=307.464 temperature=17.154 | | Etotal =572.122 grad(E)=1.362 E(BOND)=140.815 E(ANGL)=105.900 | | E(DIHE)=7.806 E(IMPR)=7.153 E(VDW )=68.494 E(ELEC)=234.138 | | E(HARM)=223.506 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=4.894 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07323 -21.66510 32.86361 velocity [A/ps] : -0.02478 -0.00608 0.01882 ang. mom. [amu A/ps] :-107496.64287 53881.37190 164279.56467 kin. ener. [Kcal/mol] : 0.36115 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07323 -21.66510 32.86361 velocity [A/ps] : -0.02248 0.01553 0.00717 ang. mom. [amu A/ps] :-186933.71533 171236.55707 38263.58152 kin. ener. [Kcal/mol] : 0.28673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07323 -21.66510 32.86361 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13255.068 E(kin)=7210.488 temperature=402.293 | | Etotal =-20465.556 grad(E)=24.550 E(BOND)=2036.628 E(ANGL)=1307.608 | | E(DIHE)=629.630 E(IMPR)=92.522 E(VDW )=1977.611 E(ELEC)=-26589.884 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=74.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9426.899 E(kin)=6894.288 temperature=384.651 | | Etotal =-16321.187 grad(E)=32.245 E(BOND)=2931.190 E(ANGL)=1913.492 | | E(DIHE)=638.582 E(IMPR)=117.334 E(VDW )=1815.213 E(ELEC)=-25519.362 | | E(HARM)=1699.692 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=76.067 | | 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)=-11100.067 E(kin)=6537.840 temperature=364.764 | | Etotal =-17637.906 grad(E)=29.802 E(BOND)=2574.719 E(ANGL)=1691.253 | | E(DIHE)=635.351 E(IMPR)=108.886 E(VDW )=1975.481 E(ELEC)=-26082.857 | | E(HARM)=1371.877 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=76.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1270.326 E(kin)=290.834 temperature=16.226 | | Etotal =1142.915 grad(E)=1.709 E(BOND)=189.293 E(ANGL)=154.086 | | E(DIHE)=3.152 E(IMPR)=6.081 E(VDW )=125.090 E(ELEC)=432.536 | | E(HARM)=567.256 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9753.303 E(kin)=7197.932 temperature=401.593 | | Etotal =-16951.235 grad(E)=32.115 E(BOND)=2822.166 E(ANGL)=1937.727 | | E(DIHE)=648.702 E(IMPR)=112.932 E(VDW )=2070.213 E(ELEC)=-26103.502 | | E(HARM)=1486.137 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=60.744 | | 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)=-9496.067 E(kin)=7232.581 temperature=403.526 | | Etotal =-16728.648 grad(E)=31.645 E(BOND)=2794.992 E(ANGL)=1861.946 | | E(DIHE)=644.941 E(IMPR)=113.925 E(VDW )=1938.600 E(ELEC)=-25732.081 | | E(HARM)=1562.303 E(CDIH)=10.307 E(NCS )=0.000 E(NOE )=76.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.668 E(kin)=140.508 temperature=7.839 | | Etotal =222.625 grad(E)=0.942 E(BOND)=105.341 E(ANGL)=90.053 | | E(DIHE)=4.894 E(IMPR)=3.029 E(VDW )=92.695 E(ELEC)=200.403 | | E(HARM)=51.294 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=9.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10298.067 E(kin)=6885.210 temperature=384.145 | | Etotal =-17183.277 grad(E)=30.723 E(BOND)=2684.856 E(ANGL)=1776.600 | | E(DIHE)=640.146 E(IMPR)=111.405 E(VDW )=1957.041 E(ELEC)=-25907.469 | | E(HARM)=1467.090 E(CDIH)=10.844 E(NCS )=0.000 E(NOE )=76.211 | | 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)=1208.706 E(kin)=415.728 temperature=23.195 | | Etotal =940.529 grad(E)=1.659 E(BOND)=188.664 E(ANGL)=152.348 | | E(DIHE)=6.319 E(IMPR)=5.425 E(VDW )=111.624 E(ELEC)=379.981 | | E(HARM)=413.849 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=6.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9610.171 E(kin)=7073.349 temperature=394.642 | | Etotal =-16683.520 grad(E)=31.754 E(BOND)=2744.947 E(ANGL)=1900.957 | | E(DIHE)=658.345 E(IMPR)=118.851 E(VDW )=2000.905 E(ELEC)=-25769.777 | | E(HARM)=1582.134 E(CDIH)=14.893 E(NCS )=0.000 E(NOE )=65.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9759.681 E(kin)=7141.339 temperature=398.435 | | Etotal =-16901.020 grad(E)=31.297 E(BOND)=2760.617 E(ANGL)=1823.914 | | E(DIHE)=654.116 E(IMPR)=111.500 E(VDW )=1999.755 E(ELEC)=-25886.945 | | E(HARM)=1542.565 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=80.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.098 E(kin)=118.387 temperature=6.605 | | Etotal =148.608 grad(E)=0.862 E(BOND)=98.921 E(ANGL)=80.202 | | E(DIHE)=3.420 E(IMPR)=2.072 E(VDW )=27.782 E(ELEC)=68.686 | | E(HARM)=52.260 E(CDIH)=2.920 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 150 steps ----------------------------- | E(kin)+E(total)=-10118.605 E(kin)=6970.587 temperature=388.908 | | Etotal =-17089.191 grad(E)=30.915 E(BOND)=2710.109 E(ANGL)=1792.371 | | E(DIHE)=644.803 E(IMPR)=111.437 E(VDW )=1971.279 E(ELEC)=-25900.628 | | E(HARM)=1492.248 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=77.500 | | 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)=1019.730 E(kin)=366.702 temperature=20.459 | | Etotal =784.089 grad(E)=1.468 E(BOND)=168.127 E(ANGL)=134.591 | | E(DIHE)=8.596 E(IMPR)=4.588 E(VDW )=94.707 E(ELEC)=312.927 | | E(HARM)=341.111 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=7.620 | | 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 803431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9798.413 E(kin)=7472.917 temperature=416.935 | | Etotal =-17271.330 grad(E)=29.882 E(BOND)=2567.994 E(ANGL)=1723.496 | | E(DIHE)=639.308 E(IMPR)=107.941 E(VDW )=1946.847 E(ELEC)=-25816.631 | | E(HARM)=1462.702 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=86.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9624.296 E(kin)=7209.205 temperature=402.222 | | Etotal =-16833.501 grad(E)=31.412 E(BOND)=2762.733 E(ANGL)=1848.184 | | E(DIHE)=650.421 E(IMPR)=119.261 E(VDW )=1994.343 E(ELEC)=-25866.095 | | E(HARM)=1569.488 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=75.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.449 E(kin)=108.407 temperature=6.048 | | Etotal =145.456 grad(E)=0.796 E(BOND)=116.392 E(ANGL)=71.758 | | E(DIHE)=4.976 E(IMPR)=7.087 E(VDW )=14.441 E(ELEC)=102.142 | | E(HARM)=37.716 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9995.028 E(kin)=7030.241 temperature=392.237 | | Etotal =-17025.269 grad(E)=31.039 E(BOND)=2723.265 E(ANGL)=1806.324 | | E(DIHE)=646.207 E(IMPR)=113.393 E(VDW )=1977.045 E(ELEC)=-25891.994 | | E(HARM)=1511.558 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=77.026 | | 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 200 steps ----------------------- | E(kin)+E(total)=909.167 E(kin)=338.329 temperature=18.876 | | Etotal =691.842 grad(E)=1.350 E(BOND)=158.449 E(ANGL)=124.328 | | E(DIHE)=8.218 E(IMPR)=6.311 E(VDW )=82.939 E(ELEC)=276.178 | | E(HARM)=297.896 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07422 -21.66031 32.86394 velocity [A/ps] : 0.00949 -0.00100 -0.01321 ang. mom. [amu A/ps] :-198844.77625 -73373.56402 162138.03618 kin. ener. [Kcal/mol] : 0.09542 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07422 -21.66031 32.86394 velocity [A/ps] : 0.02547 -0.04238 0.06201 ang. mom. [amu A/ps] :-357153.63366 64091.27943 1210.35952 kin. ener. [Kcal/mol] : 2.25985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07422 -21.66031 32.86394 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9859.647 E(kin)=8874.385 temperature=495.126 | | Etotal =-18734.031 grad(E)=29.342 E(BOND)=2567.994 E(ANGL)=1723.496 | | E(DIHE)=639.308 E(IMPR)=107.941 E(VDW )=1946.847 E(ELEC)=-25816.631 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=86.357 | | 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 803358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5539.345 E(kin)=8706.641 temperature=485.768 | | Etotal =-14245.986 grad(E)=35.515 E(BOND)=3467.686 E(ANGL)=2272.747 | | E(DIHE)=670.376 E(IMPR)=128.361 E(VDW )=1793.523 E(ELEC)=-24854.256 | | E(HARM)=2175.226 E(CDIH)=19.348 E(NCS )=0.000 E(NOE )=81.002 | | 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)=-7467.480 E(kin)=8249.185 temperature=460.245 | | Etotal =-15716.665 grad(E)=33.545 E(BOND)=3096.534 E(ANGL)=2088.101 | | E(DIHE)=656.316 E(IMPR)=119.444 E(VDW )=1925.989 E(ELEC)=-25382.436 | | E(HARM)=1686.635 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=80.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1440.623 E(kin)=305.974 temperature=17.071 | | Etotal =1317.344 grad(E)=1.647 E(BOND)=193.964 E(ANGL)=173.039 | | E(DIHE)=11.570 E(IMPR)=14.670 E(VDW )=150.015 E(ELEC)=418.839 | | E(HARM)=730.914 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5734.040 E(kin)=8993.138 temperature=501.752 | | Etotal =-14727.179 grad(E)=35.677 E(BOND)=3356.979 E(ANGL)=2357.796 | | E(DIHE)=685.752 E(IMPR)=122.019 E(VDW )=2059.854 E(ELEC)=-25310.016 | | E(HARM)=1914.536 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=77.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.268 E(kin)=9003.173 temperature=502.312 | | Etotal =-14526.441 grad(E)=35.539 E(BOND)=3379.709 E(ANGL)=2298.528 | | E(DIHE)=680.432 E(IMPR)=127.365 E(VDW )=1884.856 E(ELEC)=-24897.482 | | E(HARM)=1900.755 E(CDIH)=13.411 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.652 E(kin)=130.935 temperature=7.305 | | Etotal =201.453 grad(E)=0.675 E(BOND)=125.321 E(ANGL)=74.014 | | E(DIHE)=4.968 E(IMPR)=6.979 E(VDW )=82.249 E(ELEC)=187.699 | | E(HARM)=108.962 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6495.374 E(kin)=8626.179 temperature=481.278 | | Etotal =-15121.553 grad(E)=34.542 E(BOND)=3238.121 E(ANGL)=2193.315 | | E(DIHE)=668.374 E(IMPR)=123.404 E(VDW )=1905.422 E(ELEC)=-25139.959 | | E(HARM)=1793.695 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=83.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1411.247 E(kin)=444.417 temperature=24.795 | | Etotal =1114.517 grad(E)=1.606 E(BOND)=216.126 E(ANGL)=169.647 | | E(DIHE)=14.989 E(IMPR)=12.151 E(VDW )=122.710 E(ELEC)=405.122 | | E(HARM)=533.400 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=8.669 | | 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 803497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5815.811 E(kin)=8914.100 temperature=497.342 | | Etotal =-14729.910 grad(E)=35.251 E(BOND)=3282.177 E(ANGL)=2324.097 | | E(DIHE)=661.003 E(IMPR)=119.837 E(VDW )=1984.950 E(ELEC)=-25116.301 | | E(HARM)=1921.545 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=82.800 | | 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)=-5816.502 E(kin)=8971.638 temperature=500.553 | | Etotal =-14788.139 grad(E)=35.190 E(BOND)=3324.564 E(ANGL)=2278.724 | | E(DIHE)=669.267 E(IMPR)=126.928 E(VDW )=2004.637 E(ELEC)=-25209.986 | | E(HARM)=1923.584 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=80.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.192 E(kin)=99.499 temperature=5.551 | | Etotal =98.626 grad(E)=0.669 E(BOND)=113.476 E(ANGL)=78.922 | | E(DIHE)=6.857 E(IMPR)=4.384 E(VDW )=21.429 E(ELEC)=94.307 | | E(HARM)=19.268 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6269.083 E(kin)=8741.332 temperature=487.703 | | Etotal =-15010.415 grad(E)=34.758 E(BOND)=3266.936 E(ANGL)=2221.785 | | E(DIHE)=668.672 E(IMPR)=124.579 E(VDW )=1938.494 E(ELEC)=-25163.301 | | E(HARM)=1836.991 E(CDIH)=13.055 E(NCS )=0.000 E(NOE )=82.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1196.029 E(kin)=401.860 temperature=22.421 | | Etotal =925.227 grad(E)=1.400 E(BOND)=192.596 E(ANGL)=151.275 | | E(DIHE)=12.870 E(IMPR)=10.373 E(VDW )=111.261 E(ELEC)=336.853 | | E(HARM)=439.943 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=8.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5967.935 E(kin)=9239.789 temperature=515.513 | | Etotal =-15207.724 grad(E)=34.043 E(BOND)=3175.086 E(ANGL)=2144.383 | | E(DIHE)=645.178 E(IMPR)=125.798 E(VDW )=1945.510 E(ELEC)=-25149.157 | | E(HARM)=1806.327 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=80.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5838.638 E(kin)=8994.617 temperature=501.835 | | Etotal =-14833.255 grad(E)=35.141 E(BOND)=3316.337 E(ANGL)=2258.163 | | E(DIHE)=653.667 E(IMPR)=132.311 E(VDW )=1958.263 E(ELEC)=-25169.783 | | E(HARM)=1916.164 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=83.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.482 E(kin)=104.239 temperature=5.816 | | Etotal =127.671 grad(E)=0.675 E(BOND)=130.295 E(ANGL)=65.072 | | E(DIHE)=6.475 E(IMPR)=4.049 E(VDW )=25.755 E(ELEC)=97.313 | | E(HARM)=46.664 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6161.472 E(kin)=8804.653 temperature=491.236 | | Etotal =-14966.125 grad(E)=34.854 E(BOND)=3279.286 E(ANGL)=2230.879 | | E(DIHE)=664.921 E(IMPR)=126.512 E(VDW )=1943.436 E(ELEC)=-25164.922 | | E(HARM)=1856.785 E(CDIH)=14.432 E(NCS )=0.000 E(NOE )=82.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1052.674 E(kin)=368.597 temperature=20.565 | | Etotal =807.461 grad(E)=1.270 E(BOND)=180.338 E(ANGL)=135.903 | | E(DIHE)=13.301 E(IMPR)=9.798 E(VDW )=97.588 E(ELEC)=295.767 | | E(HARM)=383.252 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=7.934 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.02711 0.02616 0.02826 ang. mom. [amu A/ps] :-319280.55352 80578.87278-133323.80418 kin. ener. [Kcal/mol] : 0.79694 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.00247 -0.01510 -0.00707 ang. mom. [amu A/ps] : 106199.37384-222561.05691 -71596.76253 kin. ener. [Kcal/mol] : 0.10204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 803165 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)=-6661.342 E(kin)=9062.352 temperature=505.614 | | Etotal =-15723.694 grad(E)=33.613 E(BOND)=3175.086 E(ANGL)=2144.383 | | E(DIHE)=1935.535 E(IMPR)=125.798 E(VDW )=1945.510 E(ELEC)=-25149.157 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=80.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5344.361 E(kin)=8839.606 temperature=493.186 | | Etotal =-14183.968 grad(E)=35.007 E(BOND)=3288.157 E(ANGL)=2531.722 | | E(DIHE)=1835.109 E(IMPR)=167.496 E(VDW )=1626.274 E(ELEC)=-23741.091 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=88.332 | | 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)=-6020.659 E(kin)=8794.685 temperature=490.680 | | Etotal =-14815.343 grad(E)=34.216 E(BOND)=3238.213 E(ANGL)=2369.916 | | E(DIHE)=1870.809 E(IMPR)=144.327 E(VDW )=1939.596 E(ELEC)=-24486.933 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=89.031 | | 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)=474.568 E(kin)=120.680 temperature=6.733 | | Etotal =486.200 grad(E)=0.637 E(BOND)=94.938 E(ANGL)=102.389 | | E(DIHE)=26.415 E(IMPR)=12.958 E(VDW )=148.051 E(ELEC)=457.735 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=9.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4579.283 E(kin)=8810.781 temperature=491.578 | | Etotal =-13390.063 grad(E)=36.362 E(BOND)=3314.024 E(ANGL)=2702.561 | | E(DIHE)=1870.411 E(IMPR)=185.453 E(VDW )=769.252 E(ELEC)=-22335.148 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=82.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4935.937 E(kin)=8871.932 temperature=494.990 | | Etotal =-13807.869 grad(E)=35.183 E(BOND)=3329.406 E(ANGL)=2544.612 | | E(DIHE)=1854.310 E(IMPR)=172.640 E(VDW )=1178.722 E(ELEC)=-22999.353 | | E(HARM)=0.000 E(CDIH)=23.216 E(NCS )=0.000 E(NOE )=88.578 | | 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)=240.776 E(kin)=98.987 temperature=5.523 | | Etotal =254.144 grad(E)=0.704 E(BOND)=72.942 E(ANGL)=80.002 | | E(DIHE)=13.615 E(IMPR)=8.277 E(VDW )=236.024 E(ELEC)=420.567 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5478.298 E(kin)=8833.308 temperature=492.835 | | Etotal =-14311.606 grad(E)=34.699 E(BOND)=3283.810 E(ANGL)=2457.264 | | E(DIHE)=1862.560 E(IMPR)=158.484 E(VDW )=1559.159 E(ELEC)=-23743.143 | | E(HARM)=0.000 E(CDIH)=21.456 E(NCS )=0.000 E(NOE )=88.805 | | 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 100 steps ----------------------- | E(kin)+E(total)=660.113 E(kin)=116.931 temperature=6.524 | | Etotal =635.800 grad(E)=0.827 E(BOND)=96.156 E(ANGL)=126.774 | | E(DIHE)=22.574 E(IMPR)=17.850 E(VDW )=428.422 E(ELEC)=863.957 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=7.364 | | 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 791507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4017.286 E(kin)=8854.329 temperature=494.008 | | Etotal =-12871.616 grad(E)=36.913 E(BOND)=3335.614 E(ANGL)=2783.089 | | E(DIHE)=1857.833 E(IMPR)=195.543 E(VDW )=650.206 E(ELEC)=-21824.042 | | E(HARM)=0.000 E(CDIH)=28.301 E(NCS )=0.000 E(NOE )=101.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4331.438 E(kin)=8896.501 temperature=496.360 | | Etotal =-13227.939 grad(E)=35.726 E(BOND)=3369.012 E(ANGL)=2647.619 | | E(DIHE)=1865.912 E(IMPR)=188.166 E(VDW )=692.168 E(ELEC)=-22102.280 | | E(HARM)=0.000 E(CDIH)=21.454 E(NCS )=0.000 E(NOE )=90.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.601 E(kin)=113.581 temperature=6.337 | | Etotal =204.571 grad(E)=0.866 E(BOND)=72.055 E(ANGL)=92.842 | | E(DIHE)=8.939 E(IMPR)=7.306 E(VDW )=34.887 E(ELEC)=159.467 | | E(HARM)=0.000 E(CDIH)=6.707 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5096.011 E(kin)=8854.372 temperature=494.010 | | Etotal =-13950.384 grad(E)=35.042 E(BOND)=3312.210 E(ANGL)=2520.716 | | E(DIHE)=1863.677 E(IMPR)=168.378 E(VDW )=1270.162 E(ELEC)=-23196.189 | | E(HARM)=0.000 E(CDIH)=21.455 E(NCS )=0.000 E(NOE )=89.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=768.739 E(kin)=119.595 temperature=6.673 | | Etotal =737.840 grad(E)=0.970 E(BOND)=97.508 E(ANGL)=147.105 | | E(DIHE)=19.206 E(IMPR)=20.639 E(VDW )=538.338 E(ELEC)=1050.909 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=6.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3994.858 E(kin)=8962.735 temperature=500.056 | | Etotal =-12957.593 grad(E)=36.024 E(BOND)=3386.772 E(ANGL)=2694.856 | | E(DIHE)=1848.858 E(IMPR)=206.074 E(VDW )=655.186 E(ELEC)=-21861.233 | | E(HARM)=0.000 E(CDIH)=22.548 E(NCS )=0.000 E(NOE )=89.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4005.612 E(kin)=8961.369 temperature=499.980 | | Etotal =-12966.982 grad(E)=36.017 E(BOND)=3406.257 E(ANGL)=2668.838 | | E(DIHE)=1856.702 E(IMPR)=194.917 E(VDW )=626.362 E(ELEC)=-21837.507 | | E(HARM)=0.000 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=95.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.676 E(kin)=95.270 temperature=5.315 | | Etotal =103.583 grad(E)=0.758 E(BOND)=68.148 E(ANGL)=91.967 | | E(DIHE)=7.783 E(IMPR)=14.504 E(VDW )=32.641 E(ELEC)=56.151 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=3.949 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4823.411 E(kin)=8881.122 temperature=495.502 | | Etotal =-13704.533 grad(E)=35.285 E(BOND)=3335.722 E(ANGL)=2557.746 | | E(DIHE)=1861.933 E(IMPR)=175.013 E(VDW )=1109.212 E(ELEC)=-22856.518 | | E(HARM)=0.000 E(CDIH)=21.517 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 200 steps ----------------------- | E(kin)+E(total)=816.241 E(kin)=123.056 temperature=6.866 | | Etotal =769.620 grad(E)=1.014 E(BOND)=99.751 E(ANGL)=149.860 | | E(DIHE)=17.347 E(IMPR)=22.453 E(VDW )=543.449 E(ELEC)=1084.077 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=6.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3997.609 E(kin)=9076.515 temperature=506.404 | | Etotal =-13074.124 grad(E)=35.239 E(BOND)=3385.774 E(ANGL)=2604.426 | | E(DIHE)=1835.046 E(IMPR)=192.355 E(VDW )=679.730 E(ELEC)=-21894.817 | | E(HARM)=0.000 E(CDIH)=16.839 E(NCS )=0.000 E(NOE )=106.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3927.591 E(kin)=8961.448 temperature=499.984 | | Etotal =-12889.039 grad(E)=36.125 E(BOND)=3428.763 E(ANGL)=2673.681 | | E(DIHE)=1853.307 E(IMPR)=192.938 E(VDW )=678.580 E(ELEC)=-21827.744 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=91.555 | | 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)=44.454 E(kin)=100.615 temperature=5.614 | | Etotal =113.248 grad(E)=0.742 E(BOND)=65.708 E(ANGL)=81.114 | | E(DIHE)=12.374 E(IMPR)=8.753 E(VDW )=17.807 E(ELEC)=48.413 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=10.957 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4644.247 E(kin)=8897.187 temperature=496.399 | | Etotal =-13541.434 grad(E)=35.453 E(BOND)=3354.330 E(ANGL)=2580.933 | | E(DIHE)=1860.208 E(IMPR)=178.598 E(VDW )=1023.086 E(ELEC)=-22650.764 | | E(HARM)=0.000 E(CDIH)=21.190 E(NCS )=0.000 E(NOE )=90.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=813.507 E(kin)=123.172 temperature=6.872 | | Etotal =763.428 grad(E)=1.022 E(BOND)=101.039 E(ANGL)=146.400 | | E(DIHE)=16.830 E(IMPR)=21.680 E(VDW )=515.756 E(ELEC)=1053.559 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=7.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3899.218 E(kin)=8940.328 temperature=498.806 | | Etotal =-12839.546 grad(E)=35.785 E(BOND)=3479.121 E(ANGL)=2632.875 | | E(DIHE)=1866.802 E(IMPR)=202.707 E(VDW )=735.088 E(ELEC)=-21882.159 | | E(HARM)=0.000 E(CDIH)=39.719 E(NCS )=0.000 E(NOE )=86.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.635 E(kin)=8947.231 temperature=499.191 | | Etotal =-12872.867 grad(E)=36.101 E(BOND)=3412.377 E(ANGL)=2691.725 | | E(DIHE)=1862.856 E(IMPR)=195.359 E(VDW )=701.765 E(ELEC)=-21856.524 | | E(HARM)=0.000 E(CDIH)=22.679 E(NCS )=0.000 E(NOE )=96.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.994 E(kin)=76.867 temperature=4.289 | | Etotal =82.190 grad(E)=0.527 E(BOND)=60.309 E(ANGL)=57.290 | | E(DIHE)=13.121 E(IMPR)=6.745 E(VDW )=18.063 E(ELEC)=38.072 | | E(HARM)=0.000 E(CDIH)=6.725 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4524.479 E(kin)=8905.528 temperature=496.864 | | Etotal =-13430.006 grad(E)=35.561 E(BOND)=3364.005 E(ANGL)=2599.399 | | E(DIHE)=1860.649 E(IMPR)=181.391 E(VDW )=969.532 E(ELEC)=-22518.390 | | E(HARM)=0.000 E(CDIH)=21.438 E(NCS )=0.000 E(NOE )=91.970 | | 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 300 steps ----------------------- | E(kin)+E(total)=789.556 E(kin)=118.217 temperature=6.596 | | Etotal =740.872 grad(E)=0.987 E(BOND)=97.885 E(ANGL)=141.819 | | E(DIHE)=16.301 E(IMPR)=20.936 E(VDW )=485.864 E(ELEC)=1006.402 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=8.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3912.406 E(kin)=8925.429 temperature=497.974 | | Etotal =-12837.835 grad(E)=36.020 E(BOND)=3471.178 E(ANGL)=2690.559 | | E(DIHE)=1873.450 E(IMPR)=204.136 E(VDW )=721.488 E(ELEC)=-21899.477 | | E(HARM)=0.000 E(CDIH)=18.944 E(NCS )=0.000 E(NOE )=81.886 | | 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)=-3872.541 E(kin)=8964.362 temperature=500.147 | | Etotal =-12836.903 grad(E)=36.097 E(BOND)=3415.872 E(ANGL)=2673.172 | | E(DIHE)=1866.307 E(IMPR)=192.364 E(VDW )=751.073 E(ELEC)=-21849.361 | | E(HARM)=0.000 E(CDIH)=22.497 E(NCS )=0.000 E(NOE )=91.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.614 E(kin)=51.953 temperature=2.899 | | Etotal =62.332 grad(E)=0.242 E(BOND)=55.358 E(ANGL)=35.165 | | E(DIHE)=6.301 E(IMPR)=5.742 E(VDW )=12.745 E(ELEC)=61.009 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=7.607 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4431.345 E(kin)=8913.933 temperature=497.333 | | Etotal =-13345.277 grad(E)=35.638 E(BOND)=3371.414 E(ANGL)=2609.938 | | E(DIHE)=1861.458 E(IMPR)=182.959 E(VDW )=938.324 E(ELEC)=-22422.815 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=91.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=765.897 E(kin)=113.085 temperature=6.309 | | Etotal =717.013 grad(E)=0.938 E(BOND)=94.762 E(ANGL)=134.471 | | E(DIHE)=15.406 E(IMPR)=19.878 E(VDW )=456.298 E(ELEC)=960.985 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=8.365 | | 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 757568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3834.438 E(kin)=9044.259 temperature=504.604 | | Etotal =-12878.697 grad(E)=35.881 E(BOND)=3383.268 E(ANGL)=2656.638 | | E(DIHE)=1865.758 E(IMPR)=172.139 E(VDW )=730.106 E(ELEC)=-21815.697 | | E(HARM)=0.000 E(CDIH)=22.466 E(NCS )=0.000 E(NOE )=106.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3876.345 E(kin)=8954.932 temperature=499.620 | | Etotal =-12831.278 grad(E)=36.094 E(BOND)=3405.977 E(ANGL)=2673.696 | | E(DIHE)=1853.277 E(IMPR)=188.560 E(VDW )=679.047 E(ELEC)=-21744.665 | | E(HARM)=0.000 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=92.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.399 E(kin)=45.030 temperature=2.512 | | Etotal =46.239 grad(E)=0.177 E(BOND)=44.376 E(ANGL)=43.394 | | E(DIHE)=16.227 E(IMPR)=7.137 E(VDW )=38.179 E(ELEC)=60.770 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=7.078 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4361.970 E(kin)=8919.058 temperature=497.619 | | Etotal =-13281.027 grad(E)=35.695 E(BOND)=3375.735 E(ANGL)=2617.907 | | E(DIHE)=1860.435 E(IMPR)=183.659 E(VDW )=905.914 E(ELEC)=-22338.046 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=91.915 | | 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 400 steps ----------------------- | E(kin)+E(total)=739.595 E(kin)=107.829 temperature=6.016 | | Etotal =692.104 grad(E)=0.892 E(BOND)=90.743 E(ANGL)=128.461 | | E(DIHE)=15.745 E(IMPR)=18.856 E(VDW )=435.565 E(ELEC)=926.724 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=8.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3770.780 E(kin)=8892.583 temperature=496.142 | | Etotal =-12663.363 grad(E)=36.274 E(BOND)=3474.726 E(ANGL)=2636.081 | | E(DIHE)=1837.043 E(IMPR)=207.552 E(VDW )=671.392 E(ELEC)=-21609.315 | | E(HARM)=0.000 E(CDIH)=20.585 E(NCS )=0.000 E(NOE )=98.573 | | 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)=-3838.577 E(kin)=8951.274 temperature=499.416 | | Etotal =-12789.851 grad(E)=36.115 E(BOND)=3405.504 E(ANGL)=2654.982 | | E(DIHE)=1855.424 E(IMPR)=189.305 E(VDW )=675.027 E(ELEC)=-21690.265 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=99.443 | | 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)=53.640 E(kin)=51.155 temperature=2.854 | | Etotal =76.379 grad(E)=0.219 E(BOND)=57.610 E(ANGL)=33.139 | | E(DIHE)=9.386 E(IMPR)=8.725 E(VDW )=19.506 E(ELEC)=77.692 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=6.681 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4303.815 E(kin)=8922.637 temperature=497.819 | | Etotal =-13226.452 grad(E)=35.741 E(BOND)=3379.042 E(ANGL)=2622.027 | | E(DIHE)=1859.878 E(IMPR)=184.286 E(VDW )=880.260 E(ELEC)=-22266.070 | | E(HARM)=0.000 E(CDIH)=21.373 E(NCS )=0.000 E(NOE )=92.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=716.658 E(kin)=103.578 temperature=5.779 | | Etotal =671.015 grad(E)=0.855 E(BOND)=88.179 E(ANGL)=122.173 | | E(DIHE)=15.253 E(IMPR)=18.101 E(VDW )=417.066 E(ELEC)=897.501 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=8.401 | | 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 749678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3787.320 E(kin)=8980.907 temperature=501.070 | | Etotal =-12768.227 grad(E)=35.850 E(BOND)=3417.580 E(ANGL)=2582.724 | | E(DIHE)=1837.507 E(IMPR)=182.073 E(VDW )=734.756 E(ELEC)=-21645.845 | | E(HARM)=0.000 E(CDIH)=21.687 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3740.794 E(kin)=8964.881 temperature=500.176 | | Etotal =-12705.675 grad(E)=36.185 E(BOND)=3404.764 E(ANGL)=2641.543 | | E(DIHE)=1856.358 E(IMPR)=192.891 E(VDW )=677.061 E(ELEC)=-21590.173 | | E(HARM)=0.000 E(CDIH)=17.622 E(NCS )=0.000 E(NOE )=94.259 | | 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)=31.181 E(kin)=35.670 temperature=1.990 | | Etotal =47.007 grad(E)=0.139 E(BOND)=35.351 E(ANGL)=37.856 | | E(DIHE)=10.664 E(IMPR)=7.202 E(VDW )=43.314 E(ELEC)=54.395 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=9.795 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4247.513 E(kin)=8926.862 temperature=498.054 | | Etotal =-13174.375 grad(E)=35.786 E(BOND)=3381.615 E(ANGL)=2623.978 | | E(DIHE)=1859.526 E(IMPR)=185.147 E(VDW )=859.940 E(ELEC)=-22198.481 | | E(HARM)=0.000 E(CDIH)=20.998 E(NCS )=0.000 E(NOE )=92.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=700.618 E(kin)=99.717 temperature=5.563 | | Etotal =655.640 grad(E)=0.823 E(BOND)=84.750 E(ANGL)=116.668 | | E(DIHE)=14.895 E(IMPR)=17.514 E(VDW )=400.567 E(ELEC)=875.425 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.562 | | 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 748278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3661.302 E(kin)=8920.956 temperature=497.725 | | Etotal =-12582.258 grad(E)=36.338 E(BOND)=3504.118 E(ANGL)=2652.609 | | E(DIHE)=1834.832 E(IMPR)=182.609 E(VDW )=675.803 E(ELEC)=-21548.618 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=95.937 | | 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)=-3752.048 E(kin)=8946.064 temperature=499.126 | | Etotal =-12698.112 grad(E)=36.168 E(BOND)=3417.551 E(ANGL)=2649.763 | | E(DIHE)=1835.411 E(IMPR)=182.164 E(VDW )=734.142 E(ELEC)=-21627.762 | | E(HARM)=0.000 E(CDIH)=19.605 E(NCS )=0.000 E(NOE )=91.014 | | 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)=39.999 E(kin)=43.171 temperature=2.409 | | Etotal =64.808 grad(E)=0.182 E(BOND)=38.219 E(ANGL)=49.495 | | E(DIHE)=6.285 E(IMPR)=4.119 E(VDW )=59.476 E(ELEC)=41.411 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=12.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4202.471 E(kin)=8928.607 temperature=498.152 | | Etotal =-13131.078 grad(E)=35.821 E(BOND)=3384.882 E(ANGL)=2626.323 | | E(DIHE)=1857.334 E(IMPR)=184.876 E(VDW )=848.504 E(ELEC)=-22146.597 | | E(HARM)=0.000 E(CDIH)=20.871 E(NCS )=0.000 E(NOE )=92.731 | | 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 550 steps ----------------------- | E(kin)+E(total)=683.136 E(kin)=96.122 temperature=5.363 | | Etotal =640.245 grad(E)=0.794 E(BOND)=82.275 E(ANGL)=112.479 | | E(DIHE)=15.917 E(IMPR)=16.767 E(VDW )=384.053 E(ELEC)=850.749 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3599.335 E(kin)=9023.483 temperature=503.445 | | Etotal =-12622.818 grad(E)=36.298 E(BOND)=3453.809 E(ANGL)=2626.765 | | E(DIHE)=1840.718 E(IMPR)=186.348 E(VDW )=670.980 E(ELEC)=-21532.329 | | E(HARM)=0.000 E(CDIH)=17.490 E(NCS )=0.000 E(NOE )=113.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3673.245 E(kin)=8956.889 temperature=499.730 | | Etotal =-12630.134 grad(E)=36.166 E(BOND)=3428.389 E(ANGL)=2678.556 | | E(DIHE)=1838.632 E(IMPR)=184.530 E(VDW )=640.735 E(ELEC)=-21517.131 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=95.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.386 E(kin)=51.043 temperature=2.848 | | Etotal =56.367 grad(E)=0.142 E(BOND)=39.960 E(ANGL)=38.545 | | E(DIHE)=4.199 E(IMPR)=8.923 E(VDW )=34.009 E(ELEC)=20.663 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=8.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4158.369 E(kin)=8930.964 temperature=498.283 | | Etotal =-13089.333 grad(E)=35.849 E(BOND)=3388.507 E(ANGL)=2630.675 | | E(DIHE)=1855.775 E(IMPR)=184.847 E(VDW )=831.190 E(ELEC)=-22094.142 | | E(HARM)=0.000 E(CDIH)=20.852 E(NCS )=0.000 E(NOE )=92.963 | | 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 600 steps ----------------------- | E(kin)+E(total)=670.256 E(kin)=93.529 temperature=5.218 | | Etotal =628.640 grad(E)=0.767 E(BOND)=80.515 E(ANGL)=109.222 | | E(DIHE)=16.138 E(IMPR)=16.259 E(VDW )=372.289 E(ELEC)=832.924 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3651.992 E(kin)=8852.569 temperature=493.909 | | Etotal =-12504.561 grad(E)=36.387 E(BOND)=3511.144 E(ANGL)=2650.195 | | E(DIHE)=1864.654 E(IMPR)=195.919 E(VDW )=689.633 E(ELEC)=-21542.296 | | E(HARM)=0.000 E(CDIH)=26.208 E(NCS )=0.000 E(NOE )=99.983 | | 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)=-3694.245 E(kin)=8963.879 temperature=500.120 | | Etotal =-12658.123 grad(E)=36.137 E(BOND)=3412.363 E(ANGL)=2636.842 | | E(DIHE)=1852.185 E(IMPR)=192.339 E(VDW )=658.828 E(ELEC)=-21537.601 | | E(HARM)=0.000 E(CDIH)=23.655 E(NCS )=0.000 E(NOE )=103.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.411 E(kin)=47.503 temperature=2.650 | | Etotal =50.116 grad(E)=0.187 E(BOND)=50.518 E(ANGL)=41.430 | | E(DIHE)=5.961 E(IMPR)=7.710 E(VDW )=26.662 E(ELEC)=22.901 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=9.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4122.667 E(kin)=8933.496 temperature=498.424 | | Etotal =-13056.163 grad(E)=35.871 E(BOND)=3390.342 E(ANGL)=2631.150 | | E(DIHE)=1855.499 E(IMPR)=185.423 E(VDW )=817.931 E(ELEC)=-22051.331 | | E(HARM)=0.000 E(CDIH)=21.068 E(NCS )=0.000 E(NOE )=93.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=655.784 E(kin)=91.243 temperature=5.091 | | Etotal =614.968 grad(E)=0.743 E(BOND)=78.872 E(ANGL)=105.577 | | E(DIHE)=15.622 E(IMPR)=15.892 E(VDW )=360.696 E(ELEC)=813.898 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=9.412 | | 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 749365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3559.023 E(kin)=8949.682 temperature=499.328 | | Etotal =-12508.705 grad(E)=36.525 E(BOND)=3465.017 E(ANGL)=2675.662 | | E(DIHE)=1855.441 E(IMPR)=184.906 E(VDW )=621.632 E(ELEC)=-21436.396 | | E(HARM)=0.000 E(CDIH)=23.776 E(NCS )=0.000 E(NOE )=101.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3588.276 E(kin)=8953.752 temperature=499.555 | | Etotal =-12542.029 grad(E)=36.263 E(BOND)=3422.238 E(ANGL)=2693.448 | | E(DIHE)=1842.271 E(IMPR)=184.010 E(VDW )=635.931 E(ELEC)=-21434.302 | | E(HARM)=0.000 E(CDIH)=20.992 E(NCS )=0.000 E(NOE )=93.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.018 E(kin)=36.030 temperature=2.010 | | Etotal =39.007 grad(E)=0.180 E(BOND)=54.886 E(ANGL)=31.597 | | E(DIHE)=10.218 E(IMPR)=4.917 E(VDW )=23.704 E(ELEC)=40.296 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=9.992 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4084.496 E(kin)=8934.943 temperature=498.505 | | Etotal =-13019.439 grad(E)=35.899 E(BOND)=3392.621 E(ANGL)=2635.600 | | E(DIHE)=1854.554 E(IMPR)=185.322 E(VDW )=804.931 E(ELEC)=-22007.257 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=93.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=646.769 E(kin)=88.603 temperature=4.943 | | Etotal =607.300 grad(E)=0.725 E(BOND)=77.840 E(ANGL)=103.340 | | E(DIHE)=15.674 E(IMPR)=15.375 E(VDW )=350.779 E(ELEC)=800.301 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=9.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3773.639 E(kin)=9039.128 temperature=504.318 | | Etotal =-12812.767 grad(E)=35.961 E(BOND)=3375.928 E(ANGL)=2627.101 | | E(DIHE)=1826.965 E(IMPR)=181.978 E(VDW )=727.274 E(ELEC)=-21690.813 | | E(HARM)=0.000 E(CDIH)=42.520 E(NCS )=0.000 E(NOE )=96.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.950 E(kin)=8989.053 temperature=501.524 | | Etotal =-12649.003 grad(E)=36.173 E(BOND)=3405.973 E(ANGL)=2640.405 | | E(DIHE)=1834.692 E(IMPR)=192.726 E(VDW )=679.992 E(ELEC)=-21519.258 | | E(HARM)=0.000 E(CDIH)=23.050 E(NCS )=0.000 E(NOE )=93.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.962 E(kin)=51.874 temperature=2.894 | | Etotal =80.103 grad(E)=0.183 E(BOND)=43.448 E(ANGL)=25.924 | | E(DIHE)=8.693 E(IMPR)=7.750 E(VDW )=54.439 E(ELEC)=101.746 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=8.292 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4056.193 E(kin)=8938.550 temperature=498.706 | | Etotal =-12994.743 grad(E)=35.918 E(BOND)=3393.511 E(ANGL)=2635.920 | | E(DIHE)=1853.230 E(IMPR)=185.816 E(VDW )=796.602 E(ELEC)=-21974.724 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=93.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=633.944 E(kin)=87.686 temperature=4.892 | | Etotal =594.299 grad(E)=0.705 E(BOND)=76.106 E(ANGL)=100.067 | | E(DIHE)=16.090 E(IMPR)=15.101 E(VDW )=340.605 E(ELEC)=783.128 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=9.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3732.157 E(kin)=8884.107 temperature=495.669 | | Etotal =-12616.264 grad(E)=36.068 E(BOND)=3344.025 E(ANGL)=2634.063 | | E(DIHE)=1842.096 E(IMPR)=179.450 E(VDW )=736.826 E(ELEC)=-21458.401 | | E(HARM)=0.000 E(CDIH)=22.672 E(NCS )=0.000 E(NOE )=83.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.245 E(kin)=8953.425 temperature=499.536 | | Etotal =-12675.669 grad(E)=36.101 E(BOND)=3381.663 E(ANGL)=2649.775 | | E(DIHE)=1826.505 E(IMPR)=181.011 E(VDW )=723.596 E(ELEC)=-21553.672 | | E(HARM)=0.000 E(CDIH)=18.311 E(NCS )=0.000 E(NOE )=97.141 | | 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)=38.344 E(kin)=50.787 temperature=2.834 | | Etotal =54.434 grad(E)=0.156 E(BOND)=45.391 E(ANGL)=36.467 | | E(DIHE)=7.155 E(IMPR)=3.659 E(VDW )=28.313 E(ELEC)=47.400 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=8.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4035.321 E(kin)=8939.480 temperature=498.758 | | Etotal =-12974.801 grad(E)=35.929 E(BOND)=3392.770 E(ANGL)=2636.786 | | E(DIHE)=1851.560 E(IMPR)=185.515 E(VDW )=792.039 E(ELEC)=-21948.408 | | E(HARM)=0.000 E(CDIH)=21.014 E(NCS )=0.000 E(NOE )=93.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=619.188 E(kin)=85.921 temperature=4.794 | | Etotal =580.747 grad(E)=0.685 E(BOND)=74.613 E(ANGL)=97.375 | | E(DIHE)=16.963 E(IMPR)=14.696 E(VDW )=330.338 E(ELEC)=765.172 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3570.444 E(kin)=8989.379 temperature=501.542 | | Etotal =-12559.824 grad(E)=36.525 E(BOND)=3421.715 E(ANGL)=2624.946 | | E(DIHE)=1828.024 E(IMPR)=198.984 E(VDW )=789.288 E(ELEC)=-21525.314 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=91.321 | | 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)=-3602.073 E(kin)=8946.982 temperature=499.177 | | Etotal =-12549.055 grad(E)=36.159 E(BOND)=3395.079 E(ANGL)=2649.906 | | E(DIHE)=1836.195 E(IMPR)=183.679 E(VDW )=754.718 E(ELEC)=-21480.001 | | E(HARM)=0.000 E(CDIH)=19.356 E(NCS )=0.000 E(NOE )=92.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.166 E(kin)=57.331 temperature=3.199 | | Etotal =53.745 grad(E)=0.250 E(BOND)=54.432 E(ANGL)=40.231 | | E(DIHE)=7.620 E(IMPR)=9.760 E(VDW )=36.245 E(ELEC)=57.450 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=10.043 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4009.836 E(kin)=8939.921 temperature=498.783 | | Etotal =-12949.757 grad(E)=35.943 E(BOND)=3392.906 E(ANGL)=2637.558 | | E(DIHE)=1850.656 E(IMPR)=185.407 E(VDW )=789.844 E(ELEC)=-21920.855 | | E(HARM)=0.000 E(CDIH)=20.917 E(NCS )=0.000 E(NOE )=93.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=609.371 E(kin)=84.526 temperature=4.716 | | Etotal =572.393 grad(E)=0.670 E(BOND)=73.581 E(ANGL)=95.021 | | E(DIHE)=16.950 E(IMPR)=14.459 E(VDW )=320.716 E(ELEC)=750.592 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=9.415 | | 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 758710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3592.288 E(kin)=8980.533 temperature=501.049 | | Etotal =-12572.821 grad(E)=36.238 E(BOND)=3392.309 E(ANGL)=2692.656 | | E(DIHE)=1842.123 E(IMPR)=194.739 E(VDW )=605.704 E(ELEC)=-21403.470 | | E(HARM)=0.000 E(CDIH)=16.226 E(NCS )=0.000 E(NOE )=86.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3607.676 E(kin)=8962.353 temperature=500.034 | | Etotal =-12570.029 grad(E)=36.157 E(BOND)=3400.347 E(ANGL)=2666.668 | | E(DIHE)=1826.574 E(IMPR)=190.134 E(VDW )=692.008 E(ELEC)=-21461.379 | | E(HARM)=0.000 E(CDIH)=19.257 E(NCS )=0.000 E(NOE )=96.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.317 E(kin)=44.646 temperature=2.491 | | Etotal =49.545 grad(E)=0.186 E(BOND)=37.938 E(ANGL)=45.249 | | E(DIHE)=8.770 E(IMPR)=3.314 E(VDW )=48.879 E(ELEC)=44.361 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=8.612 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3987.494 E(kin)=8941.167 temperature=498.852 | | Etotal =-12928.661 grad(E)=35.955 E(BOND)=3393.319 E(ANGL)=2639.175 | | E(DIHE)=1849.318 E(IMPR)=185.670 E(VDW )=784.408 E(ELEC)=-21895.328 | | E(HARM)=0.000 E(CDIH)=20.825 E(NCS )=0.000 E(NOE )=93.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=599.361 E(kin)=82.975 temperature=4.629 | | Etotal =563.146 grad(E)=0.654 E(BOND)=72.085 E(ANGL)=93.196 | | E(DIHE)=17.494 E(IMPR)=14.115 E(VDW )=312.697 E(ELEC)=737.072 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=9.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3618.553 E(kin)=8950.717 temperature=499.385 | | Etotal =-12569.270 grad(E)=35.874 E(BOND)=3399.392 E(ANGL)=2676.553 | | E(DIHE)=1827.963 E(IMPR)=176.520 E(VDW )=675.387 E(ELEC)=-21431.716 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=89.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.386 E(kin)=8964.266 temperature=500.141 | | Etotal =-12570.652 grad(E)=36.126 E(BOND)=3394.817 E(ANGL)=2668.874 | | E(DIHE)=1818.021 E(IMPR)=187.179 E(VDW )=627.220 E(ELEC)=-21381.945 | | E(HARM)=0.000 E(CDIH)=20.397 E(NCS )=0.000 E(NOE )=94.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.296 E(kin)=52.381 temperature=2.922 | | Etotal =61.427 grad(E)=0.240 E(BOND)=54.199 E(ANGL)=40.674 | | E(DIHE)=9.288 E(IMPR)=4.767 E(VDW )=31.078 E(ELEC)=36.706 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3967.435 E(kin)=8942.383 temperature=498.920 | | Etotal =-12909.818 grad(E)=35.964 E(BOND)=3393.398 E(ANGL)=2640.738 | | E(DIHE)=1847.671 E(IMPR)=185.749 E(VDW )=776.135 E(ELEC)=-21868.308 | | E(HARM)=0.000 E(CDIH)=20.802 E(NCS )=0.000 E(NOE )=93.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=589.612 E(kin)=81.814 temperature=4.565 | | Etotal =554.104 grad(E)=0.640 E(BOND)=71.256 E(ANGL)=91.430 | | E(DIHE)=18.529 E(IMPR)=13.786 E(VDW )=306.457 E(ELEC)=726.564 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=9.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3548.033 E(kin)=8934.384 temperature=498.474 | | Etotal =-12482.417 grad(E)=36.435 E(BOND)=3394.063 E(ANGL)=2653.282 | | E(DIHE)=1824.864 E(IMPR)=192.134 E(VDW )=786.595 E(ELEC)=-21454.007 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=100.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.064 E(kin)=8953.565 temperature=499.544 | | Etotal =-12505.629 grad(E)=36.149 E(BOND)=3401.904 E(ANGL)=2670.470 | | E(DIHE)=1827.313 E(IMPR)=194.912 E(VDW )=754.120 E(ELEC)=-21467.035 | | E(HARM)=0.000 E(CDIH)=19.121 E(NCS )=0.000 E(NOE )=93.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.383 E(kin)=52.309 temperature=2.918 | | Etotal =56.018 grad(E)=0.207 E(BOND)=38.685 E(ANGL)=41.336 | | E(DIHE)=7.172 E(IMPR)=6.623 E(VDW )=23.803 E(ELEC)=25.142 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=8.600 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3946.667 E(kin)=8942.942 temperature=498.952 | | Etotal =-12889.609 grad(E)=35.973 E(BOND)=3393.824 E(ANGL)=2642.225 | | E(DIHE)=1846.653 E(IMPR)=186.208 E(VDW )=775.035 E(ELEC)=-21848.245 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=93.974 | | 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 1000 steps ----------------------- | E(kin)+E(total)=581.826 E(kin)=80.632 temperature=4.499 | | Etotal =547.355 grad(E)=0.627 E(BOND)=70.013 E(ANGL)=89.827 | | E(DIHE)=18.666 E(IMPR)=13.665 E(VDW )=298.783 E(ELEC)=713.568 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3525.706 E(kin)=9020.973 temperature=503.305 | | Etotal =-12546.679 grad(E)=36.148 E(BOND)=3348.182 E(ANGL)=2632.922 | | E(DIHE)=1815.752 E(IMPR)=204.745 E(VDW )=625.349 E(ELEC)=-21293.296 | | E(HARM)=0.000 E(CDIH)=16.595 E(NCS )=0.000 E(NOE )=103.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3543.249 E(kin)=8960.780 temperature=499.947 | | Etotal =-12504.029 grad(E)=36.186 E(BOND)=3402.948 E(ANGL)=2638.175 | | E(DIHE)=1807.142 E(IMPR)=190.897 E(VDW )=684.267 E(ELEC)=-21347.008 | | E(HARM)=0.000 E(CDIH)=18.888 E(NCS )=0.000 E(NOE )=100.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.056 E(kin)=52.400 temperature=2.924 | | Etotal =52.587 grad(E)=0.224 E(BOND)=41.709 E(ANGL)=36.994 | | E(DIHE)=11.940 E(IMPR)=6.227 E(VDW )=40.119 E(ELEC)=50.605 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=9.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3927.457 E(kin)=8943.792 temperature=498.999 | | Etotal =-12871.248 grad(E)=35.983 E(BOND)=3394.258 E(ANGL)=2642.032 | | E(DIHE)=1844.771 E(IMPR)=186.431 E(VDW )=770.712 E(ELEC)=-21824.376 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=94.293 | | 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 1050 steps ----------------------- | E(kin)+E(total)=574.282 E(kin)=79.606 temperature=4.441 | | Etotal =540.560 grad(E)=0.616 E(BOND)=68.957 E(ANGL)=88.037 | | E(DIHE)=20.234 E(IMPR)=13.442 E(VDW )=292.354 E(ELEC)=704.592 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=9.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3642.949 E(kin)=9066.615 temperature=505.852 | | Etotal =-12709.564 grad(E)=35.872 E(BOND)=3357.259 E(ANGL)=2644.908 | | E(DIHE)=1819.517 E(IMPR)=180.342 E(VDW )=668.556 E(ELEC)=-21491.326 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=90.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3582.744 E(kin)=8978.120 temperature=500.914 | | Etotal =-12560.864 grad(E)=36.101 E(BOND)=3387.596 E(ANGL)=2632.633 | | E(DIHE)=1816.093 E(IMPR)=189.581 E(VDW )=696.246 E(ELEC)=-21397.118 | | E(HARM)=0.000 E(CDIH)=20.357 E(NCS )=0.000 E(NOE )=93.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.422 E(kin)=53.547 temperature=2.988 | | Etotal =58.440 grad(E)=0.206 E(BOND)=43.110 E(ANGL)=44.205 | | E(DIHE)=11.894 E(IMPR)=8.287 E(VDW )=63.948 E(ELEC)=60.620 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3911.788 E(kin)=8945.352 temperature=499.086 | | Etotal =-12857.140 grad(E)=35.988 E(BOND)=3393.955 E(ANGL)=2641.605 | | E(DIHE)=1843.468 E(IMPR)=186.574 E(VDW )=767.327 E(ELEC)=-21804.955 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=94.268 | | 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 1100 steps ----------------------- | E(kin)+E(total)=565.676 E(kin)=78.934 temperature=4.404 | | Etotal =532.220 grad(E)=0.603 E(BOND)=68.010 E(ANGL)=86.550 | | E(DIHE)=20.807 E(IMPR)=13.268 E(VDW )=286.378 E(ELEC)=694.241 | | E(HARM)=0.000 E(CDIH)=5.410 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 | ------------------------------------------------------------------------------- NBONDS: found 763576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3708.924 E(kin)=9008.220 temperature=502.594 | | Etotal =-12717.144 grad(E)=35.519 E(BOND)=3377.653 E(ANGL)=2539.069 | | E(DIHE)=1806.322 E(IMPR)=183.558 E(VDW )=596.554 E(ELEC)=-21351.107 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=109.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3728.680 E(kin)=8966.641 temperature=500.274 | | Etotal =-12695.321 grad(E)=35.959 E(BOND)=3375.373 E(ANGL)=2611.460 | | E(DIHE)=1810.487 E(IMPR)=179.849 E(VDW )=680.479 E(ELEC)=-21469.678 | | E(HARM)=0.000 E(CDIH)=18.165 E(NCS )=0.000 E(NOE )=98.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.925 E(kin)=55.574 temperature=3.101 | | Etotal =55.495 grad(E)=0.299 E(BOND)=32.402 E(ANGL)=58.783 | | E(DIHE)=9.578 E(IMPR)=3.727 E(VDW )=31.991 E(ELEC)=58.313 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=6.782 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3903.827 E(kin)=8946.278 temperature=499.138 | | Etotal =-12850.104 grad(E)=35.987 E(BOND)=3393.147 E(ANGL)=2640.294 | | E(DIHE)=1842.034 E(IMPR)=186.282 E(VDW )=763.551 E(ELEC)=-21790.378 | | E(HARM)=0.000 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=94.454 | | 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 1150 steps ----------------------- | E(kin)+E(total)=554.527 E(kin)=78.184 temperature=4.362 | | Etotal =521.695 grad(E)=0.594 E(BOND)=66.964 E(ANGL)=85.751 | | E(DIHE)=21.525 E(IMPR)=13.071 E(VDW )=280.721 E(ELEC)=682.524 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=9.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3556.711 E(kin)=8961.744 temperature=500.000 | | Etotal =-12518.454 grad(E)=35.933 E(BOND)=3438.522 E(ANGL)=2641.310 | | E(DIHE)=1833.711 E(IMPR)=200.095 E(VDW )=649.192 E(ELEC)=-21393.332 | | E(HARM)=0.000 E(CDIH)=21.579 E(NCS )=0.000 E(NOE )=90.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3608.194 E(kin)=8943.150 temperature=498.963 | | Etotal =-12551.344 grad(E)=36.019 E(BOND)=3378.123 E(ANGL)=2631.529 | | E(DIHE)=1822.389 E(IMPR)=186.112 E(VDW )=651.825 E(ELEC)=-21333.792 | | E(HARM)=0.000 E(CDIH)=20.060 E(NCS )=0.000 E(NOE )=92.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.328 E(kin)=63.632 temperature=3.550 | | Etotal =82.468 grad(E)=0.352 E(BOND)=46.878 E(ANGL)=46.494 | | E(DIHE)=17.437 E(IMPR)=6.576 E(VDW )=34.254 E(ELEC)=44.367 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=7.787 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3891.509 E(kin)=8946.147 temperature=499.130 | | Etotal =-12837.656 grad(E)=35.988 E(BOND)=3392.521 E(ANGL)=2639.929 | | E(DIHE)=1841.215 E(IMPR)=186.275 E(VDW )=758.896 E(ELEC)=-21771.354 | | E(HARM)=0.000 E(CDIH)=20.493 E(NCS )=0.000 E(NOE )=94.369 | | 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 1200 steps ----------------------- | E(kin)+E(total)=546.205 E(kin)=77.635 temperature=4.331 | | Etotal =514.463 grad(E)=0.586 E(BOND)=66.317 E(ANGL)=84.499 | | E(DIHE)=21.728 E(IMPR)=12.866 E(VDW )=275.805 E(ELEC)=674.415 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=9.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3714.410 E(kin)=8942.237 temperature=498.912 | | Etotal =-12656.647 grad(E)=36.025 E(BOND)=3374.734 E(ANGL)=2572.602 | | E(DIHE)=1808.240 E(IMPR)=194.415 E(VDW )=496.862 E(ELEC)=-21214.146 | | E(HARM)=0.000 E(CDIH)=26.073 E(NCS )=0.000 E(NOE )=84.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3648.282 E(kin)=8981.948 temperature=501.128 | | Etotal =-12630.230 grad(E)=35.966 E(BOND)=3360.047 E(ANGL)=2616.981 | | E(DIHE)=1820.526 E(IMPR)=198.846 E(VDW )=568.397 E(ELEC)=-21316.323 | | E(HARM)=0.000 E(CDIH)=20.190 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)=49.854 E(kin)=58.814 temperature=3.281 | | Etotal =70.488 grad(E)=0.352 E(BOND)=37.882 E(ANGL)=67.689 | | E(DIHE)=10.517 E(IMPR)=5.322 E(VDW )=52.669 E(ELEC)=88.607 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=10.683 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3881.780 E(kin)=8947.579 temperature=499.210 | | Etotal =-12829.359 grad(E)=35.988 E(BOND)=3391.222 E(ANGL)=2639.011 | | E(DIHE)=1840.388 E(IMPR)=186.777 E(VDW )=751.276 E(ELEC)=-21753.152 | | E(HARM)=0.000 E(CDIH)=20.481 E(NCS )=0.000 E(NOE )=94.638 | | 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 1250 steps ----------------------- | E(kin)+E(total)=537.380 E(kin)=77.290 temperature=4.312 | | Etotal =505.902 grad(E)=0.578 E(BOND)=65.726 E(ANGL)=84.011 | | E(DIHE)=21.773 E(IMPR)=12.889 E(VDW )=273.002 E(ELEC)=667.013 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=9.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3619.096 E(kin)=8928.627 temperature=498.153 | | Etotal =-12547.723 grad(E)=36.178 E(BOND)=3409.452 E(ANGL)=2589.081 | | E(DIHE)=1831.933 E(IMPR)=209.732 E(VDW )=635.323 E(ELEC)=-21327.597 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=86.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3626.711 E(kin)=8950.504 temperature=499.373 | | Etotal =-12577.216 grad(E)=36.000 E(BOND)=3377.198 E(ANGL)=2608.548 | | E(DIHE)=1816.154 E(IMPR)=189.719 E(VDW )=590.465 E(ELEC)=-21266.929 | | E(HARM)=0.000 E(CDIH)=18.765 E(NCS )=0.000 E(NOE )=88.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.754 E(kin)=47.038 temperature=2.624 | | Etotal =57.927 grad(E)=0.266 E(BOND)=33.339 E(ANGL)=42.853 | | E(DIHE)=10.426 E(IMPR)=6.216 E(VDW )=34.880 E(ELEC)=27.835 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=7.071 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3871.969 E(kin)=8947.692 temperature=499.217 | | Etotal =-12819.661 grad(E)=35.988 E(BOND)=3390.683 E(ANGL)=2637.839 | | E(DIHE)=1839.456 E(IMPR)=186.891 E(VDW )=745.091 E(ELEC)=-21734.452 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=94.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=529.305 E(kin)=76.350 temperature=4.260 | | Etotal =498.571 grad(E)=0.569 E(BOND)=64.837 E(ANGL)=83.014 | | E(DIHE)=21.949 E(IMPR)=12.710 E(VDW )=269.568 E(ELEC)=660.733 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3690.067 E(kin)=8976.444 temperature=500.821 | | Etotal =-12666.511 grad(E)=36.095 E(BOND)=3364.245 E(ANGL)=2598.759 | | E(DIHE)=1791.589 E(IMPR)=197.378 E(VDW )=580.064 E(ELEC)=-21294.168 | | E(HARM)=0.000 E(CDIH)=20.634 E(NCS )=0.000 E(NOE )=74.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.574 E(kin)=8971.306 temperature=500.534 | | Etotal =-12609.880 grad(E)=36.017 E(BOND)=3385.429 E(ANGL)=2605.437 | | E(DIHE)=1823.129 E(IMPR)=195.784 E(VDW )=663.542 E(ELEC)=-21395.552 | | E(HARM)=0.000 E(CDIH)=20.405 E(NCS )=0.000 E(NOE )=91.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.573 E(kin)=64.926 temperature=3.622 | | Etotal =82.990 grad(E)=0.218 E(BOND)=65.920 E(ANGL)=45.943 | | E(DIHE)=12.491 E(IMPR)=9.676 E(VDW )=50.095 E(ELEC)=62.862 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=10.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3863.325 E(kin)=8948.566 temperature=499.265 | | Etotal =-12811.891 grad(E)=35.989 E(BOND)=3390.488 E(ANGL)=2636.639 | | E(DIHE)=1838.851 E(IMPR)=187.220 E(VDW )=742.071 E(ELEC)=-21721.900 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=94.325 | | 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 1350 steps ----------------------- | E(kin)+E(total)=521.387 E(kin)=76.088 temperature=4.245 | | Etotal =491.112 grad(E)=0.560 E(BOND)=64.885 E(ANGL)=82.169 | | E(DIHE)=21.890 E(IMPR)=12.722 E(VDW )=265.152 E(ELEC)=651.645 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=9.346 | | 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 762878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3610.093 E(kin)=8864.616 temperature=494.581 | | Etotal =-12474.709 grad(E)=36.338 E(BOND)=3408.390 E(ANGL)=2645.352 | | E(DIHE)=1821.642 E(IMPR)=177.141 E(VDW )=552.486 E(ELEC)=-21210.113 | | E(HARM)=0.000 E(CDIH)=32.863 E(NCS )=0.000 E(NOE )=97.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3625.343 E(kin)=8950.060 temperature=499.349 | | Etotal =-12575.403 grad(E)=36.043 E(BOND)=3372.728 E(ANGL)=2608.292 | | E(DIHE)=1803.113 E(IMPR)=188.813 E(VDW )=570.444 E(ELEC)=-21240.314 | | E(HARM)=0.000 E(CDIH)=24.503 E(NCS )=0.000 E(NOE )=97.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.441 E(kin)=49.202 temperature=2.745 | | Etotal =55.714 grad(E)=0.223 E(BOND)=52.438 E(ANGL)=37.593 | | E(DIHE)=8.694 E(IMPR)=6.684 E(VDW )=30.031 E(ELEC)=37.390 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=11.634 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3854.826 E(kin)=8948.620 temperature=499.268 | | Etotal =-12803.445 grad(E)=35.991 E(BOND)=3389.854 E(ANGL)=2635.627 | | E(DIHE)=1837.575 E(IMPR)=187.277 E(VDW )=735.941 E(ELEC)=-21704.700 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=94.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=513.945 E(kin)=75.294 temperature=4.201 | | Etotal =484.370 grad(E)=0.552 E(BOND)=64.566 E(ANGL)=81.171 | | E(DIHE)=22.556 E(IMPR)=12.560 E(VDW )=262.376 E(ELEC)=646.152 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3559.811 E(kin)=9008.682 temperature=502.619 | | Etotal =-12568.493 grad(E)=35.792 E(BOND)=3345.698 E(ANGL)=2682.637 | | E(DIHE)=1799.887 E(IMPR)=197.429 E(VDW )=623.975 E(ELEC)=-21307.382 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=82.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3567.147 E(kin)=8958.462 temperature=499.817 | | Etotal =-12525.609 grad(E)=36.032 E(BOND)=3368.661 E(ANGL)=2637.566 | | E(DIHE)=1802.273 E(IMPR)=183.321 E(VDW )=609.976 E(ELEC)=-21231.440 | | E(HARM)=0.000 E(CDIH)=19.437 E(NCS )=0.000 E(NOE )=84.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.823 E(kin)=62.628 temperature=3.494 | | Etotal =65.699 grad(E)=0.276 E(BOND)=47.489 E(ANGL)=46.601 | | E(DIHE)=16.598 E(IMPR)=8.119 E(VDW )=34.338 E(ELEC)=31.507 | | E(HARM)=0.000 E(CDIH)=7.478 E(NCS )=0.000 E(NOE )=7.053 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3844.906 E(kin)=8948.959 temperature=499.287 | | Etotal =-12793.865 grad(E)=35.992 E(BOND)=3389.123 E(ANGL)=2635.694 | | E(DIHE)=1836.357 E(IMPR)=187.140 E(VDW )=731.598 E(ELEC)=-21688.381 | | E(HARM)=0.000 E(CDIH)=20.522 E(NCS )=0.000 E(NOE )=94.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=507.765 E(kin)=74.915 temperature=4.180 | | Etotal =478.793 grad(E)=0.545 E(BOND)=64.170 E(ANGL)=80.228 | | E(DIHE)=23.285 E(IMPR)=12.454 E(VDW )=258.914 E(ELEC)=640.786 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3378.914 E(kin)=8921.611 temperature=497.761 | | Etotal =-12300.526 grad(E)=36.386 E(BOND)=3488.375 E(ANGL)=2616.300 | | E(DIHE)=1820.835 E(IMPR)=202.573 E(VDW )=725.509 E(ELEC)=-21253.791 | | E(HARM)=0.000 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=87.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3489.380 E(kin)=8937.985 temperature=498.675 | | Etotal =-12427.366 grad(E)=36.145 E(BOND)=3377.155 E(ANGL)=2641.818 | | E(DIHE)=1807.170 E(IMPR)=201.386 E(VDW )=710.526 E(ELEC)=-21284.814 | | E(HARM)=0.000 E(CDIH)=20.614 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)=60.500 E(kin)=40.228 temperature=2.244 | | Etotal =75.972 grad(E)=0.235 E(BOND)=55.222 E(ANGL)=49.129 | | E(DIHE)=11.560 E(IMPR)=7.974 E(VDW )=43.002 E(ELEC)=34.899 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=8.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3833.055 E(kin)=8948.593 temperature=499.267 | | Etotal =-12781.648 grad(E)=35.998 E(BOND)=3388.724 E(ANGL)=2635.898 | | E(DIHE)=1835.384 E(IMPR)=187.615 E(VDW )=730.895 E(ELEC)=-21674.929 | | E(HARM)=0.000 E(CDIH)=20.525 E(NCS )=0.000 E(NOE )=94.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=503.415 E(kin)=74.047 temperature=4.131 | | Etotal =475.523 grad(E)=0.538 E(BOND)=63.928 E(ANGL)=79.396 | | E(DIHE)=23.580 E(IMPR)=12.593 E(VDW )=254.711 E(ELEC)=634.199 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=9.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3525.596 E(kin)=9088.720 temperature=507.085 | | Etotal =-12614.315 grad(E)=35.425 E(BOND)=3362.560 E(ANGL)=2490.076 | | E(DIHE)=1814.708 E(IMPR)=186.847 E(VDW )=513.754 E(ELEC)=-21086.962 | | E(HARM)=0.000 E(CDIH)=13.611 E(NCS )=0.000 E(NOE )=91.091 | | 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)=-3425.244 E(kin)=8981.710 temperature=501.114 | | Etotal =-12406.954 grad(E)=36.241 E(BOND)=3376.722 E(ANGL)=2648.705 | | E(DIHE)=1831.030 E(IMPR)=201.371 E(VDW )=634.644 E(ELEC)=-21217.616 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=96.582 | | 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)=30.606 E(kin)=68.130 temperature=3.801 | | Etotal =81.470 grad(E)=0.440 E(BOND)=54.717 E(ANGL)=64.960 | | E(DIHE)=10.176 E(IMPR)=8.222 E(VDW )=59.529 E(ELEC)=59.344 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3819.900 E(kin)=8949.662 temperature=499.326 | | Etotal =-12769.561 grad(E)=36.005 E(BOND)=3388.337 E(ANGL)=2636.311 | | E(DIHE)=1835.244 E(IMPR)=188.059 E(VDW )=727.790 E(ELEC)=-21660.177 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=94.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=500.473 E(kin)=74.095 temperature=4.134 | | Etotal =472.678 grad(E)=0.537 E(BOND)=63.687 E(ANGL)=79.004 | | E(DIHE)=23.281 E(IMPR)=12.711 E(VDW )=251.373 E(ELEC)=629.187 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=9.473 | | 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 766429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3575.213 E(kin)=9083.922 temperature=506.817 | | Etotal =-12659.135 grad(E)=35.823 E(BOND)=3334.777 E(ANGL)=2506.217 | | E(DIHE)=1828.933 E(IMPR)=188.719 E(VDW )=577.522 E(ELEC)=-21208.551 | | E(HARM)=0.000 E(CDIH)=26.098 E(NCS )=0.000 E(NOE )=87.151 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3537.413 E(kin)=8968.885 temperature=500.399 | | Etotal =-12506.298 grad(E)=36.070 E(BOND)=3372.307 E(ANGL)=2609.577 | | E(DIHE)=1822.898 E(IMPR)=185.386 E(VDW )=559.516 E(ELEC)=-21169.101 | | E(HARM)=0.000 E(CDIH)=19.791 E(NCS )=0.000 E(NOE )=93.327 | | 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)=29.736 E(kin)=60.833 temperature=3.394 | | Etotal =71.511 grad(E)=0.430 E(BOND)=64.077 E(ANGL)=63.887 | | E(DIHE)=6.422 E(IMPR)=4.041 E(VDW )=34.438 E(ELEC)=34.151 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3811.072 E(kin)=8950.262 temperature=499.360 | | Etotal =-12761.334 grad(E)=36.007 E(BOND)=3387.836 E(ANGL)=2635.475 | | E(DIHE)=1834.858 E(IMPR)=187.975 E(VDW )=722.532 E(ELEC)=-21644.831 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=94.283 | | 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 1600 steps ----------------------- | E(kin)+E(total)=495.065 E(kin)=73.792 temperature=4.117 | | Etotal =467.654 grad(E)=0.534 E(BOND)=63.760 E(ANGL)=78.713 | | E(DIHE)=23.043 E(IMPR)=12.540 E(VDW )=249.215 E(ELEC)=625.173 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=9.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3570.741 E(kin)=8902.564 temperature=496.699 | | Etotal =-12473.305 grad(E)=36.592 E(BOND)=3384.047 E(ANGL)=2591.156 | | E(DIHE)=1828.940 E(IMPR)=186.184 E(VDW )=624.221 E(ELEC)=-21222.100 | | E(HARM)=0.000 E(CDIH)=28.619 E(NCS )=0.000 E(NOE )=105.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.709 E(kin)=8959.674 temperature=499.885 | | Etotal =-12561.383 grad(E)=35.947 E(BOND)=3351.495 E(ANGL)=2585.073 | | E(DIHE)=1826.118 E(IMPR)=188.320 E(VDW )=601.736 E(ELEC)=-21231.424 | | E(HARM)=0.000 E(CDIH)=22.388 E(NCS )=0.000 E(NOE )=94.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.584 E(kin)=68.459 temperature=3.819 | | Etotal =75.153 grad(E)=0.421 E(BOND)=64.165 E(ANGL)=50.494 | | E(DIHE)=9.410 E(IMPR)=6.822 E(VDW )=13.546 E(ELEC)=38.551 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3804.728 E(kin)=8950.548 temperature=499.376 | | Etotal =-12755.275 grad(E)=36.006 E(BOND)=3386.735 E(ANGL)=2633.948 | | E(DIHE)=1834.593 E(IMPR)=187.986 E(VDW )=718.871 E(ELEC)=-21632.303 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=94.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=488.857 E(kin)=73.654 temperature=4.109 | | Etotal =461.973 grad(E)=0.531 E(BOND)=64.076 E(ANGL)=78.485 | | E(DIHE)=22.800 E(IMPR)=12.405 E(VDW )=246.293 E(ELEC)=619.730 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=9.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3720.817 E(kin)=8983.309 temperature=501.204 | | Etotal =-12704.126 grad(E)=35.673 E(BOND)=3211.833 E(ANGL)=2640.215 | | E(DIHE)=1781.305 E(IMPR)=187.637 E(VDW )=696.959 E(ELEC)=-21348.563 | | E(HARM)=0.000 E(CDIH)=25.870 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3655.066 E(kin)=8980.488 temperature=501.046 | | Etotal =-12635.555 grad(E)=35.807 E(BOND)=3344.386 E(ANGL)=2581.692 | | E(DIHE)=1808.984 E(IMPR)=189.660 E(VDW )=625.041 E(ELEC)=-21303.617 | | E(HARM)=0.000 E(CDIH)=23.078 E(NCS )=0.000 E(NOE )=95.223 | | 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)=40.610 E(kin)=53.088 temperature=2.962 | | Etotal =63.723 grad(E)=0.331 E(BOND)=73.911 E(ANGL)=48.243 | | E(DIHE)=17.416 E(IMPR)=6.974 E(VDW )=29.887 E(ELEC)=55.812 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=4.938 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3800.326 E(kin)=8951.428 temperature=499.425 | | Etotal =-12751.754 grad(E)=36.000 E(BOND)=3385.489 E(ANGL)=2632.411 | | E(DIHE)=1833.840 E(IMPR)=188.035 E(VDW )=716.112 E(ELEC)=-21622.636 | | E(HARM)=0.000 E(CDIH)=20.665 E(NCS )=0.000 E(NOE )=94.330 | | 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 1700 steps ----------------------- | E(kin)+E(total)=482.327 E(kin)=73.307 temperature=4.090 | | Etotal =455.709 grad(E)=0.527 E(BOND)=64.783 E(ANGL)=78.263 | | E(DIHE)=23.069 E(IMPR)=12.283 E(VDW )=243.216 E(ELEC)=613.143 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3653.844 E(kin)=8876.220 temperature=495.229 | | Etotal =-12530.065 grad(E)=36.211 E(BOND)=3320.274 E(ANGL)=2607.369 | | E(DIHE)=1810.721 E(IMPR)=191.696 E(VDW )=766.652 E(ELEC)=-21342.374 | | E(HARM)=0.000 E(CDIH)=18.732 E(NCS )=0.000 E(NOE )=96.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.710 E(kin)=8953.964 temperature=499.566 | | Etotal =-12664.674 grad(E)=35.732 E(BOND)=3334.231 E(ANGL)=2567.040 | | E(DIHE)=1802.009 E(IMPR)=191.644 E(VDW )=707.731 E(ELEC)=-21374.084 | | E(HARM)=0.000 E(CDIH)=19.490 E(NCS )=0.000 E(NOE )=87.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.788 E(kin)=72.172 temperature=4.027 | | Etotal =79.630 grad(E)=0.337 E(BOND)=60.396 E(ANGL)=47.554 | | E(DIHE)=7.885 E(IMPR)=4.089 E(VDW )=29.105 E(ELEC)=53.131 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=5.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3797.765 E(kin)=8951.501 temperature=499.429 | | Etotal =-12749.266 grad(E)=35.992 E(BOND)=3384.025 E(ANGL)=2630.543 | | E(DIHE)=1832.931 E(IMPR)=188.138 E(VDW )=715.872 E(ELEC)=-21615.534 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=94.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=475.662 E(kin)=73.276 temperature=4.088 | | Etotal =449.588 grad(E)=0.525 E(BOND)=65.223 E(ANGL)=78.316 | | E(DIHE)=23.385 E(IMPR)=12.141 E(VDW )=239.770 E(ELEC)=605.804 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=9.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3639.268 E(kin)=9034.190 temperature=504.042 | | Etotal =-12673.458 grad(E)=35.645 E(BOND)=3298.671 E(ANGL)=2577.785 | | E(DIHE)=1806.375 E(IMPR)=185.493 E(VDW )=652.816 E(ELEC)=-21299.559 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=93.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3560.621 E(kin)=8962.129 temperature=500.022 | | Etotal =-12522.750 grad(E)=35.875 E(BOND)=3342.646 E(ANGL)=2592.402 | | E(DIHE)=1808.772 E(IMPR)=190.520 E(VDW )=739.574 E(ELEC)=-21315.864 | | E(HARM)=0.000 E(CDIH)=19.695 E(NCS )=0.000 E(NOE )=99.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.847 E(kin)=69.680 temperature=3.888 | | Etotal =78.682 grad(E)=0.328 E(BOND)=45.278 E(ANGL)=46.253 | | E(DIHE)=8.811 E(IMPR)=6.700 E(VDW )=45.399 E(ELEC)=44.551 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=5.641 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3791.178 E(kin)=8951.796 temperature=499.445 | | Etotal =-12742.974 grad(E)=35.989 E(BOND)=3382.875 E(ANGL)=2629.484 | | E(DIHE)=1832.260 E(IMPR)=188.204 E(VDW )=716.531 E(ELEC)=-21607.210 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=94.277 | | 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 1800 steps ----------------------- | E(kin)+E(total)=470.688 E(kin)=73.199 temperature=4.084 | | Etotal =445.053 grad(E)=0.520 E(BOND)=65.108 E(ANGL)=77.857 | | E(DIHE)=23.444 E(IMPR)=12.029 E(VDW )=236.570 E(ELEC)=599.404 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=9.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3640.782 E(kin)=8987.982 temperature=501.464 | | Etotal =-12628.765 grad(E)=35.784 E(BOND)=3312.336 E(ANGL)=2539.350 | | E(DIHE)=1813.797 E(IMPR)=203.361 E(VDW )=623.144 E(ELEC)=-21255.895 | | E(HARM)=0.000 E(CDIH)=24.110 E(NCS )=0.000 E(NOE )=111.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.236 E(kin)=8961.162 temperature=499.968 | | Etotal =-12670.399 grad(E)=35.772 E(BOND)=3323.139 E(ANGL)=2575.262 | | E(DIHE)=1800.021 E(IMPR)=195.742 E(VDW )=619.644 E(ELEC)=-21307.354 | | E(HARM)=0.000 E(CDIH)=21.016 E(NCS )=0.000 E(NOE )=102.133 | | 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)=41.094 E(kin)=53.138 temperature=2.965 | | Etotal =63.674 grad(E)=0.184 E(BOND)=57.431 E(ANGL)=46.318 | | E(DIHE)=8.109 E(IMPR)=5.611 E(VDW )=24.595 E(ELEC)=38.605 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=7.895 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3788.963 E(kin)=8952.049 temperature=499.460 | | Etotal =-12741.012 grad(E)=35.983 E(BOND)=3381.261 E(ANGL)=2628.018 | | E(DIHE)=1831.388 E(IMPR)=188.408 E(VDW )=713.912 E(ELEC)=-21599.106 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=94.489 | | 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 1850 steps ----------------------- | E(kin)+E(total)=464.523 E(kin)=72.745 temperature=4.059 | | Etotal =439.280 grad(E)=0.515 E(BOND)=65.631 E(ANGL)=77.673 | | E(DIHE)=23.746 E(IMPR)=11.964 E(VDW )=233.914 E(ELEC)=593.278 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=9.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3747.897 E(kin)=9021.826 temperature=503.353 | | Etotal =-12769.724 grad(E)=35.420 E(BOND)=3313.366 E(ANGL)=2466.556 | | E(DIHE)=1817.833 E(IMPR)=198.534 E(VDW )=839.852 E(ELEC)=-21526.707 | | E(HARM)=0.000 E(CDIH)=19.417 E(NCS )=0.000 E(NOE )=101.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3704.479 E(kin)=8974.411 temperature=500.707 | | Etotal =-12678.890 grad(E)=35.768 E(BOND)=3304.396 E(ANGL)=2566.629 | | E(DIHE)=1814.216 E(IMPR)=194.830 E(VDW )=689.124 E(ELEC)=-21363.949 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=96.188 | | 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)=26.214 E(kin)=51.751 temperature=2.887 | | Etotal =54.106 grad(E)=0.277 E(BOND)=52.380 E(ANGL)=45.458 | | E(DIHE)=4.209 E(IMPR)=4.835 E(VDW )=85.521 E(ELEC)=105.399 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=7.623 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3786.740 E(kin)=8952.637 temperature=499.492 | | Etotal =-12739.377 grad(E)=35.977 E(BOND)=3379.238 E(ANGL)=2626.403 | | E(DIHE)=1830.936 E(IMPR)=188.577 E(VDW )=713.260 E(ELEC)=-21592.918 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=94.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=458.589 E(kin)=72.360 temperature=4.037 | | Etotal =433.664 grad(E)=0.512 E(BOND)=66.466 E(ANGL)=77.623 | | E(DIHE)=23.602 E(IMPR)=11.876 E(VDW )=231.267 E(ELEC)=586.878 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=9.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3618.195 E(kin)=8917.045 temperature=497.507 | | Etotal =-12535.240 grad(E)=35.891 E(BOND)=3297.253 E(ANGL)=2572.158 | | E(DIHE)=1817.365 E(IMPR)=198.083 E(VDW )=647.485 E(ELEC)=-21188.992 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=104.017 | | 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)=-3736.298 E(kin)=8945.085 temperature=499.071 | | Etotal =-12681.383 grad(E)=35.709 E(BOND)=3325.698 E(ANGL)=2572.497 | | E(DIHE)=1804.529 E(IMPR)=195.273 E(VDW )=728.169 E(ELEC)=-21427.160 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=100.597 | | 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)=42.743 E(kin)=60.523 temperature=3.377 | | Etotal =82.794 grad(E)=0.283 E(BOND)=69.477 E(ANGL)=50.221 | | E(DIHE)=9.113 E(IMPR)=5.247 E(VDW )=39.670 E(ELEC)=93.281 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3785.447 E(kin)=8952.444 temperature=499.482 | | Etotal =-12737.890 grad(E)=35.970 E(BOND)=3377.865 E(ANGL)=2625.021 | | E(DIHE)=1830.259 E(IMPR)=188.749 E(VDW )=713.642 E(ELEC)=-21588.667 | | E(HARM)=0.000 E(CDIH)=20.551 E(NCS )=0.000 E(NOE )=94.690 | | 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)=452.793 E(kin)=72.090 temperature=4.022 | | Etotal =428.372 grad(E)=0.509 E(BOND)=67.081 E(ANGL)=77.512 | | E(DIHE)=23.713 E(IMPR)=11.801 E(VDW )=228.383 E(ELEC)=580.090 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=9.196 | | 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 763550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3621.368 E(kin)=9064.399 temperature=505.728 | | Etotal =-12685.767 grad(E)=35.917 E(BOND)=3297.048 E(ANGL)=2487.881 | | E(DIHE)=1812.762 E(IMPR)=175.401 E(VDW )=565.087 E(ELEC)=-21128.669 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=88.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.871 E(kin)=8966.333 temperature=500.257 | | Etotal =-12544.204 grad(E)=35.878 E(BOND)=3343.060 E(ANGL)=2605.698 | | E(DIHE)=1811.662 E(IMPR)=188.856 E(VDW )=578.979 E(ELEC)=-21181.117 | | E(HARM)=0.000 E(CDIH)=17.034 E(NCS )=0.000 E(NOE )=91.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.977 E(kin)=57.171 temperature=3.190 | | Etotal =68.559 grad(E)=0.208 E(BOND)=50.103 E(ANGL)=39.020 | | E(DIHE)=13.373 E(IMPR)=4.501 E(VDW )=24.259 E(ELEC)=49.605 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=9.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3780.257 E(kin)=8952.791 temperature=499.501 | | Etotal =-12733.048 grad(E)=35.968 E(BOND)=3376.995 E(ANGL)=2624.538 | | E(DIHE)=1829.794 E(IMPR)=188.751 E(VDW )=710.275 E(ELEC)=-21578.479 | | E(HARM)=0.000 E(CDIH)=20.463 E(NCS )=0.000 E(NOE )=94.613 | | 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 2000 steps ----------------------- | E(kin)+E(total)=448.315 E(kin)=71.788 temperature=4.005 | | Etotal =424.201 grad(E)=0.504 E(BOND)=66.930 E(ANGL)=76.845 | | E(DIHE)=23.689 E(IMPR)=11.674 E(VDW )=226.521 E(ELEC)=576.369 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.01755 0.05571 0.03126 ang. mom. [amu A/ps] :-203150.34902 278063.16366 -77658.45404 kin. ener. [Kcal/mol] : 1.57692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 762929 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)=-1120.664 E(kin)=8820.909 temperature=492.143 | | Etotal =-9941.573 grad(E)=45.373 E(BOND)=4704.967 E(ANGL)=2545.489 | | E(DIHE)=3021.270 E(IMPR)=245.562 E(VDW )=565.087 E(ELEC)=-21128.669 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=88.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2308.832 E(kin)=8931.877 temperature=498.334 | | Etotal =-11240.709 grad(E)=40.153 E(BOND)=3506.383 E(ANGL)=2568.966 | | E(DIHE)=2894.011 E(IMPR)=232.827 E(VDW )=673.715 E(ELEC)=-21227.088 | | E(HARM)=0.000 E(CDIH)=11.869 E(NCS )=0.000 E(NOE )=98.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2070.680 E(kin)=9099.592 temperature=507.691 | | Etotal =-11170.272 grad(E)=40.105 E(BOND)=3533.024 E(ANGL)=2576.561 | | E(DIHE)=2913.500 E(IMPR)=240.701 E(VDW )=632.734 E(ELEC)=-21181.044 | | E(HARM)=0.000 E(CDIH)=20.254 E(NCS )=0.000 E(NOE )=93.998 | | 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)=278.624 E(kin)=255.455 temperature=14.253 | | Etotal =218.763 grad(E)=1.275 E(BOND)=162.663 E(ANGL)=77.340 | | E(DIHE)=36.191 E(IMPR)=11.193 E(VDW )=35.935 E(ELEC)=66.225 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2367.797 E(kin)=8925.789 temperature=497.995 | | Etotal =-11293.587 grad(E)=39.935 E(BOND)=3555.018 E(ANGL)=2527.914 | | E(DIHE)=2873.476 E(IMPR)=236.612 E(VDW )=780.743 E(ELEC)=-21408.132 | | E(HARM)=0.000 E(CDIH)=24.404 E(NCS )=0.000 E(NOE )=116.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.334 E(kin)=8969.040 temperature=500.408 | | Etotal =-11356.375 grad(E)=39.743 E(BOND)=3482.802 E(ANGL)=2505.530 | | E(DIHE)=2868.524 E(IMPR)=227.550 E(VDW )=710.867 E(ELEC)=-21282.895 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=111.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.343 E(kin)=89.948 temperature=5.018 | | Etotal =88.600 grad(E)=0.382 E(BOND)=68.496 E(ANGL)=45.036 | | E(DIHE)=9.990 E(IMPR)=6.436 E(VDW )=40.596 E(ELEC)=65.518 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2229.007 E(kin)=9034.316 temperature=504.050 | | Etotal =-11263.323 grad(E)=39.924 E(BOND)=3507.913 E(ANGL)=2541.046 | | E(DIHE)=2891.012 E(IMPR)=234.126 E(VDW )=671.800 E(ELEC)=-21231.969 | | E(HARM)=0.000 E(CDIH)=20.218 E(NCS )=0.000 E(NOE )=102.531 | | 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 100 steps ----------------------- | E(kin)+E(total)=254.127 E(kin)=202.323 temperature=11.288 | | Etotal =191.081 grad(E)=0.959 E(BOND)=127.303 E(ANGL)=72.569 | | E(DIHE)=34.792 E(IMPR)=11.251 E(VDW )=54.735 E(ELEC)=83.262 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=10.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2316.279 E(kin)=9025.355 temperature=503.550 | | Etotal =-11341.633 grad(E)=39.449 E(BOND)=3425.586 E(ANGL)=2484.024 | | E(DIHE)=2889.578 E(IMPR)=228.484 E(VDW )=618.794 E(ELEC)=-21139.394 | | E(HARM)=0.000 E(CDIH)=28.593 E(NCS )=0.000 E(NOE )=122.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.081 E(kin)=8957.144 temperature=499.744 | | Etotal =-11302.225 grad(E)=39.644 E(BOND)=3459.016 E(ANGL)=2533.232 | | E(DIHE)=2881.678 E(IMPR)=224.783 E(VDW )=636.139 E(ELEC)=-21159.681 | | E(HARM)=0.000 E(CDIH)=19.624 E(NCS )=0.000 E(NOE )=102.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.515 E(kin)=92.181 temperature=5.143 | | Etotal =98.833 grad(E)=0.421 E(BOND)=79.307 E(ANGL)=37.983 | | E(DIHE)=9.824 E(IMPR)=4.672 E(VDW )=50.664 E(ELEC)=109.530 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=7.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2267.699 E(kin)=9008.592 temperature=502.614 | | Etotal =-11276.291 grad(E)=39.831 E(BOND)=3491.614 E(ANGL)=2538.441 | | E(DIHE)=2887.901 E(IMPR)=231.011 E(VDW )=659.913 E(ELEC)=-21207.873 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=102.682 | | 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)=216.053 E(kin)=177.330 temperature=9.894 | | Etotal =167.134 grad(E)=0.830 E(BOND)=115.896 E(ANGL)=63.287 | | E(DIHE)=29.301 E(IMPR)=10.539 E(VDW )=55.995 E(ELEC)=98.903 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=9.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2178.395 E(kin)=9093.165 temperature=507.333 | | Etotal =-11271.560 grad(E)=39.475 E(BOND)=3405.862 E(ANGL)=2541.526 | | E(DIHE)=2902.312 E(IMPR)=241.278 E(VDW )=511.816 E(ELEC)=-21002.770 | | E(HARM)=0.000 E(CDIH)=20.948 E(NCS )=0.000 E(NOE )=107.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2254.199 E(kin)=8947.586 temperature=499.211 | | Etotal =-11201.786 grad(E)=39.627 E(BOND)=3454.491 E(ANGL)=2538.640 | | E(DIHE)=2901.719 E(IMPR)=242.274 E(VDW )=589.503 E(ELEC)=-21061.689 | | E(HARM)=0.000 E(CDIH)=21.549 E(NCS )=0.000 E(NOE )=111.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.676 E(kin)=60.004 temperature=3.348 | | Etotal =78.062 grad(E)=0.153 E(BOND)=49.944 E(ANGL)=41.677 | | E(DIHE)=8.642 E(IMPR)=11.637 E(VDW )=26.164 E(ELEC)=49.880 | | E(HARM)=0.000 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=4.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2264.324 E(kin)=8993.341 temperature=501.763 | | Etotal =-11257.664 grad(E)=39.780 E(BOND)=3482.333 E(ANGL)=2538.491 | | E(DIHE)=2891.355 E(IMPR)=233.827 E(VDW )=642.310 E(ELEC)=-21171.327 | | E(HARM)=0.000 E(CDIH)=20.402 E(NCS )=0.000 E(NOE )=104.944 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.562 E(kin)=158.689 temperature=8.854 | | Etotal =153.344 grad(E)=0.728 E(BOND)=104.671 E(ANGL)=58.636 | | E(DIHE)=26.427 E(IMPR)=11.872 E(VDW )=58.756 E(ELEC)=109.386 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.544 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00771 -0.00747 -0.02518 ang. mom. [amu A/ps] : 42583.40199-255811.30559-392154.04987 kin. ener. [Kcal/mol] : 0.26916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2611.745 E(kin)=8570.672 temperature=478.182 | | Etotal =-11182.417 grad(E)=38.743 E(BOND)=3327.840 E(ANGL)=2612.180 | | E(DIHE)=2902.312 E(IMPR)=337.789 E(VDW )=511.816 E(ELEC)=-21002.770 | | E(HARM)=0.000 E(CDIH)=20.948 E(NCS )=0.000 E(NOE )=107.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3174.945 E(kin)=8432.883 temperature=470.494 | | Etotal =-11607.828 grad(E)=36.695 E(BOND)=3022.941 E(ANGL)=2425.189 | | E(DIHE)=2883.812 E(IMPR)=276.134 E(VDW )=663.960 E(ELEC)=-21008.823 | | E(HARM)=0.000 E(CDIH)=24.549 E(NCS )=0.000 E(NOE )=104.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3099.766 E(kin)=8575.960 temperature=478.477 | | Etotal =-11675.726 grad(E)=36.446 E(BOND)=3020.582 E(ANGL)=2382.408 | | E(DIHE)=2891.950 E(IMPR)=290.288 E(VDW )=617.448 E(ELEC)=-21000.570 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=105.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.880 E(kin)=133.489 temperature=7.448 | | Etotal =87.113 grad(E)=0.529 E(BOND)=67.258 E(ANGL)=70.804 | | E(DIHE)=12.857 E(IMPR)=16.223 E(VDW )=43.649 E(ELEC)=33.335 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3251.132 E(kin)=8579.275 temperature=478.662 | | Etotal =-11830.407 grad(E)=36.100 E(BOND)=3009.977 E(ANGL)=2377.224 | | E(DIHE)=2877.362 E(IMPR)=279.544 E(VDW )=620.167 E(ELEC)=-21123.914 | | E(HARM)=0.000 E(CDIH)=26.957 E(NCS )=0.000 E(NOE )=102.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3186.352 E(kin)=8524.409 temperature=475.600 | | Etotal =-11710.761 grad(E)=36.380 E(BOND)=3006.420 E(ANGL)=2381.537 | | E(DIHE)=2905.670 E(IMPR)=268.285 E(VDW )=584.654 E(ELEC)=-20970.596 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=94.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.504 E(kin)=49.427 temperature=2.758 | | Etotal =61.451 grad(E)=0.257 E(BOND)=46.194 E(ANGL)=41.717 | | E(DIHE)=20.149 E(IMPR)=7.397 E(VDW )=31.519 E(ELEC)=56.291 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=7.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3143.059 E(kin)=8550.185 temperature=477.038 | | Etotal =-11693.244 grad(E)=36.413 E(BOND)=3013.501 E(ANGL)=2381.972 | | E(DIHE)=2898.810 E(IMPR)=279.286 E(VDW )=601.051 E(ELEC)=-20985.583 | | E(HARM)=0.000 E(CDIH)=17.682 E(NCS )=0.000 E(NOE )=100.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.725 E(kin)=103.902 temperature=5.797 | | Etotal =77.391 grad(E)=0.417 E(BOND)=58.129 E(ANGL)=58.111 | | E(DIHE)=18.240 E(IMPR)=16.733 E(VDW )=41.452 E(ELEC)=48.626 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=8.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3240.309 E(kin)=8517.354 temperature=475.207 | | Etotal =-11757.663 grad(E)=36.531 E(BOND)=2983.014 E(ANGL)=2336.180 | | E(DIHE)=2891.441 E(IMPR)=265.965 E(VDW )=482.929 E(ELEC)=-20834.530 | | E(HARM)=0.000 E(CDIH)=26.108 E(NCS )=0.000 E(NOE )=91.229 | | 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)=-3286.987 E(kin)=8513.056 temperature=474.967 | | Etotal =-11800.043 grad(E)=36.326 E(BOND)=2991.149 E(ANGL)=2349.370 | | E(DIHE)=2874.848 E(IMPR)=267.193 E(VDW )=585.538 E(ELEC)=-20994.962 | | E(HARM)=0.000 E(CDIH)=20.450 E(NCS )=0.000 E(NOE )=106.369 | | 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)=50.123 E(kin)=56.122 temperature=3.131 | | Etotal =71.222 grad(E)=0.204 E(BOND)=50.949 E(ANGL)=42.327 | | E(DIHE)=10.926 E(IMPR)=6.762 E(VDW )=50.822 E(ELEC)=111.459 | | E(HARM)=0.000 E(CDIH)=4.883 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3191.035 E(kin)=8537.808 temperature=476.348 | | Etotal =-11728.844 grad(E)=36.384 E(BOND)=3006.050 E(ANGL)=2371.105 | | E(DIHE)=2890.823 E(IMPR)=275.255 E(VDW )=595.880 E(ELEC)=-20988.709 | | E(HARM)=0.000 E(CDIH)=18.604 E(NCS )=0.000 E(NOE )=102.148 | | 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)=112.926 E(kin)=92.484 temperature=5.160 | | Etotal =90.656 grad(E)=0.363 E(BOND)=56.823 E(ANGL)=55.540 | | E(DIHE)=19.728 E(IMPR)=15.310 E(VDW )=45.386 E(ELEC)=75.743 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=9.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3169.788 E(kin)=8518.014 temperature=475.244 | | Etotal =-11687.802 grad(E)=36.508 E(BOND)=2894.946 E(ANGL)=2405.021 | | E(DIHE)=2872.827 E(IMPR)=284.923 E(VDW )=590.245 E(ELEC)=-20841.573 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=89.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3213.407 E(kin)=8504.729 temperature=474.502 | | Etotal =-11718.136 grad(E)=36.293 E(BOND)=2989.506 E(ANGL)=2390.510 | | E(DIHE)=2905.915 E(IMPR)=269.184 E(VDW )=525.668 E(ELEC)=-20914.840 | | E(HARM)=0.000 E(CDIH)=18.596 E(NCS )=0.000 E(NOE )=97.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.377 E(kin)=48.446 temperature=2.703 | | Etotal =53.792 grad(E)=0.202 E(BOND)=39.753 E(ANGL)=33.528 | | E(DIHE)=19.012 E(IMPR)=7.829 E(VDW )=30.726 E(ELEC)=32.470 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=9.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3196.628 E(kin)=8529.539 temperature=475.887 | | Etotal =-11726.167 grad(E)=36.361 E(BOND)=3001.914 E(ANGL)=2375.956 | | E(DIHE)=2894.596 E(IMPR)=273.737 E(VDW )=578.327 E(ELEC)=-20970.242 | | E(HARM)=0.000 E(CDIH)=18.602 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 200 steps ----------------------- | E(kin)+E(total)=99.367 E(kin)=84.893 temperature=4.736 | | Etotal =83.119 grad(E)=0.332 E(BOND)=53.554 E(ANGL)=51.625 | | E(DIHE)=20.615 E(IMPR)=14.072 E(VDW )=52.013 E(ELEC)=74.762 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=9.491 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.08361 0.01506 -0.05129 ang. mom. [amu A/ps] : 176363.69779 -92645.72828 -46009.21921 kin. ener. [Kcal/mol] : 3.53815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3521.133 E(kin)=8045.208 temperature=448.864 | | Etotal =-11566.341 grad(E)=36.041 E(BOND)=2837.917 E(ANGL)=2469.542 | | E(DIHE)=2872.827 E(IMPR)=398.892 E(VDW )=590.245 E(ELEC)=-20841.573 | | E(HARM)=0.000 E(CDIH)=16.238 E(NCS )=0.000 E(NOE )=89.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3956.532 E(kin)=7943.956 temperature=443.215 | | Etotal =-11900.488 grad(E)=34.910 E(BOND)=2723.524 E(ANGL)=2286.079 | | E(DIHE)=2889.609 E(IMPR)=283.099 E(VDW )=587.417 E(ELEC)=-20793.695 | | E(HARM)=0.000 E(CDIH)=27.084 E(NCS )=0.000 E(NOE )=96.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3886.964 E(kin)=8115.521 temperature=452.787 | | Etotal =-12002.485 grad(E)=34.404 E(BOND)=2727.239 E(ANGL)=2300.225 | | E(DIHE)=2892.750 E(IMPR)=315.619 E(VDW )=513.433 E(ELEC)=-20868.098 | | E(HARM)=0.000 E(CDIH)=18.604 E(NCS )=0.000 E(NOE )=97.741 | | 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)=134.566 E(kin)=90.004 temperature=5.022 | | Etotal =104.378 grad(E)=0.539 E(BOND)=60.500 E(ANGL)=53.050 | | E(DIHE)=8.585 E(IMPR)=24.774 E(VDW )=52.722 E(ELEC)=64.657 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=12.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4041.393 E(kin)=8068.214 temperature=450.148 | | Etotal =-12109.607 grad(E)=34.258 E(BOND)=2706.324 E(ANGL)=2226.099 | | E(DIHE)=2888.376 E(IMPR)=300.893 E(VDW )=592.511 E(ELEC)=-20951.304 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=110.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3982.039 E(kin)=8077.533 temperature=450.668 | | Etotal =-12059.572 grad(E)=34.337 E(BOND)=2722.590 E(ANGL)=2258.582 | | E(DIHE)=2883.128 E(IMPR)=296.748 E(VDW )=602.469 E(ELEC)=-20947.027 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=103.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.553 E(kin)=64.562 temperature=3.602 | | Etotal =99.284 grad(E)=0.355 E(BOND)=41.471 E(ANGL)=46.335 | | E(DIHE)=7.235 E(IMPR)=6.070 E(VDW )=26.830 E(ELEC)=76.423 | | E(HARM)=0.000 E(CDIH)=4.715 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3934.501 E(kin)=8096.527 temperature=451.728 | | Etotal =-12031.029 grad(E)=34.370 E(BOND)=2724.915 E(ANGL)=2279.404 | | E(DIHE)=2887.939 E(IMPR)=306.183 E(VDW )=557.951 E(ELEC)=-20907.562 | | E(HARM)=0.000 E(CDIH)=19.510 E(NCS )=0.000 E(NOE )=100.633 | | 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)=119.348 E(kin)=80.593 temperature=4.497 | | Etotal =105.786 grad(E)=0.458 E(BOND)=51.918 E(ANGL)=53.983 | | E(DIHE)=9.283 E(IMPR)=20.355 E(VDW )=61.086 E(ELEC)=81.043 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=10.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4063.600 E(kin)=8130.180 temperature=453.605 | | Etotal =-12193.780 grad(E)=33.689 E(BOND)=2706.597 E(ANGL)=2245.388 | | E(DIHE)=2892.729 E(IMPR)=295.943 E(VDW )=562.917 E(ELEC)=-21002.424 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=88.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.112 E(kin)=8068.195 temperature=450.147 | | Etotal =-12088.308 grad(E)=34.315 E(BOND)=2719.584 E(ANGL)=2258.780 | | E(DIHE)=2888.282 E(IMPR)=300.703 E(VDW )=571.467 E(ELEC)=-20944.272 | | E(HARM)=0.000 E(CDIH)=19.870 E(NCS )=0.000 E(NOE )=97.278 | | 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)=25.523 E(kin)=62.062 temperature=3.463 | | Etotal =69.060 grad(E)=0.443 E(BOND)=42.830 E(ANGL)=54.641 | | E(DIHE)=12.775 E(IMPR)=4.182 E(VDW )=17.050 E(ELEC)=33.877 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=7.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3963.038 E(kin)=8087.083 temperature=451.201 | | Etotal =-12050.122 grad(E)=34.352 E(BOND)=2723.138 E(ANGL)=2272.529 | | E(DIHE)=2888.053 E(IMPR)=304.357 E(VDW )=562.457 E(ELEC)=-20919.799 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=99.514 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.498 E(kin)=76.108 temperature=4.246 | | Etotal =98.891 grad(E)=0.453 E(BOND)=49.140 E(ANGL)=55.068 | | E(DIHE)=10.577 E(IMPR)=16.992 E(VDW )=51.237 E(ELEC)=71.138 | | E(HARM)=0.000 E(CDIH)=4.935 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 762500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4124.150 E(kin)=8128.141 temperature=453.492 | | Etotal =-12252.291 grad(E)=33.764 E(BOND)=2701.982 E(ANGL)=2152.973 | | E(DIHE)=2855.902 E(IMPR)=279.644 E(VDW )=595.053 E(ELEC)=-20934.581 | | E(HARM)=0.000 E(CDIH)=15.255 E(NCS )=0.000 E(NOE )=81.481 | | 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)=-4087.514 E(kin)=8074.194 temperature=450.482 | | Etotal =-12161.708 grad(E)=34.217 E(BOND)=2705.044 E(ANGL)=2213.798 | | E(DIHE)=2885.411 E(IMPR)=290.488 E(VDW )=612.383 E(ELEC)=-20982.403 | | E(HARM)=0.000 E(CDIH)=16.321 E(NCS )=0.000 E(NOE )=97.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.125 E(kin)=66.417 temperature=3.706 | | Etotal =75.216 grad(E)=0.453 E(BOND)=45.613 E(ANGL)=52.694 | | E(DIHE)=15.213 E(IMPR)=11.939 E(VDW )=34.674 E(ELEC)=36.931 | | E(HARM)=0.000 E(CDIH)=3.752 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3994.157 E(kin)=8083.861 temperature=451.021 | | Etotal =-12078.018 grad(E)=34.318 E(BOND)=2718.614 E(ANGL)=2257.846 | | E(DIHE)=2887.393 E(IMPR)=300.889 E(VDW )=574.938 E(ELEC)=-20935.450 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=98.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.179 E(kin)=74.016 temperature=4.130 | | Etotal =105.278 grad(E)=0.457 E(BOND)=48.914 E(ANGL)=60.127 | | E(DIHE)=11.961 E(IMPR)=16.977 E(VDW )=52.315 E(ELEC)=69.795 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=9.273 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01918 0.03357 0.06143 ang. mom. [amu A/ps] : 425895.71606 -82987.07282 -42531.01607 kin. ener. [Kcal/mol] : 1.89288 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4473.788 E(kin)=7657.280 temperature=427.221 | | Etotal =-12131.068 grad(E)=33.437 E(BOND)=2653.606 E(ANGL)=2210.715 | | E(DIHE)=2855.902 E(IMPR)=391.502 E(VDW )=595.053 E(ELEC)=-20934.581 | | E(HARM)=0.000 E(CDIH)=15.255 E(NCS )=0.000 E(NOE )=81.481 | | 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 762996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4978.886 E(kin)=7682.425 temperature=428.624 | | Etotal =-12661.311 grad(E)=32.658 E(BOND)=2534.842 E(ANGL)=2025.844 | | E(DIHE)=2882.485 E(IMPR)=314.142 E(VDW )=602.350 E(ELEC)=-21144.808 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=106.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4803.393 E(kin)=7679.989 temperature=428.488 | | Etotal =-12483.382 grad(E)=32.977 E(BOND)=2568.005 E(ANGL)=2089.124 | | E(DIHE)=2874.928 E(IMPR)=324.907 E(VDW )=644.139 E(ELEC)=-21101.779 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=101.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.912 E(kin)=73.427 temperature=4.097 | | Etotal =141.134 grad(E)=0.292 E(BOND)=39.514 E(ANGL)=48.584 | | E(DIHE)=8.062 E(IMPR)=14.869 E(VDW )=22.412 E(ELEC)=86.336 | | E(HARM)=0.000 E(CDIH)=3.390 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 764084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5008.503 E(kin)=7511.404 temperature=419.082 | | Etotal =-12519.907 grad(E)=33.137 E(BOND)=2593.344 E(ANGL)=2090.582 | | E(DIHE)=2866.528 E(IMPR)=309.308 E(VDW )=635.503 E(ELEC)=-21153.231 | | E(HARM)=0.000 E(CDIH)=17.211 E(NCS )=0.000 E(NOE )=120.847 | | 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)=-5019.332 E(kin)=7617.831 temperature=425.020 | | Etotal =-12637.163 grad(E)=32.745 E(BOND)=2547.670 E(ANGL)=2081.088 | | E(DIHE)=2880.939 E(IMPR)=311.696 E(VDW )=632.071 E(ELEC)=-21211.740 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=105.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.072 E(kin)=49.310 temperature=2.751 | | Etotal =57.278 grad(E)=0.143 E(BOND)=42.097 E(ANGL)=33.860 | | E(DIHE)=9.101 E(IMPR)=12.405 E(VDW )=21.425 E(ELEC)=49.980 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=8.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4911.362 E(kin)=7648.910 temperature=426.754 | | Etotal =-12560.273 grad(E)=32.861 E(BOND)=2557.837 E(ANGL)=2085.106 | | E(DIHE)=2877.934 E(IMPR)=318.301 E(VDW )=638.105 E(ELEC)=-21156.760 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=103.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.022 E(kin)=69.839 temperature=3.896 | | Etotal =132.333 grad(E)=0.257 E(BOND)=42.073 E(ANGL)=42.067 | | E(DIHE)=9.107 E(IMPR)=15.203 E(VDW )=22.739 E(ELEC)=89.436 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=8.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5039.691 E(kin)=7590.978 temperature=423.522 | | Etotal =-12630.669 grad(E)=32.920 E(BOND)=2527.695 E(ANGL)=2115.891 | | E(DIHE)=2866.632 E(IMPR)=278.979 E(VDW )=658.400 E(ELEC)=-21205.356 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=112.838 | | 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)=-5044.395 E(kin)=7623.159 temperature=425.317 | | Etotal =-12667.554 grad(E)=32.735 E(BOND)=2553.152 E(ANGL)=2086.583 | | E(DIHE)=2861.955 E(IMPR)=301.027 E(VDW )=677.197 E(ELEC)=-21277.553 | | E(HARM)=0.000 E(CDIH)=17.969 E(NCS )=0.000 E(NOE )=112.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.395 E(kin)=48.521 temperature=2.707 | | Etotal =51.614 grad(E)=0.221 E(BOND)=46.242 E(ANGL)=25.360 | | E(DIHE)=7.003 E(IMPR)=9.818 E(VDW )=30.687 E(ELEC)=52.776 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=5.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4955.706 E(kin)=7640.327 temperature=426.275 | | Etotal =-12596.033 grad(E)=32.819 E(BOND)=2556.276 E(ANGL)=2085.599 | | E(DIHE)=2872.607 E(IMPR)=312.543 E(VDW )=651.136 E(ELEC)=-21197.024 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=106.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.527 E(kin)=64.682 temperature=3.609 | | Etotal =122.964 grad(E)=0.253 E(BOND)=43.563 E(ANGL)=37.344 | | E(DIHE)=11.330 E(IMPR)=15.891 E(VDW )=31.594 E(ELEC)=97.486 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5078.409 E(kin)=7605.682 temperature=424.342 | | Etotal =-12684.091 grad(E)=32.774 E(BOND)=2507.441 E(ANGL)=2100.847 | | E(DIHE)=2877.784 E(IMPR)=309.372 E(VDW )=586.328 E(ELEC)=-21181.700 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=106.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5022.630 E(kin)=7623.196 temperature=425.319 | | Etotal =-12645.826 grad(E)=32.691 E(BOND)=2544.919 E(ANGL)=2108.351 | | E(DIHE)=2878.010 E(IMPR)=306.472 E(VDW )=611.186 E(ELEC)=-21218.263 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=107.133 | | 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)=39.233 E(kin)=46.285 temperature=2.582 | | Etotal =60.605 grad(E)=0.178 E(BOND)=38.871 E(ANGL)=37.633 | | E(DIHE)=12.309 E(IMPR)=15.566 E(VDW )=27.072 E(ELEC)=21.379 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=5.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4972.437 E(kin)=7636.044 temperature=426.036 | | Etotal =-12608.481 grad(E)=32.787 E(BOND)=2553.437 E(ANGL)=2091.287 | | E(DIHE)=2873.958 E(IMPR)=311.026 E(VDW )=641.148 E(ELEC)=-21202.334 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=106.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.964 E(kin)=61.061 temperature=3.407 | | Etotal =112.798 grad(E)=0.243 E(BOND)=42.723 E(ANGL)=38.692 | | E(DIHE)=11.817 E(IMPR)=16.027 E(VDW )=35.087 E(ELEC)=85.595 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=7.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01741 -0.01296 0.02256 ang. mom. [amu A/ps] : 112951.16599 179880.36002 315610.19877 kin. ener. [Kcal/mol] : 0.35208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5332.871 E(kin)=7212.727 temperature=402.418 | | Etotal =-12545.597 grad(E)=32.552 E(BOND)=2466.432 E(ANGL)=2156.600 | | E(DIHE)=2877.784 E(IMPR)=433.121 E(VDW )=586.328 E(ELEC)=-21181.700 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=106.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5902.708 E(kin)=7207.451 temperature=402.124 | | Etotal =-13110.159 grad(E)=31.674 E(BOND)=2428.600 E(ANGL)=1999.245 | | E(DIHE)=2868.722 E(IMPR)=314.793 E(VDW )=631.907 E(ELEC)=-21455.947 | | E(HARM)=0.000 E(CDIH)=10.530 E(NCS )=0.000 E(NOE )=91.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5716.676 E(kin)=7239.625 temperature=403.919 | | Etotal =-12956.301 grad(E)=31.471 E(BOND)=2422.478 E(ANGL)=2021.177 | | E(DIHE)=2875.316 E(IMPR)=356.606 E(VDW )=572.846 E(ELEC)=-21317.274 | | E(HARM)=0.000 E(CDIH)=15.483 E(NCS )=0.000 E(NOE )=97.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.986 E(kin)=65.485 temperature=3.654 | | Etotal =131.503 grad(E)=0.339 E(BOND)=34.212 E(ANGL)=36.533 | | E(DIHE)=12.134 E(IMPR)=32.204 E(VDW )=46.286 E(ELEC)=92.975 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=7.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5997.507 E(kin)=7199.584 temperature=401.685 | | Etotal =-13197.091 grad(E)=31.144 E(BOND)=2353.241 E(ANGL)=2009.636 | | E(DIHE)=2848.891 E(IMPR)=349.264 E(VDW )=632.429 E(ELEC)=-21501.618 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=103.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6000.364 E(kin)=7179.402 temperature=400.559 | | Etotal =-13179.766 grad(E)=31.221 E(BOND)=2397.169 E(ANGL)=1970.997 | | E(DIHE)=2866.255 E(IMPR)=334.871 E(VDW )=651.106 E(ELEC)=-21516.575 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=101.589 | | 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)=27.652 E(kin)=45.817 temperature=2.556 | | Etotal =43.243 grad(E)=0.248 E(BOND)=28.703 E(ANGL)=30.739 | | E(DIHE)=7.659 E(IMPR)=11.695 E(VDW )=17.430 E(ELEC)=21.983 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=5.906 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5858.520 E(kin)=7209.513 temperature=402.239 | | Etotal =-13068.033 grad(E)=31.346 E(BOND)=2409.823 E(ANGL)=1996.087 | | E(DIHE)=2870.785 E(IMPR)=345.739 E(VDW )=611.976 E(ELEC)=-21416.924 | | E(HARM)=0.000 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=99.328 | | 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)=183.805 E(kin)=64.035 temperature=3.573 | | Etotal =148.545 grad(E)=0.322 E(BOND)=34.019 E(ANGL)=42.063 | | E(DIHE)=11.112 E(IMPR)=26.552 E(VDW )=52.481 E(ELEC)=120.391 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5998.017 E(kin)=7171.867 temperature=400.138 | | Etotal =-13169.884 grad(E)=31.311 E(BOND)=2335.853 E(ANGL)=1994.163 | | E(DIHE)=2883.215 E(IMPR)=372.002 E(VDW )=665.765 E(ELEC)=-21551.576 | | E(HARM)=0.000 E(CDIH)=19.556 E(NCS )=0.000 E(NOE )=111.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6022.387 E(kin)=7169.437 temperature=400.003 | | Etotal =-13191.824 grad(E)=31.225 E(BOND)=2392.804 E(ANGL)=1985.315 | | E(DIHE)=2861.183 E(IMPR)=343.021 E(VDW )=631.373 E(ELEC)=-21526.948 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=103.289 | | 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)=19.135 E(kin)=34.176 temperature=1.907 | | Etotal =37.830 grad(E)=0.193 E(BOND)=38.040 E(ANGL)=37.127 | | E(DIHE)=20.281 E(IMPR)=11.529 E(VDW )=34.396 E(ELEC)=25.385 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=7.126 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5913.142 E(kin)=7196.155 temperature=401.493 | | Etotal =-13109.297 grad(E)=31.306 E(BOND)=2404.150 E(ANGL)=1992.496 | | E(DIHE)=2867.585 E(IMPR)=344.833 E(VDW )=618.441 E(ELEC)=-21453.599 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=100.648 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.151 E(kin)=58.990 temperature=3.291 | | Etotal =136.355 grad(E)=0.291 E(BOND)=36.308 E(ANGL)=40.802 | | E(DIHE)=15.489 E(IMPR)=22.715 E(VDW )=48.106 E(ELEC)=112.105 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=7.473 | | 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 766255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6110.673 E(kin)=7213.089 temperature=402.438 | | Etotal =-13323.762 grad(E)=30.887 E(BOND)=2327.284 E(ANGL)=1963.388 | | E(DIHE)=2862.158 E(IMPR)=311.380 E(VDW )=654.836 E(ELEC)=-21554.237 | | E(HARM)=0.000 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=95.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6043.798 E(kin)=7183.796 temperature=400.804 | | Etotal =-13227.594 grad(E)=31.116 E(BOND)=2381.305 E(ANGL)=1957.714 | | E(DIHE)=2870.612 E(IMPR)=330.677 E(VDW )=639.881 E(ELEC)=-21519.581 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=93.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.943 E(kin)=35.504 temperature=1.981 | | Etotal =57.932 grad(E)=0.258 E(BOND)=38.513 E(ANGL)=37.614 | | E(DIHE)=8.475 E(IMPR)=20.370 E(VDW )=17.724 E(ELEC)=22.547 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=9.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5945.806 E(kin)=7193.065 temperature=401.321 | | Etotal =-13138.871 grad(E)=31.258 E(BOND)=2398.439 E(ANGL)=1983.801 | | E(DIHE)=2868.341 E(IMPR)=341.294 E(VDW )=623.801 E(ELEC)=-21470.094 | | E(HARM)=0.000 E(CDIH)=16.783 E(NCS )=0.000 E(NOE )=98.764 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.364 E(kin)=54.348 temperature=3.032 | | Etotal =131.938 grad(E)=0.295 E(BOND)=38.175 E(ANGL)=42.768 | | E(DIHE)=14.128 E(IMPR)=22.984 E(VDW )=43.593 E(ELEC)=101.829 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=8.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01751 0.01067 0.03288 ang. mom. [amu A/ps] : 121687.92365 -22095.99189 -68950.95358 kin. ener. [Kcal/mol] : 0.53939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6408.745 E(kin)=6774.496 temperature=377.968 | | Etotal =-13183.241 grad(E)=30.747 E(BOND)=2289.974 E(ANGL)=2016.667 | | E(DIHE)=2862.158 E(IMPR)=435.932 E(VDW )=654.836 E(ELEC)=-21554.237 | | E(HARM)=0.000 E(CDIH)=16.422 E(NCS )=0.000 E(NOE )=95.006 | | 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 768275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6899.601 E(kin)=6703.437 temperature=374.003 | | Etotal =-13603.038 grad(E)=30.121 E(BOND)=2250.706 E(ANGL)=1819.690 | | E(DIHE)=2898.327 E(IMPR)=354.460 E(VDW )=549.956 E(ELEC)=-21612.612 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=115.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6691.573 E(kin)=6779.931 temperature=378.271 | | Etotal =-13471.503 grad(E)=30.457 E(BOND)=2306.017 E(ANGL)=1869.308 | | E(DIHE)=2876.962 E(IMPR)=356.312 E(VDW )=622.677 E(ELEC)=-21611.919 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=93.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.629 E(kin)=42.780 temperature=2.387 | | Etotal =120.194 grad(E)=0.205 E(BOND)=30.886 E(ANGL)=50.601 | | E(DIHE)=8.880 E(IMPR)=20.249 E(VDW )=50.724 E(ELEC)=39.169 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=8.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6972.163 E(kin)=6740.289 temperature=376.059 | | Etotal =-13712.452 grad(E)=29.946 E(BOND)=2248.374 E(ANGL)=1777.641 | | E(DIHE)=2886.350 E(IMPR)=331.570 E(VDW )=828.768 E(ELEC)=-21910.942 | | E(HARM)=0.000 E(CDIH)=15.698 E(NCS )=0.000 E(NOE )=110.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6948.088 E(kin)=6730.087 temperature=375.490 | | Etotal =-13678.175 grad(E)=30.182 E(BOND)=2271.079 E(ANGL)=1829.783 | | E(DIHE)=2870.362 E(IMPR)=349.575 E(VDW )=659.981 E(ELEC)=-21774.945 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=100.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.042 E(kin)=39.847 temperature=2.223 | | Etotal =55.766 grad(E)=0.166 E(BOND)=44.775 E(ANGL)=33.193 | | E(DIHE)=13.585 E(IMPR)=11.408 E(VDW )=77.392 E(ELEC)=102.018 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6819.830 E(kin)=6755.009 temperature=376.881 | | Etotal =-13574.839 grad(E)=30.320 E(BOND)=2288.548 E(ANGL)=1849.545 | | E(DIHE)=2873.662 E(IMPR)=352.943 E(VDW )=641.329 E(ELEC)=-21693.432 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=97.019 | | 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)=163.011 E(kin)=48.271 temperature=2.693 | | Etotal =139.486 grad(E)=0.232 E(BOND)=42.244 E(ANGL)=47.135 | | E(DIHE)=11.941 E(IMPR)=16.776 E(VDW )=68.038 E(ELEC)=112.318 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7022.185 E(kin)=6733.101 temperature=375.658 | | Etotal =-13755.286 grad(E)=30.158 E(BOND)=2256.444 E(ANGL)=1815.622 | | E(DIHE)=2865.603 E(IMPR)=338.972 E(VDW )=809.355 E(ELEC)=-21953.634 | | E(HARM)=0.000 E(CDIH)=20.260 E(NCS )=0.000 E(NOE )=92.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6986.711 E(kin)=6728.140 temperature=375.382 | | Etotal =-13714.850 grad(E)=30.132 E(BOND)=2275.697 E(ANGL)=1829.368 | | E(DIHE)=2879.700 E(IMPR)=329.056 E(VDW )=773.838 E(ELEC)=-21916.050 | | E(HARM)=0.000 E(CDIH)=12.551 E(NCS )=0.000 E(NOE )=100.989 | | 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)=32.607 E(kin)=37.820 temperature=2.110 | | Etotal =48.622 grad(E)=0.196 E(BOND)=44.434 E(ANGL)=24.682 | | E(DIHE)=8.175 E(IMPR)=10.159 E(VDW )=29.147 E(ELEC)=58.979 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=8.237 | | 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)=-6875.457 E(kin)=6746.052 temperature=376.381 | | Etotal =-13621.510 grad(E)=30.257 E(BOND)=2284.264 E(ANGL)=1842.820 | | E(DIHE)=2875.675 E(IMPR)=344.981 E(VDW )=685.499 E(ELEC)=-21767.638 | | E(HARM)=0.000 E(CDIH)=14.548 E(NCS )=0.000 E(NOE )=98.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.750 E(kin)=46.804 temperature=2.611 | | Etotal =134.593 grad(E)=0.238 E(BOND)=43.411 E(ANGL)=42.127 | | E(DIHE)=11.200 E(IMPR)=18.677 E(VDW )=85.271 E(ELEC)=143.467 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=8.767 | | 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 771691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6983.691 E(kin)=6745.692 temperature=376.361 | | Etotal =-13729.383 grad(E)=30.215 E(BOND)=2216.550 E(ANGL)=1817.915 | | E(DIHE)=2878.212 E(IMPR)=342.329 E(VDW )=672.569 E(ELEC)=-21756.919 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=84.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7024.976 E(kin)=6718.131 temperature=374.823 | | Etotal =-13743.107 grad(E)=30.040 E(BOND)=2269.816 E(ANGL)=1824.945 | | E(DIHE)=2868.839 E(IMPR)=344.249 E(VDW )=751.637 E(ELEC)=-21910.449 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=93.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.934 E(kin)=41.980 temperature=2.342 | | Etotal =51.022 grad(E)=0.238 E(BOND)=46.328 E(ANGL)=25.780 | | E(DIHE)=6.638 E(IMPR)=8.859 E(VDW )=42.648 E(ELEC)=65.165 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=8.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6912.837 E(kin)=6739.072 temperature=375.992 | | Etotal =-13651.909 grad(E)=30.203 E(BOND)=2280.652 E(ANGL)=1838.351 | | E(DIHE)=2873.966 E(IMPR)=344.798 E(VDW )=702.033 E(ELEC)=-21803.341 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=97.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.364 E(kin)=47.220 temperature=2.635 | | Etotal =130.421 grad(E)=0.256 E(BOND)=44.599 E(ANGL)=39.459 | | E(DIHE)=10.671 E(IMPR)=16.773 E(VDW )=82.026 E(ELEC)=142.558 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=9.010 | | 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] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.03001 -0.03075 0.01097 ang. mom. [amu A/ps] :-162279.83654-108113.00999 49655.40638 kin. ener. [Kcal/mol] : 0.70641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7275.852 E(kin)=6301.471 temperature=351.577 | | Etotal =-13577.323 grad(E)=30.145 E(BOND)=2180.741 E(ANGL)=1868.853 | | E(DIHE)=2878.212 E(IMPR)=479.261 E(VDW )=672.569 E(ELEC)=-21756.919 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=84.666 | | 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 773215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7787.684 E(kin)=6293.996 temperature=351.159 | | Etotal =-14081.680 grad(E)=28.929 E(BOND)=2095.446 E(ANGL)=1718.544 | | E(DIHE)=2854.492 E(IMPR)=347.462 E(VDW )=704.874 E(ELEC)=-21915.632 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=97.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7626.941 E(kin)=6334.618 temperature=353.426 | | Etotal =-13961.560 grad(E)=29.390 E(BOND)=2180.896 E(ANGL)=1753.613 | | E(DIHE)=2863.679 E(IMPR)=355.158 E(VDW )=662.931 E(ELEC)=-21883.669 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=94.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.329 E(kin)=58.694 temperature=3.275 | | Etotal =105.330 grad(E)=0.259 E(BOND)=39.791 E(ANGL)=35.631 | | E(DIHE)=8.429 E(IMPR)=33.236 E(VDW )=36.810 E(ELEC)=68.494 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=6.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7958.972 E(kin)=6287.844 temperature=350.816 | | Etotal =-14246.816 grad(E)=29.039 E(BOND)=2166.498 E(ANGL)=1658.929 | | E(DIHE)=2859.471 E(IMPR)=330.095 E(VDW )=815.129 E(ELEC)=-22180.135 | | E(HARM)=0.000 E(CDIH)=12.474 E(NCS )=0.000 E(NOE )=90.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7854.480 E(kin)=6295.447 temperature=351.240 | | Etotal =-14149.928 grad(E)=29.120 E(BOND)=2153.251 E(ANGL)=1694.420 | | E(DIHE)=2871.975 E(IMPR)=327.924 E(VDW )=740.892 E(ELEC)=-22057.633 | | E(HARM)=0.000 E(CDIH)=15.183 E(NCS )=0.000 E(NOE )=104.060 | | 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)=58.227 E(kin)=35.931 temperature=2.005 | | Etotal =72.910 grad(E)=0.202 E(BOND)=40.222 E(ANGL)=19.626 | | E(DIHE)=9.860 E(IMPR)=8.678 E(VDW )=33.658 E(ELEC)=85.321 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=10.324 | | 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)=-7740.711 E(kin)=6315.033 temperature=352.333 | | Etotal =-14055.744 grad(E)=29.255 E(BOND)=2167.073 E(ANGL)=1724.017 | | E(DIHE)=2867.827 E(IMPR)=341.541 E(VDW )=701.912 E(ELEC)=-21970.651 | | E(HARM)=0.000 E(CDIH)=13.049 E(NCS )=0.000 E(NOE )=99.489 | | 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)=158.285 E(kin)=52.456 temperature=2.927 | | Etotal =130.674 grad(E)=0.269 E(BOND)=42.328 E(ANGL)=41.271 | | E(DIHE)=10.067 E(IMPR)=27.845 E(VDW )=52.568 E(ELEC)=116.411 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=9.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7958.108 E(kin)=6281.418 temperature=350.458 | | Etotal =-14239.526 grad(E)=28.886 E(BOND)=2107.044 E(ANGL)=1705.444 | | E(DIHE)=2864.535 E(IMPR)=318.887 E(VDW )=828.311 E(ELEC)=-22172.579 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=96.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7981.767 E(kin)=6271.964 temperature=349.930 | | Etotal =-14253.731 grad(E)=28.951 E(BOND)=2143.701 E(ANGL)=1695.782 | | E(DIHE)=2856.368 E(IMPR)=331.916 E(VDW )=775.320 E(ELEC)=-22170.079 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=101.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.540 E(kin)=30.459 temperature=1.699 | | Etotal =35.086 grad(E)=0.153 E(BOND)=37.318 E(ANGL)=22.781 | | E(DIHE)=6.020 E(IMPR)=11.283 E(VDW )=28.934 E(ELEC)=41.247 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=5.439 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7821.063 E(kin)=6300.676 temperature=351.532 | | Etotal =-14121.739 grad(E)=29.153 E(BOND)=2159.282 E(ANGL)=1714.605 | | E(DIHE)=2864.007 E(IMPR)=338.333 E(VDW )=726.381 E(ELEC)=-22037.127 | | E(HARM)=0.000 E(CDIH)=12.681 E(NCS )=0.000 E(NOE )=100.097 | | 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 150 steps ----------------------- | E(kin)+E(total)=172.462 E(kin)=50.556 temperature=2.821 | | Etotal =143.196 grad(E)=0.277 E(BOND)=42.190 E(ANGL)=38.545 | | E(DIHE)=10.432 E(IMPR)=24.082 E(VDW )=57.609 E(ELEC)=135.792 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=8.564 | | 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 774947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7990.033 E(kin)=6252.025 temperature=348.818 | | Etotal =-14242.058 grad(E)=28.720 E(BOND)=2107.528 E(ANGL)=1704.148 | | E(DIHE)=2866.893 E(IMPR)=330.833 E(VDW )=744.181 E(ELEC)=-22100.219 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=93.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7996.361 E(kin)=6276.057 temperature=350.159 | | Etotal =-14272.418 grad(E)=28.943 E(BOND)=2145.292 E(ANGL)=1712.124 | | E(DIHE)=2864.905 E(IMPR)=309.882 E(VDW )=806.973 E(ELEC)=-22219.244 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=93.686 | | 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)=20.196 E(kin)=36.263 temperature=2.023 | | Etotal =37.668 grad(E)=0.188 E(BOND)=41.364 E(ANGL)=17.744 | | E(DIHE)=10.561 E(IMPR)=9.037 E(VDW )=38.746 E(ELEC)=64.090 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=5.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7864.888 E(kin)=6294.522 temperature=351.189 | | Etotal =-14159.409 grad(E)=29.101 E(BOND)=2155.785 E(ANGL)=1713.985 | | E(DIHE)=2864.232 E(IMPR)=331.220 E(VDW )=746.529 E(ELEC)=-22082.656 | | E(HARM)=0.000 E(CDIH)=13.002 E(NCS )=0.000 E(NOE )=98.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.842 E(kin)=48.573 temperature=2.710 | | Etotal =141.388 grad(E)=0.273 E(BOND)=42.420 E(ANGL)=34.556 | | E(DIHE)=10.471 E(IMPR)=24.640 E(VDW )=63.893 E(ELEC)=145.173 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=8.429 | | 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] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.03117 -0.00371 0.03329 ang. mom. [amu A/ps] :-147470.65162 166042.88913 -40770.84895 kin. ener. [Kcal/mol] : 0.75211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8306.238 E(kin)=5786.533 temperature=322.847 | | Etotal =-14092.771 grad(E)=28.795 E(BOND)=2074.095 E(ANGL)=1754.536 | | E(DIHE)=2866.893 E(IMPR)=463.167 E(VDW )=744.181 E(ELEC)=-22100.219 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=93.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8953.011 E(kin)=5883.681 temperature=328.267 | | Etotal =-14836.692 grad(E)=27.520 E(BOND)=1989.744 E(ANGL)=1606.023 | | E(DIHE)=2851.611 E(IMPR)=323.176 E(VDW )=814.363 E(ELEC)=-22527.620 | | E(HARM)=0.000 E(CDIH)=6.649 E(NCS )=0.000 E(NOE )=99.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8691.786 E(kin)=5905.770 temperature=329.499 | | Etotal =-14597.557 grad(E)=28.180 E(BOND)=2074.636 E(ANGL)=1633.928 | | E(DIHE)=2863.352 E(IMPR)=332.863 E(VDW )=750.301 E(ELEC)=-22359.527 | | E(HARM)=0.000 E(CDIH)=12.040 E(NCS )=0.000 E(NOE )=94.850 | | 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)=217.361 E(kin)=58.988 temperature=3.291 | | Etotal =196.082 grad(E)=0.365 E(BOND)=42.837 E(ANGL)=46.390 | | E(DIHE)=6.864 E(IMPR)=23.610 E(VDW )=33.051 E(ELEC)=140.110 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=3.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8954.208 E(kin)=5762.903 temperature=321.528 | | Etotal =-14717.112 grad(E)=27.998 E(BOND)=2075.847 E(ANGL)=1587.914 | | E(DIHE)=2859.244 E(IMPR)=322.579 E(VDW )=869.518 E(ELEC)=-22543.808 | | E(HARM)=0.000 E(CDIH)=15.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8975.118 E(kin)=5822.802 temperature=324.870 | | Etotal =-14797.920 grad(E)=27.870 E(BOND)=2044.695 E(ANGL)=1574.668 | | E(DIHE)=2868.211 E(IMPR)=331.813 E(VDW )=839.057 E(ELEC)=-22569.394 | | E(HARM)=0.000 E(CDIH)=13.825 E(NCS )=0.000 E(NOE )=99.205 | | 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)=12.561 E(kin)=40.218 temperature=2.244 | | Etotal =41.222 grad(E)=0.204 E(BOND)=39.071 E(ANGL)=28.738 | | E(DIHE)=6.663 E(IMPR)=13.155 E(VDW )=14.655 E(ELEC)=19.924 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=7.732 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8833.452 E(kin)=5864.286 temperature=327.185 | | Etotal =-14697.738 grad(E)=28.025 E(BOND)=2059.666 E(ANGL)=1604.298 | | E(DIHE)=2865.781 E(IMPR)=332.338 E(VDW )=794.679 E(ELEC)=-22464.460 | | E(HARM)=0.000 E(CDIH)=12.932 E(NCS )=0.000 E(NOE )=97.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.215 E(kin)=65.341 temperature=3.646 | | Etotal =173.522 grad(E)=0.334 E(BOND)=43.645 E(ANGL)=48.651 | | E(DIHE)=7.187 E(IMPR)=19.119 E(VDW )=51.215 E(ELEC)=144.999 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9090.878 E(kin)=5850.971 temperature=326.442 | | Etotal =-14941.850 grad(E)=27.635 E(BOND)=1976.464 E(ANGL)=1594.993 | | E(DIHE)=2858.317 E(IMPR)=312.803 E(VDW )=861.229 E(ELEC)=-22666.732 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=102.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8984.000 E(kin)=5844.451 temperature=326.078 | | Etotal =-14828.450 grad(E)=27.855 E(BOND)=2048.406 E(ANGL)=1582.864 | | E(DIHE)=2860.891 E(IMPR)=307.837 E(VDW )=874.075 E(ELEC)=-22619.115 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=102.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.386 E(kin)=35.261 temperature=1.967 | | Etotal =66.692 grad(E)=0.210 E(BOND)=35.442 E(ANGL)=24.656 | | E(DIHE)=5.109 E(IMPR)=10.342 E(VDW )=10.617 E(ELEC)=43.942 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=6.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8883.635 E(kin)=5857.675 temperature=326.816 | | Etotal =-14741.309 grad(E)=27.968 E(BOND)=2055.912 E(ANGL)=1597.153 | | E(DIHE)=2864.151 E(IMPR)=324.171 E(VDW )=821.144 E(ELEC)=-22516.012 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=98.745 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.907 E(kin)=57.863 temperature=3.228 | | Etotal =159.226 grad(E)=0.309 E(BOND)=41.434 E(ANGL)=43.390 | | E(DIHE)=6.961 E(IMPR)=20.316 E(VDW )=56.454 E(ELEC)=141.334 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9117.418 E(kin)=5856.584 temperature=326.755 | | Etotal =-14974.002 grad(E)=27.525 E(BOND)=2012.198 E(ANGL)=1599.001 | | E(DIHE)=2863.321 E(IMPR)=300.085 E(VDW )=886.809 E(ELEC)=-22744.615 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=98.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9113.589 E(kin)=5828.352 temperature=325.180 | | Etotal =-14941.941 grad(E)=27.666 E(BOND)=2038.331 E(ANGL)=1570.766 | | E(DIHE)=2866.407 E(IMPR)=322.507 E(VDW )=907.863 E(ELEC)=-22758.989 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=98.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.906 E(kin)=32.547 temperature=1.816 | | Etotal =36.534 grad(E)=0.135 E(BOND)=30.676 E(ANGL)=26.583 | | E(DIHE)=5.139 E(IMPR)=14.716 E(VDW )=26.131 E(ELEC)=27.730 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8941.123 E(kin)=5850.344 temperature=326.407 | | Etotal =-14791.467 grad(E)=27.893 E(BOND)=2051.517 E(ANGL)=1590.556 | | E(DIHE)=2864.715 E(IMPR)=323.755 E(VDW )=842.824 E(ELEC)=-22576.756 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=98.764 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.386 E(kin)=54.196 temperature=3.024 | | Etotal =163.999 grad(E)=0.306 E(BOND)=39.760 E(ANGL)=41.463 | | E(DIHE)=6.625 E(IMPR)=19.084 E(VDW )=63.016 E(ELEC)=161.998 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=6.247 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01549 -0.00641 0.03195 ang. mom. [amu A/ps] : 46544.24284 -89366.81450 -21291.48451 kin. ener. [Kcal/mol] : 0.46780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9537.859 E(kin)=5301.830 temperature=295.804 | | Etotal =-14839.689 grad(E)=27.675 E(BOND)=1981.070 E(ANGL)=1646.881 | | E(DIHE)=2863.321 E(IMPR)=417.647 E(VDW )=886.809 E(ELEC)=-22744.615 | | E(HARM)=0.000 E(CDIH)=10.748 E(NCS )=0.000 E(NOE )=98.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9961.717 E(kin)=5426.097 temperature=302.737 | | Etotal =-15387.814 grad(E)=26.791 E(BOND)=1916.712 E(ANGL)=1483.946 | | E(DIHE)=2873.603 E(IMPR)=289.011 E(VDW )=938.307 E(ELEC)=-23003.537 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=104.932 | | 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)=-9772.876 E(kin)=5431.149 temperature=303.019 | | Etotal =-15204.025 grad(E)=26.996 E(BOND)=1978.462 E(ANGL)=1508.250 | | E(DIHE)=2873.352 E(IMPR)=319.332 E(VDW )=949.396 E(ELEC)=-22945.519 | | E(HARM)=0.000 E(CDIH)=11.954 E(NCS )=0.000 E(NOE )=100.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.141 E(kin)=45.738 temperature=2.552 | | Etotal =134.612 grad(E)=0.214 E(BOND)=24.277 E(ANGL)=39.980 | | E(DIHE)=4.969 E(IMPR)=24.490 E(VDW )=31.333 E(ELEC)=84.895 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=5.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10137.322 E(kin)=5376.831 temperature=299.988 | | Etotal =-15514.153 grad(E)=26.522 E(BOND)=1950.037 E(ANGL)=1480.329 | | E(DIHE)=2863.172 E(IMPR)=297.203 E(VDW )=944.791 E(ELEC)=-23163.843 | | E(HARM)=0.000 E(CDIH)=19.701 E(NCS )=0.000 E(NOE )=94.458 | | 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)=-10079.119 E(kin)=5397.434 temperature=301.138 | | Etotal =-15476.554 grad(E)=26.608 E(BOND)=1944.882 E(ANGL)=1470.545 | | E(DIHE)=2865.050 E(IMPR)=287.343 E(VDW )=983.769 E(ELEC)=-23144.300 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=103.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.971 E(kin)=35.227 temperature=1.965 | | Etotal =37.092 grad(E)=0.158 E(BOND)=18.965 E(ANGL)=17.014 | | E(DIHE)=8.376 E(IMPR)=10.366 E(VDW )=43.895 E(ELEC)=53.069 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=10.048 | | 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)=-9925.998 E(kin)=5414.291 temperature=302.078 | | Etotal =-15340.289 grad(E)=26.802 E(BOND)=1961.672 E(ANGL)=1489.398 | | E(DIHE)=2869.201 E(IMPR)=303.338 E(VDW )=966.582 E(ELEC)=-23044.909 | | E(HARM)=0.000 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=101.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.355 E(kin)=44.165 temperature=2.464 | | Etotal =168.274 grad(E)=0.270 E(BOND)=27.503 E(ANGL)=36.047 | | E(DIHE)=8.041 E(IMPR)=24.686 E(VDW )=41.829 E(ELEC)=122.026 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10246.031 E(kin)=5344.369 temperature=298.177 | | Etotal =-15590.399 grad(E)=26.543 E(BOND)=1942.548 E(ANGL)=1461.868 | | E(DIHE)=2857.932 E(IMPR)=305.384 E(VDW )=987.115 E(ELEC)=-23259.170 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=100.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10157.696 E(kin)=5389.531 temperature=300.697 | | Etotal =-15547.227 grad(E)=26.532 E(BOND)=1942.375 E(ANGL)=1464.927 | | E(DIHE)=2862.993 E(IMPR)=296.817 E(VDW )=975.510 E(ELEC)=-23204.504 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=102.680 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.074 E(kin)=34.399 temperature=1.919 | | Etotal =62.175 grad(E)=0.134 E(BOND)=27.518 E(ANGL)=27.528 | | E(DIHE)=6.315 E(IMPR)=11.685 E(VDW )=23.746 E(ELEC)=52.545 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=6.243 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10003.231 E(kin)=5406.038 temperature=301.618 | | Etotal =-15409.268 grad(E)=26.712 E(BOND)=1955.240 E(ANGL)=1481.241 | | E(DIHE)=2867.132 E(IMPR)=301.164 E(VDW )=969.558 E(ELEC)=-23098.108 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=102.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.953 E(kin)=42.791 temperature=2.387 | | Etotal =172.285 grad(E)=0.266 E(BOND)=28.973 E(ANGL)=35.382 | | E(DIHE)=8.060 E(IMPR)=21.477 E(VDW )=37.042 E(ELEC)=128.481 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10194.307 E(kin)=5389.832 temperature=300.714 | | Etotal =-15584.139 grad(E)=26.758 E(BOND)=1956.826 E(ANGL)=1471.625 | | E(DIHE)=2880.685 E(IMPR)=287.130 E(VDW )=1041.046 E(ELEC)=-23328.001 | | E(HARM)=0.000 E(CDIH)=11.532 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)=-10172.963 E(kin)=5372.579 temperature=299.751 | | Etotal =-15545.542 grad(E)=26.544 E(BOND)=1940.070 E(ANGL)=1454.778 | | E(DIHE)=2873.126 E(IMPR)=295.968 E(VDW )=983.315 E(ELEC)=-23206.426 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=100.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.261 E(kin)=33.324 temperature=1.859 | | Etotal =40.311 grad(E)=0.141 E(BOND)=28.717 E(ANGL)=23.705 | | E(DIHE)=5.433 E(IMPR)=9.783 E(VDW )=33.447 E(ELEC)=61.560 | | E(HARM)=0.000 E(CDIH)=3.026 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)=-10045.664 E(kin)=5397.673 temperature=301.151 | | Etotal =-15443.337 grad(E)=26.670 E(BOND)=1951.447 E(ANGL)=1474.625 | | E(DIHE)=2868.630 E(IMPR)=299.865 E(VDW )=972.997 E(ELEC)=-23125.187 | | E(HARM)=0.000 E(CDIH)=12.537 E(NCS )=0.000 E(NOE )=101.748 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.464 E(kin)=43.137 temperature=2.407 | | Etotal =161.709 grad(E)=0.252 E(BOND)=29.646 E(ANGL)=34.795 | | E(DIHE)=7.927 E(IMPR)=19.363 E(VDW )=36.664 E(ELEC)=124.611 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.02633 -0.00073 -0.00169 ang. mom. [amu A/ps] : 130294.73695-265667.41340-171460.96854 kin. ener. [Kcal/mol] : 0.25037 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10502.382 E(kin)=4971.989 temperature=277.401 | | Etotal =-15474.371 grad(E)=26.939 E(BOND)=1926.984 E(ANGL)=1515.769 | | E(DIHE)=2880.685 E(IMPR)=382.596 E(VDW )=1041.046 E(ELEC)=-23328.001 | | E(HARM)=0.000 E(CDIH)=11.532 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 | ------------------------------------------------------------------------------- NBONDS: found 784688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11060.317 E(kin)=4976.917 temperature=277.676 | | Etotal =-16037.233 grad(E)=25.822 E(BOND)=1849.995 E(ANGL)=1381.678 | | E(DIHE)=2880.741 E(IMPR)=281.610 E(VDW )=895.660 E(ELEC)=-23432.078 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=95.873 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10853.296 E(kin)=4997.434 temperature=278.821 | | Etotal =-15850.730 grad(E)=26.121 E(BOND)=1888.260 E(ANGL)=1399.072 | | E(DIHE)=2876.643 E(IMPR)=294.045 E(VDW )=961.880 E(ELEC)=-23382.024 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=98.793 | | 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)=163.053 E(kin)=41.288 temperature=2.304 | | Etotal =135.253 grad(E)=0.293 E(BOND)=35.836 E(ANGL)=30.113 | | E(DIHE)=6.062 E(IMPR)=24.109 E(VDW )=36.903 E(ELEC)=38.440 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=4.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11130.320 E(kin)=4969.976 temperature=277.289 | | Etotal =-16100.296 grad(E)=25.886 E(BOND)=1874.210 E(ANGL)=1352.485 | | E(DIHE)=2862.659 E(IMPR)=285.473 E(VDW )=1110.375 E(ELEC)=-23706.796 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=107.123 | | 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)=-11115.671 E(kin)=4937.316 temperature=275.467 | | Etotal =-16052.987 grad(E)=25.792 E(BOND)=1856.884 E(ANGL)=1388.313 | | E(DIHE)=2867.758 E(IMPR)=291.151 E(VDW )=1002.947 E(ELEC)=-23575.336 | | E(HARM)=0.000 E(CDIH)=12.319 E(NCS )=0.000 E(NOE )=102.977 | | 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)=15.334 E(kin)=27.231 temperature=1.519 | | Etotal =24.490 grad(E)=0.084 E(BOND)=16.914 E(ANGL)=16.557 | | E(DIHE)=7.800 E(IMPR)=10.530 E(VDW )=62.241 E(ELEC)=68.445 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=6.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10984.483 E(kin)=4967.375 temperature=277.144 | | Etotal =-15951.859 grad(E)=25.957 E(BOND)=1872.572 E(ANGL)=1393.692 | | E(DIHE)=2872.201 E(IMPR)=292.598 E(VDW )=982.413 E(ELEC)=-23478.680 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=100.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.988 E(kin)=46.116 temperature=2.573 | | Etotal =140.263 grad(E)=0.271 E(BOND)=32.113 E(ANGL)=24.888 | | E(DIHE)=8.279 E(IMPR)=18.659 E(VDW )=55.132 E(ELEC)=111.461 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=6.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11289.361 E(kin)=4902.161 temperature=273.505 | | Etotal =-16191.522 grad(E)=25.718 E(BOND)=1834.366 E(ANGL)=1368.473 | | E(DIHE)=2877.353 E(IMPR)=252.684 E(VDW )=1039.758 E(ELEC)=-23668.833 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=92.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11267.533 E(kin)=4947.153 temperature=276.015 | | Etotal =-16214.686 grad(E)=25.583 E(BOND)=1851.497 E(ANGL)=1361.786 | | E(DIHE)=2873.633 E(IMPR)=275.234 E(VDW )=1102.143 E(ELEC)=-23788.102 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=95.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.098 E(kin)=30.775 temperature=1.717 | | Etotal =36.164 grad(E)=0.139 E(BOND)=21.690 E(ANGL)=17.807 | | E(DIHE)=6.580 E(IMPR)=11.284 E(VDW )=37.158 E(ELEC)=56.071 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=7.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11078.833 E(kin)=4960.635 temperature=276.768 | | Etotal =-16039.468 grad(E)=25.832 E(BOND)=1865.547 E(ANGL)=1383.057 | | E(DIHE)=2872.678 E(IMPR)=286.810 E(VDW )=1022.323 E(ELEC)=-23581.821 | | E(HARM)=0.000 E(CDIH)=12.739 E(NCS )=0.000 E(NOE )=99.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.707 E(kin)=42.712 temperature=2.383 | | Etotal =170.007 grad(E)=0.294 E(BOND)=30.709 E(ANGL)=27.292 | | E(DIHE)=7.783 E(IMPR)=18.481 E(VDW )=75.314 E(ELEC)=174.947 | | E(HARM)=0.000 E(CDIH)=2.639 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 | ------------------------------------------------------------------------------- NBONDS: found 791780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11246.672 E(kin)=4922.588 temperature=274.645 | | Etotal =-16169.260 grad(E)=25.519 E(BOND)=1856.104 E(ANGL)=1373.775 | | E(DIHE)=2863.321 E(IMPR)=264.040 E(VDW )=1134.844 E(ELEC)=-23765.287 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=93.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11259.109 E(kin)=4923.496 temperature=274.695 | | Etotal =-16182.605 grad(E)=25.589 E(BOND)=1850.421 E(ANGL)=1364.132 | | E(DIHE)=2875.063 E(IMPR)=275.629 E(VDW )=1083.289 E(ELEC)=-23740.412 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=98.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.648 E(kin)=27.749 temperature=1.548 | | Etotal =31.051 grad(E)=0.186 E(BOND)=23.195 E(ANGL)=19.271 | | E(DIHE)=8.840 E(IMPR)=12.196 E(VDW )=18.906 E(ELEC)=23.512 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=5.282 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11123.902 E(kin)=4951.350 temperature=276.250 | | Etotal =-16075.252 grad(E)=25.771 E(BOND)=1861.766 E(ANGL)=1378.326 | | E(DIHE)=2873.274 E(IMPR)=284.015 E(VDW )=1037.565 E(ELEC)=-23621.469 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=98.986 | | 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 200 steps ----------------------- | E(kin)+E(total)=188.405 E(kin)=42.654 temperature=2.380 | | Etotal =160.497 grad(E)=0.291 E(BOND)=29.743 E(ANGL)=26.808 | | E(DIHE)=8.126 E(IMPR)=17.798 E(VDW )=70.996 E(ELEC)=166.760 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=6.809 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01647 -0.00419 -0.02983 ang. mom. [amu A/ps] : 127716.37817 50792.60862 122826.19622 kin. ener. [Kcal/mol] : 0.42346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11712.869 E(kin)=4354.689 temperature=242.960 | | Etotal =-16067.558 grad(E)=25.778 E(BOND)=1828.708 E(ANGL)=1417.381 | | E(DIHE)=2863.321 E(IMPR)=349.533 E(VDW )=1134.844 E(ELEC)=-23765.287 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=93.265 | | 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 793767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12165.984 E(kin)=4498.229 temperature=250.969 | | Etotal =-16664.213 grad(E)=24.509 E(BOND)=1723.695 E(ANGL)=1249.405 | | E(DIHE)=2866.001 E(IMPR)=252.247 E(VDW )=1086.036 E(ELEC)=-23939.433 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=92.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12005.538 E(kin)=4538.436 temperature=253.212 | | Etotal =-16543.974 grad(E)=24.713 E(BOND)=1757.103 E(ANGL)=1263.645 | | E(DIHE)=2876.891 E(IMPR)=270.564 E(VDW )=1066.570 E(ELEC)=-23883.271 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=94.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.866 E(kin)=44.325 temperature=2.473 | | Etotal =123.202 grad(E)=0.255 E(BOND)=22.638 E(ANGL)=31.618 | | E(DIHE)=8.001 E(IMPR)=17.900 E(VDW )=31.489 E(ELEC)=49.161 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12200.666 E(kin)=4520.897 temperature=252.233 | | Etotal =-16721.563 grad(E)=24.292 E(BOND)=1699.409 E(ANGL)=1240.227 | | E(DIHE)=2869.866 E(IMPR)=261.063 E(VDW )=1079.453 E(ELEC)=-23989.544 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=107.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12170.030 E(kin)=4485.258 temperature=250.245 | | Etotal =-16655.288 grad(E)=24.488 E(BOND)=1748.451 E(ANGL)=1243.949 | | E(DIHE)=2872.234 E(IMPR)=262.249 E(VDW )=1109.729 E(ELEC)=-24003.163 | | E(HARM)=0.000 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=99.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.744 E(kin)=35.371 temperature=1.973 | | Etotal =47.813 grad(E)=0.178 E(BOND)=20.839 E(ANGL)=25.323 | | E(DIHE)=5.222 E(IMPR)=11.831 E(VDW )=30.110 E(ELEC)=37.480 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=7.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12087.784 E(kin)=4511.847 temperature=251.728 | | Etotal =-16599.631 grad(E)=24.600 E(BOND)=1752.777 E(ANGL)=1253.797 | | E(DIHE)=2874.563 E(IMPR)=266.406 E(VDW )=1088.150 E(ELEC)=-23943.217 | | E(HARM)=0.000 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=97.053 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.799 E(kin)=48.113 temperature=2.684 | | Etotal =108.766 grad(E)=0.247 E(BOND)=22.183 E(ANGL)=30.290 | | E(DIHE)=7.146 E(IMPR)=15.731 E(VDW )=37.613 E(ELEC)=74.191 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12258.824 E(kin)=4477.889 temperature=249.834 | | Etotal =-16736.713 grad(E)=24.482 E(BOND)=1757.201 E(ANGL)=1193.552 | | E(DIHE)=2870.164 E(IMPR)=265.148 E(VDW )=1086.711 E(ELEC)=-24017.760 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=97.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12238.017 E(kin)=4487.764 temperature=250.385 | | Etotal =-16725.782 grad(E)=24.427 E(BOND)=1737.234 E(ANGL)=1238.958 | | E(DIHE)=2876.707 E(IMPR)=266.192 E(VDW )=1116.000 E(ELEC)=-24071.351 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=99.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.681 E(kin)=18.392 temperature=1.026 | | Etotal =20.172 grad(E)=0.114 E(BOND)=16.813 E(ANGL)=15.898 | | E(DIHE)=5.358 E(IMPR)=8.670 E(VDW )=20.028 E(ELEC)=27.612 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12137.862 E(kin)=4503.819 temperature=251.281 | | Etotal =-16641.681 grad(E)=24.543 E(BOND)=1747.596 E(ANGL)=1248.851 | | E(DIHE)=2875.278 E(IMPR)=266.335 E(VDW )=1097.433 E(ELEC)=-23985.928 | | E(HARM)=0.000 E(CDIH)=10.941 E(NCS )=0.000 E(NOE )=97.813 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.491 E(kin)=42.248 temperature=2.357 | | Etotal =107.512 grad(E)=0.227 E(BOND)=21.817 E(ANGL)=27.291 | | E(DIHE)=6.681 E(IMPR)=13.786 E(VDW )=35.345 E(ELEC)=87.018 | | E(HARM)=0.000 E(CDIH)=2.751 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 791599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12381.905 E(kin)=4492.394 temperature=250.643 | | Etotal =-16874.298 grad(E)=23.978 E(BOND)=1700.232 E(ANGL)=1228.922 | | E(DIHE)=2869.210 E(IMPR)=276.381 E(VDW )=1138.654 E(ELEC)=-24193.578 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=95.727 | | 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)=-12295.060 E(kin)=4495.301 temperature=250.805 | | Etotal =-16790.361 grad(E)=24.328 E(BOND)=1735.785 E(ANGL)=1225.522 | | E(DIHE)=2872.838 E(IMPR)=256.915 E(VDW )=1153.669 E(ELEC)=-24140.353 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=92.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.110 E(kin)=34.052 temperature=1.900 | | Etotal =69.645 grad(E)=0.194 E(BOND)=23.816 E(ANGL)=13.715 | | E(DIHE)=5.837 E(IMPR)=11.904 E(VDW )=23.462 E(ELEC)=75.072 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=8.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12177.161 E(kin)=4501.690 temperature=251.162 | | Etotal =-16678.851 grad(E)=24.489 E(BOND)=1744.643 E(ANGL)=1243.019 | | E(DIHE)=2874.668 E(IMPR)=263.980 E(VDW )=1111.492 E(ELEC)=-24024.534 | | E(HARM)=0.000 E(CDIH)=11.323 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)=136.434 E(kin)=40.524 temperature=2.261 | | Etotal =118.434 grad(E)=0.238 E(BOND)=22.911 E(ANGL)=26.602 | | E(DIHE)=6.566 E(IMPR)=13.950 E(VDW )=40.835 E(ELEC)=107.515 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=7.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.01297 0.00460 0.03917 ang. mom. [amu A/ps] : -72522.17404-127935.57850 -31594.53276 kin. ener. [Kcal/mol] : 0.61937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12734.754 E(kin)=4037.004 temperature=225.236 | | Etotal =-16771.758 grad(E)=24.602 E(BOND)=1675.939 E(ANGL)=1268.488 | | E(DIHE)=2869.210 E(IMPR)=363.648 E(VDW )=1138.654 E(ELEC)=-24193.578 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=95.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13227.520 E(kin)=4084.348 temperature=227.877 | | Etotal =-17311.869 grad(E)=23.605 E(BOND)=1629.535 E(ANGL)=1105.628 | | E(DIHE)=2850.522 E(IMPR)=253.908 E(VDW )=1167.136 E(ELEC)=-24424.738 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=95.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13014.910 E(kin)=4093.619 temperature=228.394 | | Etotal =-17108.529 grad(E)=24.068 E(BOND)=1663.183 E(ANGL)=1175.995 | | E(DIHE)=2863.041 E(IMPR)=265.457 E(VDW )=1150.609 E(ELEC)=-24339.925 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=102.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.916 E(kin)=28.001 temperature=1.562 | | Etotal =139.148 grad(E)=0.258 E(BOND)=21.963 E(ANGL)=35.454 | | E(DIHE)=10.756 E(IMPR)=17.911 E(VDW )=17.536 E(ELEC)=91.205 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=7.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13296.583 E(kin)=4013.292 temperature=223.913 | | Etotal =-17309.875 grad(E)=23.867 E(BOND)=1640.230 E(ANGL)=1123.903 | | E(DIHE)=2875.006 E(IMPR)=257.072 E(VDW )=1294.944 E(ELEC)=-24612.249 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=103.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13288.987 E(kin)=4040.174 temperature=225.413 | | Etotal =-17329.161 grad(E)=23.695 E(BOND)=1633.076 E(ANGL)=1134.552 | | E(DIHE)=2869.990 E(IMPR)=254.028 E(VDW )=1243.736 E(ELEC)=-24570.539 | | E(HARM)=0.000 E(CDIH)=9.139 E(NCS )=0.000 E(NOE )=96.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.820 E(kin)=28.083 temperature=1.567 | | Etotal =29.319 grad(E)=0.206 E(BOND)=20.015 E(ANGL)=21.987 | | E(DIHE)=4.906 E(IMPR)=10.017 E(VDW )=50.302 E(ELEC)=72.438 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=7.166 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13151.949 E(kin)=4066.897 temperature=226.903 | | Etotal =-17218.845 grad(E)=23.882 E(BOND)=1648.130 E(ANGL)=1155.273 | | E(DIHE)=2866.515 E(IMPR)=259.742 E(VDW )=1197.172 E(ELEC)=-24455.232 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=99.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.304 E(kin)=38.736 temperature=2.161 | | Etotal =149.267 grad(E)=0.299 E(BOND)=25.848 E(ANGL)=36.050 | | E(DIHE)=9.053 E(IMPR)=15.596 E(VDW )=59.892 E(ELEC)=141.699 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=7.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13374.622 E(kin)=4085.198 temperature=227.925 | | Etotal =-17459.820 grad(E)=23.512 E(BOND)=1603.957 E(ANGL)=1106.042 | | E(DIHE)=2857.253 E(IMPR)=257.983 E(VDW )=1247.684 E(ELEC)=-24641.666 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=99.548 | | 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)=-13321.250 E(kin)=4044.350 temperature=225.645 | | Etotal =-17365.599 grad(E)=23.608 E(BOND)=1642.584 E(ANGL)=1138.347 | | E(DIHE)=2869.073 E(IMPR)=249.614 E(VDW )=1290.234 E(ELEC)=-24663.352 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=97.778 | | 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)=37.955 E(kin)=27.694 temperature=1.545 | | Etotal =50.027 grad(E)=0.172 E(BOND)=18.105 E(ANGL)=20.525 | | E(DIHE)=6.124 E(IMPR)=6.201 E(VDW )=25.075 E(ELEC)=20.005 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=7.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13208.382 E(kin)=4059.381 temperature=226.484 | | Etotal =-17267.763 grad(E)=23.790 E(BOND)=1646.281 E(ANGL)=1149.631 | | E(DIHE)=2867.368 E(IMPR)=256.366 E(VDW )=1228.193 E(ELEC)=-24524.605 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=99.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.340 E(kin)=36.999 temperature=2.064 | | Etotal =143.087 grad(E)=0.293 E(BOND)=23.696 E(ANGL)=32.718 | | E(DIHE)=8.282 E(IMPR)=14.063 E(VDW )=67.272 E(ELEC)=152.133 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=7.640 | | 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 797171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13363.249 E(kin)=4078.474 temperature=227.549 | | Etotal =-17441.723 grad(E)=23.333 E(BOND)=1607.715 E(ANGL)=1135.832 | | E(DIHE)=2861.119 E(IMPR)=240.927 E(VDW )=1297.458 E(ELEC)=-24678.354 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=87.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13358.200 E(kin)=4030.596 temperature=224.878 | | Etotal =-17388.796 grad(E)=23.560 E(BOND)=1628.002 E(ANGL)=1130.059 | | E(DIHE)=2866.189 E(IMPR)=251.526 E(VDW )=1255.630 E(ELEC)=-24631.996 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=102.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.041 E(kin)=23.058 temperature=1.286 | | Etotal =23.610 grad(E)=0.156 E(BOND)=22.199 E(ANGL)=24.507 | | E(DIHE)=4.560 E(IMPR)=7.443 E(VDW )=29.317 E(ELEC)=49.797 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13245.837 E(kin)=4052.185 temperature=226.083 | | Etotal =-17298.021 grad(E)=23.733 E(BOND)=1641.711 E(ANGL)=1144.738 | | E(DIHE)=2867.073 E(IMPR)=255.156 E(VDW )=1235.052 E(ELEC)=-24551.453 | | E(HARM)=0.000 E(CDIH)=9.767 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 200 steps ----------------------- | E(kin)+E(total)=157.356 E(kin)=36.263 temperature=2.023 | | Etotal =135.061 grad(E)=0.284 E(BOND)=24.637 E(ANGL)=32.013 | | E(DIHE)=7.543 E(IMPR)=12.906 E(VDW )=61.238 E(ELEC)=141.918 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=7.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00927 0.01777 0.00663 ang. mom. [amu A/ps] : -60720.92742 -1401.88190 -34718.18456 kin. ener. [Kcal/mol] : 0.16015 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13854.807 E(kin)=3554.083 temperature=198.292 | | Etotal =-17408.890 grad(E)=23.458 E(BOND)=1583.354 E(ANGL)=1172.962 | | E(DIHE)=2861.119 E(IMPR)=260.991 E(VDW )=1297.458 E(ELEC)=-24678.354 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=87.194 | | 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 799095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14297.895 E(kin)=3643.496 temperature=203.281 | | Etotal =-17941.390 grad(E)=22.224 E(BOND)=1504.437 E(ANGL)=1052.358 | | E(DIHE)=2865.492 E(IMPR)=244.038 E(VDW )=1326.548 E(ELEC)=-25033.904 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=93.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14137.501 E(kin)=3640.291 temperature=203.102 | | Etotal =-17777.792 grad(E)=22.628 E(BOND)=1550.292 E(ANGL)=1065.751 | | E(DIHE)=2873.757 E(IMPR)=229.721 E(VDW )=1264.234 E(ELEC)=-24866.995 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=96.935 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.149 E(kin)=41.210 temperature=2.299 | | Etotal =122.171 grad(E)=0.278 E(BOND)=34.224 E(ANGL)=38.423 | | E(DIHE)=6.933 E(IMPR)=8.759 E(VDW )=37.301 E(ELEC)=92.053 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14444.484 E(kin)=3603.300 temperature=201.038 | | Etotal =-18047.784 grad(E)=22.133 E(BOND)=1487.814 E(ANGL)=1035.505 | | E(DIHE)=2859.806 E(IMPR)=218.392 E(VDW )=1348.223 E(ELEC)=-25090.446 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=84.678 | | 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)=-14410.588 E(kin)=3601.856 temperature=200.958 | | Etotal =-18012.444 grad(E)=22.187 E(BOND)=1526.164 E(ANGL)=1029.599 | | E(DIHE)=2863.977 E(IMPR)=223.157 E(VDW )=1364.546 E(ELEC)=-25123.328 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=93.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.225 E(kin)=25.011 temperature=1.395 | | Etotal =33.692 grad(E)=0.107 E(BOND)=20.664 E(ANGL)=15.426 | | E(DIHE)=4.114 E(IMPR)=10.137 E(VDW )=14.086 E(ELEC)=32.696 | | E(HARM)=0.000 E(CDIH)=2.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14274.045 E(kin)=3621.073 temperature=202.030 | | Etotal =-17895.118 grad(E)=22.408 E(BOND)=1538.228 E(ANGL)=1047.675 | | E(DIHE)=2868.867 E(IMPR)=226.439 E(VDW )=1314.390 E(ELEC)=-24995.162 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=95.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.112 E(kin)=39.131 temperature=2.183 | | Etotal =147.634 grad(E)=0.305 E(BOND)=30.736 E(ANGL)=34.407 | | E(DIHE)=7.510 E(IMPR)=10.026 E(VDW )=57.537 E(ELEC)=145.596 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14441.539 E(kin)=3620.959 temperature=202.023 | | Etotal =-18062.498 grad(E)=21.933 E(BOND)=1492.158 E(ANGL)=1004.630 | | E(DIHE)=2849.373 E(IMPR)=219.401 E(VDW )=1312.178 E(ELEC)=-25053.332 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=104.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14431.676 E(kin)=3584.595 temperature=199.995 | | Etotal =-18016.272 grad(E)=22.152 E(BOND)=1516.543 E(ANGL)=1026.914 | | E(DIHE)=2860.396 E(IMPR)=223.304 E(VDW )=1341.010 E(ELEC)=-25084.606 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=90.939 | | 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)=11.864 E(kin)=23.496 temperature=1.311 | | Etotal =24.282 grad(E)=0.142 E(BOND)=16.996 E(ANGL)=17.575 | | E(DIHE)=6.319 E(IMPR)=8.342 E(VDW )=18.246 E(ELEC)=13.540 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=6.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14326.589 E(kin)=3608.914 temperature=201.351 | | Etotal =-17935.503 grad(E)=22.322 E(BOND)=1530.999 E(ANGL)=1040.755 | | E(DIHE)=2866.043 E(IMPR)=225.394 E(VDW )=1323.263 E(ELEC)=-25024.976 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=93.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.835 E(kin)=38.737 temperature=2.161 | | Etotal =134.123 grad(E)=0.289 E(BOND)=28.820 E(ANGL)=31.432 | | E(DIHE)=8.177 E(IMPR)=9.612 E(VDW )=49.754 E(ELEC)=126.376 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14441.551 E(kin)=3599.864 temperature=200.846 | | Etotal =-18041.415 grad(E)=22.040 E(BOND)=1500.739 E(ANGL)=1041.971 | | E(DIHE)=2868.726 E(IMPR)=239.405 E(VDW )=1295.706 E(ELEC)=-25087.037 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=89.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14462.772 E(kin)=3583.989 temperature=199.961 | | Etotal =-18046.761 grad(E)=22.121 E(BOND)=1518.489 E(ANGL)=1042.583 | | E(DIHE)=2855.772 E(IMPR)=221.142 E(VDW )=1301.960 E(ELEC)=-25094.949 | | E(HARM)=0.000 E(CDIH)=9.569 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 50 steps ----------------------- | E(kin)+E(total)=11.778 E(kin)=20.579 temperature=1.148 | | Etotal =23.128 grad(E)=0.141 E(BOND)=17.019 E(ANGL)=14.644 | | E(DIHE)=6.717 E(IMPR)=8.220 E(VDW )=14.675 E(ELEC)=16.950 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14360.635 E(kin)=3602.683 temperature=201.004 | | Etotal =-17963.317 grad(E)=22.272 E(BOND)=1527.872 E(ANGL)=1041.212 | | E(DIHE)=2863.476 E(IMPR)=224.331 E(VDW )=1317.937 E(ELEC)=-25042.469 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=94.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.574 E(kin)=36.712 temperature=2.048 | | Etotal =126.279 grad(E)=0.274 E(BOND)=26.920 E(ANGL)=28.200 | | E(DIHE)=9.011 E(IMPR)=9.464 E(VDW )=44.671 E(ELEC)=113.878 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=7.188 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.01175 0.02520 -0.01204 ang. mom. [amu A/ps] : -98716.49133 183643.50452-117475.76625 kin. ener. [Kcal/mol] : 0.32993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14809.460 E(kin)=3206.697 temperature=178.911 | | Etotal =-18016.157 grad(E)=22.107 E(BOND)=1480.862 E(ANGL)=1076.292 | | E(DIHE)=2868.726 E(IMPR)=250.219 E(VDW )=1295.706 E(ELEC)=-25087.037 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=89.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15348.848 E(kin)=3179.004 temperature=177.365 | | Etotal =-18527.852 grad(E)=20.953 E(BOND)=1420.941 E(ANGL)=936.092 | | E(DIHE)=2866.006 E(IMPR)=214.742 E(VDW )=1357.995 E(ELEC)=-25421.609 | | E(HARM)=0.000 E(CDIH)=10.019 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15144.009 E(kin)=3202.052 temperature=178.651 | | Etotal =-18346.061 grad(E)=21.259 E(BOND)=1458.960 E(ANGL)=976.142 | | E(DIHE)=2861.255 E(IMPR)=214.272 E(VDW )=1287.720 E(ELEC)=-25250.445 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=97.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.055 E(kin)=35.214 temperature=1.965 | | Etotal =125.926 grad(E)=0.323 E(BOND)=21.755 E(ANGL)=30.994 | | E(DIHE)=3.879 E(IMPR)=9.473 E(VDW )=30.434 E(ELEC)=100.152 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15470.101 E(kin)=3200.044 temperature=178.539 | | Etotal =-18670.146 grad(E)=20.532 E(BOND)=1408.483 E(ANGL)=912.089 | | E(DIHE)=2858.481 E(IMPR)=210.629 E(VDW )=1438.360 E(ELEC)=-25596.501 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=91.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15402.409 E(kin)=3151.966 temperature=175.857 | | Etotal =-18554.375 grad(E)=20.863 E(BOND)=1443.243 E(ANGL)=927.017 | | E(DIHE)=2868.033 E(IMPR)=206.210 E(VDW )=1440.827 E(ELEC)=-25540.531 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=92.928 | | 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)=29.709 E(kin)=22.308 temperature=1.245 | | Etotal =42.723 grad(E)=0.206 E(BOND)=21.003 E(ANGL)=19.398 | | E(DIHE)=4.695 E(IMPR)=8.179 E(VDW )=26.817 E(ELEC)=37.489 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=7.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15273.209 E(kin)=3177.009 temperature=177.254 | | Etotal =-18450.218 grad(E)=21.061 E(BOND)=1451.102 E(ANGL)=951.579 | | E(DIHE)=2864.644 E(IMPR)=210.241 E(VDW )=1364.273 E(ELEC)=-25395.488 | | E(HARM)=0.000 E(CDIH)=8.333 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.394 E(kin)=38.678 temperature=2.158 | | Etotal =140.321 grad(E)=0.336 E(BOND)=22.781 E(ANGL)=35.662 | | E(DIHE)=5.480 E(IMPR)=9.725 E(VDW )=81.750 E(ELEC)=163.571 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=6.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15533.097 E(kin)=3142.352 temperature=175.321 | | Etotal =-18675.449 grad(E)=20.382 E(BOND)=1418.922 E(ANGL)=921.417 | | E(DIHE)=2866.898 E(IMPR)=208.729 E(VDW )=1411.785 E(ELEC)=-25595.857 | | E(HARM)=0.000 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=82.500 | | 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)=-15521.923 E(kin)=3142.315 temperature=175.318 | | Etotal =-18664.238 grad(E)=20.673 E(BOND)=1423.215 E(ANGL)=920.247 | | E(DIHE)=2860.883 E(IMPR)=206.266 E(VDW )=1425.187 E(ELEC)=-25600.606 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=91.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.484 E(kin)=23.412 temperature=1.306 | | Etotal =25.537 grad(E)=0.234 E(BOND)=19.344 E(ANGL)=18.767 | | E(DIHE)=6.325 E(IMPR)=5.522 E(VDW )=15.236 E(ELEC)=21.979 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=5.665 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15356.114 E(kin)=3165.445 temperature=176.609 | | Etotal =-18521.558 grad(E)=20.932 E(BOND)=1441.806 E(ANGL)=941.135 | | E(DIHE)=2863.390 E(IMPR)=208.916 E(VDW )=1384.578 E(ELEC)=-25463.860 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=93.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.631 E(kin)=38.046 temperature=2.123 | | Etotal =153.371 grad(E)=0.356 E(BOND)=25.368 E(ANGL)=34.401 | | E(DIHE)=6.042 E(IMPR)=8.759 E(VDW )=73.194 E(ELEC)=165.371 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=6.601 | | 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 809697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15513.180 E(kin)=3135.576 temperature=174.942 | | Etotal =-18648.756 grad(E)=20.760 E(BOND)=1465.714 E(ANGL)=946.326 | | E(DIHE)=2857.499 E(IMPR)=195.274 E(VDW )=1496.812 E(ELEC)=-25714.953 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=96.144 | | 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)=-15529.518 E(kin)=3134.780 temperature=174.898 | | Etotal =-18664.298 grad(E)=20.675 E(BOND)=1426.933 E(ANGL)=923.932 | | E(DIHE)=2866.258 E(IMPR)=207.126 E(VDW )=1427.365 E(ELEC)=-25618.395 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=93.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.638 E(kin)=21.604 temperature=1.205 | | Etotal =23.693 grad(E)=0.229 E(BOND)=19.445 E(ANGL)=23.845 | | E(DIHE)=7.676 E(IMPR)=7.581 E(VDW )=38.957 E(ELEC)=44.598 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=4.066 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15399.465 E(kin)=3157.779 temperature=176.181 | | Etotal =-18557.243 grad(E)=20.867 E(BOND)=1438.088 E(ANGL)=936.834 | | E(DIHE)=2864.107 E(IMPR)=208.468 E(VDW )=1395.275 E(ELEC)=-25502.494 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=93.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.353 E(kin)=37.130 temperature=2.072 | | Etotal =146.979 grad(E)=0.347 E(BOND)=24.873 E(ANGL)=32.942 | | E(DIHE)=6.607 E(IMPR)=8.515 E(VDW )=68.853 E(ELEC)=159.642 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=6.069 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.00549 0.02282 0.01167 ang. mom. [amu A/ps] :-113377.05311 -24977.81365 -94092.08020 kin. ener. [Kcal/mol] : 0.24679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15968.987 E(kin)=2649.489 temperature=147.822 | | Etotal =-18618.476 grad(E)=20.881 E(BOND)=1454.677 E(ANGL)=979.433 | | E(DIHE)=2857.499 E(IMPR)=203.484 E(VDW )=1496.812 E(ELEC)=-25714.953 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=96.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16452.612 E(kin)=2693.855 temperature=150.298 | | Etotal =-19146.467 grad(E)=19.525 E(BOND)=1315.713 E(ANGL)=832.914 | | E(DIHE)=2864.438 E(IMPR)=196.371 E(VDW )=1501.852 E(ELEC)=-25953.233 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=84.452 | | 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)=-16248.639 E(kin)=2748.036 temperature=153.321 | | Etotal =-18996.675 grad(E)=19.812 E(BOND)=1349.260 E(ANGL)=869.475 | | E(DIHE)=2863.611 E(IMPR)=188.020 E(VDW )=1446.158 E(ELEC)=-25814.478 | | E(HARM)=0.000 E(CDIH)=10.381 E(NCS )=0.000 E(NOE )=90.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.054 E(kin)=34.498 temperature=1.925 | | Etotal =138.522 grad(E)=0.324 E(BOND)=39.134 E(ANGL)=40.182 | | E(DIHE)=5.971 E(IMPR)=6.842 E(VDW )=25.595 E(ELEC)=96.675 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=3.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16497.046 E(kin)=2716.421 temperature=151.557 | | Etotal =-19213.467 grad(E)=19.199 E(BOND)=1328.770 E(ANGL)=824.544 | | E(DIHE)=2857.144 E(IMPR)=186.124 E(VDW )=1554.900 E(ELEC)=-26060.875 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=90.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16484.876 E(kin)=2693.974 temperature=150.304 | | Etotal =-19178.850 grad(E)=19.421 E(BOND)=1331.447 E(ANGL)=832.965 | | E(DIHE)=2859.252 E(IMPR)=186.868 E(VDW )=1524.876 E(ELEC)=-26014.081 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=91.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.912 E(kin)=20.471 temperature=1.142 | | Etotal =21.317 grad(E)=0.139 E(BOND)=34.529 E(ANGL)=11.083 | | E(DIHE)=3.754 E(IMPR)=6.023 E(VDW )=23.628 E(ELEC)=43.868 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16366.758 E(kin)=2721.005 temperature=151.812 | | Etotal =-19087.763 grad(E)=19.616 E(BOND)=1340.354 E(ANGL)=851.220 | | E(DIHE)=2861.432 E(IMPR)=187.444 E(VDW )=1485.517 E(ELEC)=-25914.280 | | E(HARM)=0.000 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=91.277 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.981 E(kin)=39.183 temperature=2.186 | | Etotal =134.604 grad(E)=0.317 E(BOND)=37.963 E(ANGL)=34.669 | | E(DIHE)=5.443 E(IMPR)=6.471 E(VDW )=46.431 E(ELEC)=124.882 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16531.200 E(kin)=2711.184 temperature=151.264 | | Etotal =-19242.384 grad(E)=19.310 E(BOND)=1290.628 E(ANGL)=808.876 | | E(DIHE)=2856.084 E(IMPR)=194.473 E(VDW )=1510.314 E(ELEC)=-26002.756 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=91.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16532.290 E(kin)=2693.148 temperature=150.258 | | Etotal =-19225.437 grad(E)=19.356 E(BOND)=1326.785 E(ANGL)=820.353 | | E(DIHE)=2852.385 E(IMPR)=185.308 E(VDW )=1566.597 E(ELEC)=-26075.704 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=92.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.215 E(kin)=23.181 temperature=1.293 | | Etotal =20.260 grad(E)=0.135 E(BOND)=27.967 E(ANGL)=11.938 | | E(DIHE)=3.007 E(IMPR)=4.258 E(VDW )=27.397 E(ELEC)=37.529 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16421.935 E(kin)=2711.719 temperature=151.294 | | Etotal =-19133.654 grad(E)=19.529 E(BOND)=1335.831 E(ANGL)=840.931 | | E(DIHE)=2858.416 E(IMPR)=186.732 E(VDW )=1512.544 E(ELEC)=-25968.088 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=91.551 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.996 E(kin)=37.082 temperature=2.069 | | Etotal =128.171 grad(E)=0.297 E(BOND)=35.531 E(ANGL)=32.566 | | E(DIHE)=6.399 E(IMPR)=5.914 E(VDW )=56.110 E(ELEC)=129.062 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16495.263 E(kin)=2726.070 temperature=152.095 | | Etotal =-19221.333 grad(E)=19.281 E(BOND)=1308.582 E(ANGL)=848.952 | | E(DIHE)=2858.134 E(IMPR)=181.221 E(VDW )=1476.071 E(ELEC)=-25998.521 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=94.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16497.751 E(kin)=2684.445 temperature=149.773 | | Etotal =-19182.196 grad(E)=19.429 E(BOND)=1328.093 E(ANGL)=850.592 | | E(DIHE)=2857.360 E(IMPR)=184.215 E(VDW )=1494.944 E(ELEC)=-25999.361 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=93.302 | | 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)=13.979 E(kin)=23.374 temperature=1.304 | | Etotal =21.700 grad(E)=0.175 E(BOND)=33.564 E(ANGL)=13.145 | | E(DIHE)=4.101 E(IMPR)=6.518 E(VDW )=10.545 E(ELEC)=29.672 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=6.233 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16440.889 E(kin)=2704.901 temperature=150.914 | | Etotal =-19145.790 grad(E)=19.504 E(BOND)=1333.896 E(ANGL)=843.346 | | E(DIHE)=2858.152 E(IMPR)=186.103 E(VDW )=1508.144 E(ELEC)=-25975.906 | | E(HARM)=0.000 E(CDIH)=8.487 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.683 E(kin)=36.158 temperature=2.017 | | Etotal =113.492 grad(E)=0.275 E(BOND)=35.209 E(ANGL)=29.259 | | E(DIHE)=5.927 E(IMPR)=6.168 E(VDW )=49.468 E(ELEC)=113.562 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.01593 0.01504 -0.00973 ang. mom. [amu A/ps] : -93235.40806-155398.30443 -58114.77786 kin. ener. [Kcal/mol] : 0.20646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16967.464 E(kin)=2217.027 temperature=123.694 | | Etotal =-19184.491 grad(E)=19.465 E(BOND)=1308.582 E(ANGL)=879.689 | | E(DIHE)=2858.134 E(IMPR)=187.326 E(VDW )=1476.071 E(ELEC)=-25998.521 | | E(HARM)=0.000 E(CDIH)=9.382 E(NCS )=0.000 E(NOE )=94.846 | | 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 815218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17422.014 E(kin)=2254.917 temperature=125.808 | | Etotal =-19676.931 grad(E)=18.087 E(BOND)=1223.398 E(ANGL)=754.919 | | E(DIHE)=2850.709 E(IMPR)=169.366 E(VDW )=1510.845 E(ELEC)=-26288.229 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=94.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17239.890 E(kin)=2296.320 temperature=128.118 | | Etotal =-19536.210 grad(E)=18.362 E(BOND)=1255.715 E(ANGL)=777.884 | | E(DIHE)=2853.581 E(IMPR)=170.259 E(VDW )=1454.753 E(ELEC)=-26153.331 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=96.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.941 E(kin)=32.069 temperature=1.789 | | Etotal =136.104 grad(E)=0.340 E(BOND)=24.529 E(ANGL)=27.842 | | E(DIHE)=7.227 E(IMPR)=6.158 E(VDW )=31.162 E(ELEC)=106.942 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=6.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 816651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17534.480 E(kin)=2210.044 temperature=123.304 | | Etotal =-19744.524 grad(E)=17.996 E(BOND)=1223.839 E(ANGL)=735.340 | | E(DIHE)=2853.416 E(IMPR)=164.964 E(VDW )=1646.834 E(ELEC)=-26463.955 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=89.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17481.470 E(kin)=2253.164 temperature=125.710 | | Etotal =-19734.634 grad(E)=17.894 E(BOND)=1241.514 E(ANGL)=726.694 | | E(DIHE)=2850.542 E(IMPR)=161.545 E(VDW )=1621.030 E(ELEC)=-26432.313 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=89.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.094 E(kin)=17.781 temperature=0.992 | | Etotal =40.707 grad(E)=0.152 E(BOND)=24.601 E(ANGL)=11.463 | | E(DIHE)=2.660 E(IMPR)=4.774 E(VDW )=44.136 E(ELEC)=79.615 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=2.979 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17360.680 E(kin)=2274.742 temperature=126.914 | | Etotal =-19635.422 grad(E)=18.128 E(BOND)=1248.614 E(ANGL)=752.289 | | E(DIHE)=2852.061 E(IMPR)=165.902 E(VDW )=1537.891 E(ELEC)=-26292.822 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=93.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.469 E(kin)=33.733 temperature=1.882 | | Etotal =141.187 grad(E)=0.352 E(BOND)=25.571 E(ANGL)=33.292 | | E(DIHE)=5.653 E(IMPR)=7.024 E(VDW )=91.496 E(ELEC)=168.360 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=6.089 | | 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 817651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17532.122 E(kin)=2252.356 temperature=125.665 | | Etotal =-19784.478 grad(E)=17.675 E(BOND)=1188.301 E(ANGL)=706.458 | | E(DIHE)=2853.681 E(IMPR)=169.139 E(VDW )=1700.773 E(ELEC)=-26502.117 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=90.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17527.518 E(kin)=2241.051 temperature=125.034 | | Etotal =-19768.568 grad(E)=17.804 E(BOND)=1233.957 E(ANGL)=723.205 | | E(DIHE)=2853.240 E(IMPR)=166.546 E(VDW )=1656.612 E(ELEC)=-26502.704 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=92.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.002 E(kin)=17.393 temperature=0.970 | | Etotal =19.556 grad(E)=0.109 E(BOND)=27.575 E(ANGL)=11.704 | | E(DIHE)=2.957 E(IMPR)=5.788 E(VDW )=36.282 E(ELEC)=46.722 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=4.949 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17416.292 E(kin)=2263.512 temperature=126.288 | | Etotal =-19679.804 grad(E)=18.020 E(BOND)=1243.729 E(ANGL)=742.594 | | E(DIHE)=2852.454 E(IMPR)=166.117 E(VDW )=1577.465 E(ELEC)=-26362.783 | | E(HARM)=0.000 E(CDIH)=7.702 E(NCS )=0.000 E(NOE )=92.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.778 E(kin)=33.342 temperature=1.860 | | Etotal =131.743 grad(E)=0.332 E(BOND)=27.150 E(ANGL)=31.186 | | E(DIHE)=4.953 E(IMPR)=6.645 E(VDW )=95.666 E(ELEC)=171.503 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=5.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 818833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17528.239 E(kin)=2236.882 temperature=124.802 | | Etotal =-19765.121 grad(E)=17.868 E(BOND)=1206.034 E(ANGL)=765.471 | | E(DIHE)=2848.081 E(IMPR)=174.052 E(VDW )=1655.904 E(ELEC)=-26510.544 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=84.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17531.875 E(kin)=2239.532 temperature=124.950 | | Etotal =-19771.407 grad(E)=17.810 E(BOND)=1236.865 E(ANGL)=740.330 | | E(DIHE)=2855.592 E(IMPR)=165.119 E(VDW )=1665.611 E(ELEC)=-26536.104 | | E(HARM)=0.000 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=93.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.056 E(kin)=14.909 temperature=0.832 | | Etotal =15.540 grad(E)=0.170 E(BOND)=18.726 E(ANGL)=20.842 | | E(DIHE)=4.882 E(IMPR)=5.177 E(VDW )=8.876 E(ELEC)=23.498 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.583 | | 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)=-17445.188 E(kin)=2257.517 temperature=125.953 | | Etotal =-19702.705 grad(E)=17.968 E(BOND)=1242.013 E(ANGL)=742.028 | | E(DIHE)=2853.239 E(IMPR)=165.867 E(VDW )=1599.502 E(ELEC)=-26406.113 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=92.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.924 E(kin)=31.578 temperature=1.762 | | Etotal =121.041 grad(E)=0.313 E(BOND)=25.482 E(ANGL)=28.965 | | E(DIHE)=5.119 E(IMPR)=6.325 E(VDW )=91.326 E(ELEC)=166.825 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=5.485 | | 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] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.02165 0.01780 -0.02371 ang. mom. [amu A/ps] : 153350.15807 -54606.58648 44729.81044 kin. ener. [Kcal/mol] : 0.48414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17925.098 E(kin)=1813.901 temperature=101.203 | | Etotal =-19739.000 grad(E)=17.991 E(BOND)=1206.034 E(ANGL)=791.593 | | E(DIHE)=2848.081 E(IMPR)=174.052 E(VDW )=1655.904 E(ELEC)=-26510.544 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=84.557 | | 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 820297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18438.963 E(kin)=1826.124 temperature=101.884 | | Etotal =-20265.086 grad(E)=15.930 E(BOND)=1098.383 E(ANGL)=634.520 | | E(DIHE)=2853.283 E(IMPR)=144.817 E(VDW )=1677.708 E(ELEC)=-26772.418 | | E(HARM)=0.000 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=90.356 | | 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)=-18259.960 E(kin)=1854.711 temperature=103.479 | | Etotal =-20114.671 grad(E)=16.379 E(BOND)=1150.268 E(ANGL)=670.427 | | E(DIHE)=2853.544 E(IMPR)=154.139 E(VDW )=1648.082 E(ELEC)=-26689.983 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=91.555 | | 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)=159.768 E(kin)=37.471 temperature=2.091 | | Etotal =130.034 grad(E)=0.392 E(BOND)=33.109 E(ANGL)=33.402 | | E(DIHE)=3.989 E(IMPR)=5.825 E(VDW )=13.725 E(ELEC)=78.036 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18515.392 E(kin)=1791.945 temperature=99.978 | | Etotal =-20307.336 grad(E)=15.844 E(BOND)=1113.349 E(ANGL)=639.187 | | E(DIHE)=2847.337 E(IMPR)=152.002 E(VDW )=1761.900 E(ELEC)=-26919.142 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=90.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18486.768 E(kin)=1800.852 temperature=100.475 | | Etotal =-20287.620 grad(E)=15.894 E(BOND)=1127.759 E(ANGL)=638.231 | | E(DIHE)=2847.498 E(IMPR)=148.318 E(VDW )=1725.936 E(ELEC)=-26875.478 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=91.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.151 E(kin)=10.736 temperature=0.599 | | Etotal =18.730 grad(E)=0.134 E(BOND)=18.583 E(ANGL)=11.002 | | E(DIHE)=2.783 E(IMPR)=4.584 E(VDW )=15.543 E(ELEC)=35.630 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18373.364 E(kin)=1827.782 temperature=101.977 | | Etotal =-20201.146 grad(E)=16.137 E(BOND)=1139.014 E(ANGL)=654.329 | | E(DIHE)=2850.521 E(IMPR)=151.228 E(VDW )=1687.009 E(ELEC)=-26782.730 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=91.427 | | 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)=160.645 E(kin)=38.534 temperature=2.150 | | Etotal =126.916 grad(E)=0.380 E(BOND)=29.111 E(ANGL)=29.623 | | E(DIHE)=4.579 E(IMPR)=5.995 E(VDW )=41.597 E(ELEC)=110.822 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=4.403 | | 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 821304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18525.818 E(kin)=1794.222 temperature=100.105 | | Etotal =-20320.040 grad(E)=15.760 E(BOND)=1120.638 E(ANGL)=641.183 | | E(DIHE)=2849.662 E(IMPR)=143.892 E(VDW )=1726.328 E(ELEC)=-26903.196 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=93.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18522.133 E(kin)=1793.682 temperature=100.075 | | Etotal =-20315.815 grad(E)=15.812 E(BOND)=1124.066 E(ANGL)=632.288 | | E(DIHE)=2849.260 E(IMPR)=145.964 E(VDW )=1745.224 E(ELEC)=-26912.336 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=93.031 | | 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)=5.317 E(kin)=9.774 temperature=0.545 | | Etotal =10.434 grad(E)=0.107 E(BOND)=17.294 E(ANGL)=11.576 | | E(DIHE)=3.486 E(IMPR)=4.561 E(VDW )=13.055 E(ELEC)=21.926 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=3.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18422.954 E(kin)=1816.415 temperature=101.343 | | Etotal =-20239.369 grad(E)=16.029 E(BOND)=1134.031 E(ANGL)=646.982 | | E(DIHE)=2850.101 E(IMPR)=149.474 E(VDW )=1706.414 E(ELEC)=-26825.932 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=91.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.769 E(kin)=35.779 temperature=1.996 | | Etotal =117.033 grad(E)=0.352 E(BOND)=26.726 E(ANGL)=27.160 | | E(DIHE)=4.287 E(IMPR)=6.087 E(VDW )=44.311 E(ELEC)=109.913 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=4.063 | | 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 822785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18515.136 E(kin)=1794.658 temperature=100.129 | | Etotal =-20309.794 grad(E)=15.973 E(BOND)=1133.534 E(ANGL)=650.736 | | E(DIHE)=2847.049 E(IMPR)=151.999 E(VDW )=1686.269 E(ELEC)=-26880.645 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=93.026 | | 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)=-18516.567 E(kin)=1791.313 temperature=99.942 | | Etotal =-20307.880 grad(E)=15.821 E(BOND)=1129.143 E(ANGL)=635.077 | | E(DIHE)=2851.736 E(IMPR)=144.941 E(VDW )=1681.837 E(ELEC)=-26849.318 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=91.210 | | 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)=4.884 E(kin)=9.410 temperature=0.525 | | Etotal =9.540 grad(E)=0.110 E(BOND)=16.861 E(ANGL)=10.672 | | E(DIHE)=2.499 E(IMPR)=4.005 E(VDW )=23.007 E(ELEC)=28.984 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=5.166 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18446.357 E(kin)=1810.140 temperature=100.993 | | Etotal =-20256.497 grad(E)=15.977 E(BOND)=1132.809 E(ANGL)=644.006 | | E(DIHE)=2850.509 E(IMPR)=148.340 E(VDW )=1700.270 E(ELEC)=-26831.779 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=91.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.086 E(kin)=33.172 temperature=1.851 | | Etotal =105.714 grad(E)=0.322 E(BOND)=24.724 E(ANGL)=24.663 | | E(DIHE)=3.981 E(IMPR)=5.971 E(VDW )=41.451 E(ELEC)=96.815 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.01556 -0.00022 0.01669 ang. mom. [amu A/ps] : -11866.62666 -16577.21988 -63586.60455 kin. ener. [Kcal/mol] : 0.18708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18964.113 E(kin)=1345.681 temperature=75.079 | | Etotal =-20309.794 grad(E)=15.973 E(BOND)=1133.534 E(ANGL)=650.736 | | E(DIHE)=2847.049 E(IMPR)=151.999 E(VDW )=1686.269 E(ELEC)=-26880.645 | | E(HARM)=0.000 E(CDIH)=8.237 E(NCS )=0.000 E(NOE )=93.026 | | 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 823555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19455.052 E(kin)=1375.756 temperature=76.757 | | Etotal =-20830.808 grad(E)=13.843 E(BOND)=1017.290 E(ANGL)=533.127 | | E(DIHE)=2847.378 E(IMPR)=131.491 E(VDW )=1754.864 E(ELEC)=-27213.098 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=90.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19260.256 E(kin)=1404.335 temperature=78.352 | | Etotal =-20664.590 grad(E)=14.395 E(BOND)=1048.579 E(ANGL)=558.626 | | E(DIHE)=2847.557 E(IMPR)=132.286 E(VDW )=1686.961 E(ELEC)=-27034.964 | | E(HARM)=0.000 E(CDIH)=7.440 E(NCS )=0.000 E(NOE )=88.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.980 E(kin)=27.424 temperature=1.530 | | Etotal =130.792 grad(E)=0.434 E(BOND)=18.089 E(ANGL)=25.368 | | E(DIHE)=2.676 E(IMPR)=4.186 E(VDW )=36.673 E(ELEC)=114.712 | | E(HARM)=0.000 E(CDIH)=1.056 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 823899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19504.916 E(kin)=1345.695 temperature=75.080 | | Etotal =-20850.611 grad(E)=13.852 E(BOND)=1027.791 E(ANGL)=529.296 | | E(DIHE)=2844.288 E(IMPR)=126.066 E(VDW )=1804.976 E(ELEC)=-27278.483 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=87.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19485.015 E(kin)=1349.459 temperature=75.290 | | Etotal =-20834.474 grad(E)=13.864 E(BOND)=1031.991 E(ANGL)=534.756 | | E(DIHE)=2844.479 E(IMPR)=124.783 E(VDW )=1798.977 E(ELEC)=-27265.704 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=89.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.005 E(kin)=11.994 temperature=0.669 | | Etotal =17.224 grad(E)=0.125 E(BOND)=11.879 E(ANGL)=9.715 | | E(DIHE)=3.096 E(IMPR)=4.045 E(VDW )=22.773 E(ELEC)=30.741 | | E(HARM)=0.000 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19372.635 E(kin)=1376.897 temperature=76.821 | | Etotal =-20749.532 grad(E)=14.129 E(BOND)=1040.285 E(ANGL)=546.691 | | E(DIHE)=2846.018 E(IMPR)=128.534 E(VDW )=1742.969 E(ELEC)=-27150.334 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=89.258 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.321 E(kin)=34.653 temperature=1.933 | | Etotal =126.162 grad(E)=0.415 E(BOND)=17.406 E(ANGL)=22.614 | | E(DIHE)=3.278 E(IMPR)=5.569 E(VDW )=63.786 E(ELEC)=142.696 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 824522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19529.652 E(kin)=1348.950 temperature=75.262 | | Etotal =-20878.602 grad(E)=13.743 E(BOND)=1014.043 E(ANGL)=522.538 | | E(DIHE)=2841.183 E(IMPR)=124.166 E(VDW )=1801.386 E(ELEC)=-27273.504 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=83.769 | | 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)=-19522.492 E(kin)=1347.519 temperature=75.182 | | Etotal =-20870.011 grad(E)=13.767 E(BOND)=1026.293 E(ANGL)=532.486 | | E(DIHE)=2838.730 E(IMPR)=123.741 E(VDW )=1791.554 E(ELEC)=-27280.570 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=89.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.701 E(kin)=9.715 temperature=0.542 | | Etotal =11.934 grad(E)=0.112 E(BOND)=9.814 E(ANGL)=9.734 | | E(DIHE)=2.196 E(IMPR)=3.429 E(VDW )=8.777 E(ELEC)=11.661 | | E(HARM)=0.000 E(CDIH)=0.702 E(NCS )=0.000 E(NOE )=2.240 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19422.588 E(kin)=1367.104 temperature=76.275 | | Etotal =-20789.692 grad(E)=14.008 E(BOND)=1035.621 E(ANGL)=541.956 | | E(DIHE)=2843.589 E(IMPR)=126.936 E(VDW )=1759.164 E(ELEC)=-27193.746 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=89.351 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.276 E(kin)=31.997 temperature=1.785 | | Etotal =117.831 grad(E)=0.385 E(BOND)=16.661 E(ANGL)=20.429 | | E(DIHE)=4.536 E(IMPR)=5.450 E(VDW )=57.120 E(ELEC)=131.869 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 825706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19485.788 E(kin)=1337.196 temperature=74.606 | | Etotal =-20822.984 grad(E)=13.881 E(BOND)=1032.672 E(ANGL)=559.220 | | E(DIHE)=2848.415 E(IMPR)=126.465 E(VDW )=1766.499 E(ELEC)=-27247.894 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=82.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19507.610 E(kin)=1338.694 temperature=74.689 | | Etotal =-20846.303 grad(E)=13.797 E(BOND)=1030.025 E(ANGL)=528.993 | | E(DIHE)=2849.503 E(IMPR)=125.101 E(VDW )=1800.626 E(ELEC)=-27277.465 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=89.648 | | 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)=13.928 E(kin)=6.784 temperature=0.378 | | Etotal =15.013 grad(E)=0.106 E(BOND)=8.164 E(ANGL)=12.198 | | E(DIHE)=5.057 E(IMPR)=4.377 E(VDW )=15.841 E(ELEC)=20.803 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19443.843 E(kin)=1360.002 temperature=75.878 | | Etotal =-20803.845 grad(E)=13.956 E(BOND)=1034.222 E(ANGL)=538.715 | | E(DIHE)=2845.067 E(IMPR)=126.478 E(VDW )=1769.530 E(ELEC)=-27214.676 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=89.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.273 E(kin)=30.507 temperature=1.702 | | Etotal =105.216 grad(E)=0.350 E(BOND)=15.190 E(ANGL)=19.538 | | E(DIHE)=5.327 E(IMPR)=5.263 E(VDW )=53.217 E(ELEC)=120.268 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=3.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.01288 0.02184 0.00115 ang. mom. [amu A/ps] : -39914.49913-149428.55423 -72102.89201 kin. ener. [Kcal/mol] : 0.23152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19922.253 E(kin)=900.731 temperature=50.254 | | Etotal =-20822.984 grad(E)=13.881 E(BOND)=1032.672 E(ANGL)=559.220 | | E(DIHE)=2848.415 E(IMPR)=126.465 E(VDW )=1766.499 E(ELEC)=-27247.894 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=82.879 | | 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 826353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20431.257 E(kin)=918.764 temperature=51.260 | | Etotal =-21350.022 grad(E)=11.217 E(BOND)=923.938 E(ANGL)=435.516 | | E(DIHE)=2841.748 E(IMPR)=95.985 E(VDW )=1814.436 E(ELEC)=-27553.219 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=85.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20246.790 E(kin)=958.147 temperature=53.458 | | Etotal =-21204.937 grad(E)=11.765 E(BOND)=939.500 E(ANGL)=459.501 | | E(DIHE)=2848.231 E(IMPR)=106.700 E(VDW )=1769.924 E(ELEC)=-27422.731 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=87.107 | | 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)=156.036 E(kin)=36.088 temperature=2.013 | | Etotal =128.268 grad(E)=0.549 E(BOND)=21.932 E(ANGL)=27.076 | | E(DIHE)=3.724 E(IMPR)=5.783 E(VDW )=25.654 E(ELEC)=100.255 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20478.040 E(kin)=900.124 temperature=50.220 | | Etotal =-21378.164 grad(E)=11.118 E(BOND)=924.597 E(ANGL)=433.752 | | E(DIHE)=2842.741 E(IMPR)=103.236 E(VDW )=1892.096 E(ELEC)=-27665.971 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=85.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20462.144 E(kin)=901.389 temperature=50.291 | | Etotal =-21363.533 grad(E)=11.141 E(BOND)=918.054 E(ANGL)=438.153 | | E(DIHE)=2838.880 E(IMPR)=102.547 E(VDW )=1854.519 E(ELEC)=-27609.920 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=87.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.142 E(kin)=12.271 temperature=0.685 | | Etotal =15.211 grad(E)=0.194 E(BOND)=12.634 E(ANGL)=7.797 | | E(DIHE)=2.884 E(IMPR)=2.818 E(VDW )=23.030 E(ELEC)=36.602 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=3.210 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20354.467 E(kin)=929.768 temperature=51.874 | | Etotal =-21284.235 grad(E)=11.453 E(BOND)=928.777 E(ANGL)=448.827 | | E(DIHE)=2843.556 E(IMPR)=104.623 E(VDW )=1812.222 E(ELEC)=-27516.326 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=87.306 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.408 E(kin)=39.139 temperature=2.184 | | Etotal =120.955 grad(E)=0.516 E(BOND)=20.864 E(ANGL)=22.603 | | E(DIHE)=5.740 E(IMPR)=5.000 E(VDW )=48.820 E(ELEC)=120.230 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=3.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20478.687 E(kin)=907.332 temperature=50.623 | | Etotal =-21386.019 grad(E)=10.898 E(BOND)=908.673 E(ANGL)=425.024 | | E(DIHE)=2842.757 E(IMPR)=103.570 E(VDW )=1876.247 E(ELEC)=-27641.521 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=92.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20479.825 E(kin)=896.350 temperature=50.010 | | Etotal =-21376.175 grad(E)=11.088 E(BOND)=918.620 E(ANGL)=431.196 | | E(DIHE)=2842.723 E(IMPR)=100.505 E(VDW )=1888.315 E(ELEC)=-27651.714 | | E(HARM)=0.000 E(CDIH)=6.084 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.193 E(kin)=9.268 temperature=0.517 | | Etotal =9.498 grad(E)=0.101 E(BOND)=10.454 E(ANGL)=6.139 | | E(DIHE)=3.411 E(IMPR)=3.452 E(VDW )=8.999 E(ELEC)=15.550 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20396.253 E(kin)=918.628 temperature=51.253 | | Etotal =-21314.882 grad(E)=11.331 E(BOND)=925.391 E(ANGL)=442.950 | | E(DIHE)=2843.278 E(IMPR)=103.251 E(VDW )=1837.586 E(ELEC)=-27561.455 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=87.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.257 E(kin)=36.028 temperature=2.010 | | Etotal =107.991 grad(E)=0.459 E(BOND)=18.697 E(ANGL)=20.548 | | E(DIHE)=5.099 E(IMPR)=4.941 E(VDW )=53.876 E(ELEC)=117.434 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=2.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20432.665 E(kin)=898.174 temperature=50.112 | | Etotal =-21330.839 grad(E)=11.187 E(BOND)=942.204 E(ANGL)=447.940 | | E(DIHE)=2842.576 E(IMPR)=102.262 E(VDW )=1816.535 E(ELEC)=-27574.901 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=85.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20457.508 E(kin)=890.378 temperature=49.677 | | Etotal =-21347.886 grad(E)=11.166 E(BOND)=919.418 E(ANGL)=439.826 | | E(DIHE)=2843.799 E(IMPR)=103.715 E(VDW )=1834.626 E(ELEC)=-27582.966 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=87.304 | | 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)=15.234 E(kin)=6.727 temperature=0.375 | | Etotal =16.819 grad(E)=0.127 E(BOND)=9.989 E(ANGL)=6.753 | | E(DIHE)=2.254 E(IMPR)=2.701 E(VDW )=14.994 E(ELEC)=27.716 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20411.567 E(kin)=911.566 temperature=50.859 | | Etotal =-21323.133 grad(E)=11.290 E(BOND)=923.898 E(ANGL)=442.169 | | E(DIHE)=2843.408 E(IMPR)=103.367 E(VDW )=1836.846 E(ELEC)=-27566.833 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=87.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.717 E(kin)=33.682 temperature=1.879 | | Etotal =94.981 grad(E)=0.409 E(BOND)=17.141 E(ANGL)=18.163 | | E(DIHE)=4.563 E(IMPR)=4.491 E(VDW )=47.274 E(ELEC)=103.063 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=2.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : -0.00381 -0.00045 0.01995 ang. mom. [amu A/ps] : -64378.51307-115315.61301 -41042.26368 kin. ener. [Kcal/mol] : 0.14824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20888.896 E(kin)=441.943 temperature=24.657 | | Etotal =-21330.839 grad(E)=11.187 E(BOND)=942.204 E(ANGL)=447.940 | | E(DIHE)=2842.576 E(IMPR)=102.262 E(VDW )=1816.535 E(ELEC)=-27574.901 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=85.734 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21371.366 E(kin)=464.986 temperature=25.943 | | Etotal =-21836.352 grad(E)=7.806 E(BOND)=817.758 E(ANGL)=335.672 | | E(DIHE)=2831.846 E(IMPR)=82.945 E(VDW )=1870.733 E(ELEC)=-27869.800 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=89.652 | | 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)=-21197.589 E(kin)=506.939 temperature=28.284 | | Etotal =-21704.527 grad(E)=8.525 E(BOND)=831.459 E(ANGL)=360.160 | | E(DIHE)=2838.163 E(IMPR)=85.436 E(VDW )=1821.032 E(ELEC)=-27732.836 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=86.474 | | 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)=149.552 E(kin)=34.171 temperature=1.906 | | Etotal =122.440 grad(E)=0.675 E(BOND)=19.581 E(ANGL)=21.586 | | E(DIHE)=4.633 E(IMPR)=3.608 E(VDW )=22.036 E(ELEC)=98.788 | | E(HARM)=0.000 E(CDIH)=0.484 E(NCS )=0.000 E(NOE )=1.817 | | 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 829038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21426.510 E(kin)=453.121 temperature=25.281 | | Etotal =-21879.631 grad(E)=7.536 E(BOND)=818.229 E(ANGL)=327.648 | | E(DIHE)=2834.547 E(IMPR)=75.163 E(VDW )=1958.430 E(ELEC)=-27985.200 | | E(HARM)=0.000 E(CDIH)=7.529 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21403.681 E(kin)=454.460 temperature=25.356 | | Etotal =-21858.141 grad(E)=7.703 E(BOND)=811.831 E(ANGL)=335.489 | | E(DIHE)=2834.558 E(IMPR)=77.860 E(VDW )=1925.538 E(ELEC)=-27934.842 | | E(HARM)=0.000 E(CDIH)=5.409 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.572 E(kin)=8.925 temperature=0.498 | | Etotal =15.387 grad(E)=0.179 E(BOND)=13.040 E(ANGL)=6.006 | | E(DIHE)=1.074 E(IMPR)=2.488 E(VDW )=26.886 E(ELEC)=40.349 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=1.051 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21300.635 E(kin)=480.699 temperature=26.820 | | Etotal =-21781.334 grad(E)=8.114 E(BOND)=821.645 E(ANGL)=347.825 | | E(DIHE)=2836.360 E(IMPR)=81.648 E(VDW )=1873.285 E(ELEC)=-27833.839 | | E(HARM)=0.000 E(CDIH)=5.496 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.012 E(kin)=36.224 temperature=2.021 | | Etotal =116.247 grad(E)=0.642 E(BOND)=19.314 E(ANGL)=20.079 | | E(DIHE)=3.816 E(IMPR)=4.894 E(VDW )=57.746 E(ELEC)=126.076 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21424.015 E(kin)=454.036 temperature=25.332 | | Etotal =-21878.051 grad(E)=7.542 E(BOND)=809.260 E(ANGL)=329.711 | | E(DIHE)=2834.850 E(IMPR)=81.366 E(VDW )=1911.152 E(ELEC)=-27933.032 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=83.118 | | 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)=-21428.981 E(kin)=447.876 temperature=24.988 | | Etotal =-21876.858 grad(E)=7.601 E(BOND)=810.939 E(ANGL)=333.438 | | E(DIHE)=2833.541 E(IMPR)=78.311 E(VDW )=1937.521 E(ELEC)=-27961.614 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=85.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.778 E(kin)=6.270 temperature=0.350 | | Etotal =6.532 grad(E)=0.103 E(BOND)=12.163 E(ANGL)=3.973 | | E(DIHE)=1.897 E(IMPR)=2.118 E(VDW )=10.318 E(ELEC)=15.519 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=2.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21343.417 E(kin)=469.758 temperature=26.209 | | Etotal =-21813.175 grad(E)=7.943 E(BOND)=818.076 E(ANGL)=343.029 | | E(DIHE)=2835.420 E(IMPR)=80.536 E(VDW )=1894.697 E(ELEC)=-27876.431 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=85.937 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.160 E(kin)=33.575 temperature=1.873 | | Etotal =105.123 grad(E)=0.581 E(BOND)=17.986 E(ANGL)=17.890 | | E(DIHE)=3.560 E(IMPR)=4.465 E(VDW )=56.351 E(ELEC)=119.604 | | E(HARM)=0.000 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.901 | | 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 831006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21395.692 E(kin)=436.874 temperature=24.374 | | Etotal =-21832.567 grad(E)=7.940 E(BOND)=819.096 E(ANGL)=351.740 | | E(DIHE)=2833.876 E(IMPR)=81.950 E(VDW )=1907.420 E(ELEC)=-27919.570 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=87.531 | | 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)=-21415.971 E(kin)=444.352 temperature=24.792 | | Etotal =-21860.323 grad(E)=7.658 E(BOND)=810.193 E(ANGL)=336.839 | | E(DIHE)=2834.819 E(IMPR)=77.960 E(VDW )=1902.121 E(ELEC)=-27913.657 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=85.450 | | 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)=8.278 E(kin)=4.776 temperature=0.266 | | Etotal =11.457 grad(E)=0.086 E(BOND)=11.260 E(ANGL)=5.808 | | E(DIHE)=1.540 E(IMPR)=1.997 E(VDW )=6.218 E(ELEC)=15.221 | | E(HARM)=0.000 E(CDIH)=0.480 E(NCS )=0.000 E(NOE )=1.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21361.555 E(kin)=463.407 temperature=25.855 | | Etotal =-21824.962 grad(E)=7.872 E(BOND)=816.105 E(ANGL)=341.482 | | E(DIHE)=2835.270 E(IMPR)=79.892 E(VDW )=1896.553 E(ELEC)=-27885.737 | | E(HARM)=0.000 E(CDIH)=5.658 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 200 steps ----------------------- | E(kin)+E(total)=121.265 E(kin)=31.180 temperature=1.740 | | Etotal =93.476 grad(E)=0.519 E(BOND)=16.910 E(ANGL)=15.989 | | E(DIHE)=3.188 E(IMPR)=4.147 E(VDW )=49.006 E(ELEC)=105.103 | | E(HARM)=0.000 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.821 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07080 -21.66112 32.86660 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21832.567 grad(E)=7.940 E(BOND)=819.096 E(ANGL)=351.740 | | E(DIHE)=2833.876 E(IMPR)=81.950 E(VDW )=1907.420 E(ELEC)=-27919.570 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=87.531 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21840.389 grad(E)=7.705 E(BOND)=815.425 E(ANGL)=348.365 | | E(DIHE)=2833.829 E(IMPR)=81.230 E(VDW )=1907.309 E(ELEC)=-27919.447 | | E(HARM)=0.000 E(CDIH)=5.388 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.169 grad(E)=5.736 E(BOND)=786.322 E(ANGL)=323.026 | | E(DIHE)=2833.452 E(IMPR)=76.243 E(VDW )=1906.396 E(ELEC)=-27918.346 | | E(HARM)=0.000 E(CDIH)=5.382 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21966.148 grad(E)=4.459 E(BOND)=743.581 E(ANGL)=299.671 | | E(DIHE)=2832.899 E(IMPR)=75.961 E(VDW )=1904.673 E(ELEC)=-27915.429 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=86.974 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21990.030 grad(E)=6.335 E(BOND)=721.032 E(ANGL)=291.710 | | E(DIHE)=2832.824 E(IMPR)=85.632 E(VDW )=1903.190 E(ELEC)=-27916.374 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=86.547 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21995.540 grad(E)=4.214 E(BOND)=725.625 E(ANGL)=293.435 | | E(DIHE)=2832.807 E(IMPR)=72.990 E(VDW )=1903.591 E(ELEC)=-27916.088 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=86.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22029.365 grad(E)=2.281 E(BOND)=713.318 E(ANGL)=283.581 | | E(DIHE)=2832.846 E(IMPR)=65.955 E(VDW )=1902.098 E(ELEC)=-27918.806 | | E(HARM)=0.000 E(CDIH)=5.354 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22032.436 grad(E)=2.712 E(BOND)=712.919 E(ANGL)=281.683 | | E(DIHE)=2832.908 E(IMPR)=66.868 E(VDW )=1901.597 E(ELEC)=-27919.913 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=86.150 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.299 grad(E)=2.835 E(BOND)=709.722 E(ANGL)=278.059 | | E(DIHE)=2832.485 E(IMPR)=65.770 E(VDW )=1899.640 E(ELEC)=-27923.150 | | E(HARM)=0.000 E(CDIH)=5.342 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22046.419 grad(E)=2.584 E(BOND)=709.772 E(ANGL)=278.225 | | E(DIHE)=2832.497 E(IMPR)=64.967 E(VDW )=1899.798 E(ELEC)=-27922.875 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=85.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.900 grad(E)=2.386 E(BOND)=706.584 E(ANGL)=274.411 | | E(DIHE)=2832.317 E(IMPR)=63.733 E(VDW )=1896.955 E(ELEC)=-27926.775 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=85.528 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22062.680 grad(E)=2.967 E(BOND)=706.593 E(ANGL)=273.822 | | E(DIHE)=2832.284 E(IMPR)=65.477 E(VDW )=1896.204 E(ELEC)=-27927.867 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=85.444 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22080.247 grad(E)=2.481 E(BOND)=706.910 E(ANGL)=270.275 | | E(DIHE)=2832.115 E(IMPR)=62.367 E(VDW )=1891.937 E(ELEC)=-27934.144 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=85.079 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-22080.359 grad(E)=2.684 E(BOND)=707.284 E(ANGL)=270.186 | | E(DIHE)=2832.123 E(IMPR)=62.885 E(VDW )=1891.595 E(ELEC)=-27934.687 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=85.051 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.012 grad(E)=3.545 E(BOND)=708.823 E(ANGL)=267.389 | | E(DIHE)=2832.185 E(IMPR)=66.235 E(VDW )=1887.462 E(ELEC)=-27942.005 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=84.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-22091.213 grad(E)=2.576 E(BOND)=707.884 E(ANGL)=267.737 | | E(DIHE)=2832.158 E(IMPR)=62.789 E(VDW )=1888.438 E(ELEC)=-27940.185 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=84.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.812 grad(E)=1.788 E(BOND)=708.242 E(ANGL)=264.994 | | E(DIHE)=2832.072 E(IMPR)=60.171 E(VDW )=1885.546 E(ELEC)=-27946.714 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=84.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-22109.752 grad(E)=2.479 E(BOND)=711.343 E(ANGL)=264.290 | | E(DIHE)=2832.132 E(IMPR)=61.529 E(VDW )=1883.351 E(ELEC)=-27952.268 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=84.765 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-22129.851 grad(E)=2.101 E(BOND)=711.719 E(ANGL)=262.010 | | E(DIHE)=2831.877 E(IMPR)=60.443 E(VDW )=1879.646 E(ELEC)=-27965.586 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=84.730 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22130.452 grad(E)=2.479 E(BOND)=712.844 E(ANGL)=262.394 | | E(DIHE)=2831.867 E(IMPR)=61.593 E(VDW )=1879.037 E(ELEC)=-27968.307 | | E(HARM)=0.000 E(CDIH)=5.384 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22134.768 grad(E)=5.021 E(BOND)=716.366 E(ANGL)=262.902 | | E(DIHE)=2831.731 E(IMPR)=72.476 E(VDW )=1875.710 E(ELEC)=-27984.016 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=84.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-22142.009 grad(E)=2.582 E(BOND)=712.887 E(ANGL)=261.790 | | E(DIHE)=2831.749 E(IMPR)=61.694 E(VDW )=1876.928 E(ELEC)=-27977.097 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=84.739 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22153.063 grad(E)=1.788 E(BOND)=714.309 E(ANGL)=260.553 | | E(DIHE)=2831.667 E(IMPR)=60.531 E(VDW )=1875.172 E(ELEC)=-27985.161 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=84.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22153.084 grad(E)=1.711 E(BOND)=714.113 E(ANGL)=260.538 | | E(DIHE)=2831.666 E(IMPR)=60.326 E(VDW )=1875.231 E(ELEC)=-27984.826 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=84.732 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22159.893 grad(E)=1.204 E(BOND)=713.186 E(ANGL)=259.119 | | E(DIHE)=2831.723 E(IMPR)=59.264 E(VDW )=1874.650 E(ELEC)=-27987.576 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=84.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22161.200 grad(E)=1.651 E(BOND)=713.529 E(ANGL)=258.758 | | E(DIHE)=2831.812 E(IMPR)=60.094 E(VDW )=1874.343 E(ELEC)=-27989.412 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=84.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22169.420 grad(E)=2.126 E(BOND)=711.749 E(ANGL)=257.278 | | E(DIHE)=2832.076 E(IMPR)=60.304 E(VDW )=1873.780 E(ELEC)=-27994.365 | | E(HARM)=0.000 E(CDIH)=5.010 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.481 grad(E)=2.319 E(BOND)=711.737 E(ANGL)=257.248 | | E(DIHE)=2832.106 E(IMPR)=60.737 E(VDW )=1873.747 E(ELEC)=-27994.826 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=84.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22177.560 grad(E)=1.999 E(BOND)=710.402 E(ANGL)=257.234 | | E(DIHE)=2832.276 E(IMPR)=59.843 E(VDW )=1873.550 E(ELEC)=-28000.792 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=84.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22177.565 grad(E)=1.950 E(BOND)=710.397 E(ANGL)=257.209 | | E(DIHE)=2832.271 E(IMPR)=59.736 E(VDW )=1873.549 E(ELEC)=-28000.650 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=84.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22185.371 grad(E)=1.319 E(BOND)=708.436 E(ANGL)=257.115 | | E(DIHE)=2832.067 E(IMPR)=58.657 E(VDW )=1873.519 E(ELEC)=-28005.117 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=85.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22186.556 grad(E)=1.746 E(BOND)=708.279 E(ANGL)=257.590 | | E(DIHE)=2831.988 E(IMPR)=59.628 E(VDW )=1873.616 E(ELEC)=-28007.657 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=85.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22190.799 grad(E)=2.282 E(BOND)=707.789 E(ANGL)=257.145 | | E(DIHE)=2831.617 E(IMPR)=61.482 E(VDW )=1873.877 E(ELEC)=-28012.763 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=85.350 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22191.670 grad(E)=1.531 E(BOND)=707.454 E(ANGL)=257.040 | | E(DIHE)=2831.716 E(IMPR)=59.609 E(VDW )=1873.757 E(ELEC)=-28011.275 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=85.270 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22196.856 grad(E)=1.123 E(BOND)=706.500 E(ANGL)=255.801 | | E(DIHE)=2831.567 E(IMPR)=59.010 E(VDW )=1873.863 E(ELEC)=-28013.704 | | E(HARM)=0.000 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=85.434 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.480 grad(E)=1.491 E(BOND)=706.507 E(ANGL)=255.549 | | E(DIHE)=2831.519 E(IMPR)=59.697 E(VDW )=1873.963 E(ELEC)=-28014.882 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=85.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-22203.477 grad(E)=1.740 E(BOND)=706.243 E(ANGL)=253.651 | | E(DIHE)=2831.524 E(IMPR)=60.629 E(VDW )=1874.335 E(ELEC)=-28020.327 | | E(HARM)=0.000 E(CDIH)=4.676 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22203.518 grad(E)=1.892 E(BOND)=706.322 E(ANGL)=253.554 | | E(DIHE)=2831.528 E(IMPR)=61.010 E(VDW )=1874.382 E(ELEC)=-28020.814 | | E(HARM)=0.000 E(CDIH)=4.680 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22210.118 grad(E)=1.339 E(BOND)=707.935 E(ANGL)=252.816 | | E(DIHE)=2831.599 E(IMPR)=59.962 E(VDW )=1875.087 E(ELEC)=-28028.373 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=86.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.175 grad(E)=1.463 E(BOND)=708.246 E(ANGL)=252.836 | | E(DIHE)=2831.611 E(IMPR)=60.198 E(VDW )=1875.180 E(ELEC)=-28029.142 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=86.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22215.731 grad(E)=1.116 E(BOND)=709.068 E(ANGL)=252.480 | | E(DIHE)=2831.560 E(IMPR)=59.590 E(VDW )=1875.721 E(ELEC)=-28035.084 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=86.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22216.753 grad(E)=1.575 E(BOND)=710.399 E(ANGL)=252.723 | | E(DIHE)=2831.578 E(IMPR)=60.311 E(VDW )=1876.164 E(ELEC)=-28038.929 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=86.275 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-22219.195 grad(E)=2.843 E(BOND)=712.313 E(ANGL)=252.531 | | E(DIHE)=2831.492 E(IMPR)=62.825 E(VDW )=1877.574 E(ELEC)=-28046.958 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=86.199 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-22220.790 grad(E)=1.637 E(BOND)=711.162 E(ANGL)=252.361 | | E(DIHE)=2831.511 E(IMPR)=60.068 E(VDW )=1876.972 E(ELEC)=-28043.871 | | E(HARM)=0.000 E(CDIH)=4.782 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22225.623 grad(E)=1.126 E(BOND)=711.060 E(ANGL)=251.380 | | E(DIHE)=2831.485 E(IMPR)=59.334 E(VDW )=1877.929 E(ELEC)=-28047.702 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=86.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22225.819 grad(E)=1.344 E(BOND)=711.280 E(ANGL)=251.281 | | E(DIHE)=2831.500 E(IMPR)=59.693 E(VDW )=1878.194 E(ELEC)=-28048.637 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=86.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22230.392 grad(E)=0.960 E(BOND)=710.702 E(ANGL)=250.278 | | E(DIHE)=2831.352 E(IMPR)=59.141 E(VDW )=1879.229 E(ELEC)=-28051.702 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=85.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.031 grad(E)=1.287 E(BOND)=710.958 E(ANGL)=250.064 | | E(DIHE)=2831.307 E(IMPR)=59.649 E(VDW )=1879.847 E(ELEC)=-28053.341 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=85.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22232.738 grad(E)=2.396 E(BOND)=711.481 E(ANGL)=250.295 | | E(DIHE)=2830.900 E(IMPR)=62.248 E(VDW )=1881.479 E(ELEC)=-28059.240 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=85.341 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22233.941 grad(E)=1.370 E(BOND)=710.974 E(ANGL)=250.014 | | E(DIHE)=2831.052 E(IMPR)=59.920 E(VDW )=1880.805 E(ELEC)=-28056.938 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=85.458 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.771 grad(E)=0.917 E(BOND)=710.988 E(ANGL)=250.404 | | E(DIHE)=2830.649 E(IMPR)=59.291 E(VDW )=1881.718 E(ELEC)=-28060.912 | | E(HARM)=0.000 E(CDIH)=4.786 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-22238.198 grad(E)=1.181 E(BOND)=711.393 E(ANGL)=250.840 | | E(DIHE)=2830.485 E(IMPR)=59.607 E(VDW )=1882.181 E(ELEC)=-28062.747 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=85.237 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-22242.403 grad(E)=0.966 E(BOND)=709.811 E(ANGL)=250.463 | | E(DIHE)=2830.242 E(IMPR)=59.324 E(VDW )=1883.228 E(ELEC)=-28065.532 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=85.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-22242.909 grad(E)=1.316 E(BOND)=709.512 E(ANGL)=250.603 | | E(DIHE)=2830.143 E(IMPR)=59.817 E(VDW )=1883.792 E(ELEC)=-28066.882 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=85.114 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22244.337 grad(E)=2.202 E(BOND)=707.733 E(ANGL)=250.287 | | E(DIHE)=2829.987 E(IMPR)=61.345 E(VDW )=1885.410 E(ELEC)=-28069.272 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=85.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22245.686 grad(E)=1.181 E(BOND)=708.130 E(ANGL)=250.164 | | E(DIHE)=2830.044 E(IMPR)=59.431 E(VDW )=1884.704 E(ELEC)=-28068.295 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=85.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22248.315 grad(E)=0.960 E(BOND)=707.171 E(ANGL)=249.496 | | E(DIHE)=2830.001 E(IMPR)=59.180 E(VDW )=1885.306 E(ELEC)=-28069.548 | | E(HARM)=0.000 E(CDIH)=4.936 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22248.392 grad(E)=1.130 E(BOND)=707.084 E(ANGL)=249.433 | | E(DIHE)=2829.995 E(IMPR)=59.385 E(VDW )=1885.439 E(ELEC)=-28069.802 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=85.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22250.491 grad(E)=1.219 E(BOND)=707.280 E(ANGL)=249.208 | | E(DIHE)=2829.959 E(IMPR)=59.466 E(VDW )=1886.100 E(ELEC)=-28072.595 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=85.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22250.540 grad(E)=1.049 E(BOND)=707.195 E(ANGL)=249.193 | | E(DIHE)=2829.962 E(IMPR)=59.246 E(VDW )=1886.007 E(ELEC)=-28072.230 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=85.237 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22252.974 grad(E)=0.758 E(BOND)=707.739 E(ANGL)=249.172 | | E(DIHE)=2829.919 E(IMPR)=58.962 E(VDW )=1886.517 E(ELEC)=-28075.460 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=85.317 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.255 grad(E)=0.997 E(BOND)=708.214 E(ANGL)=249.305 | | E(DIHE)=2829.907 E(IMPR)=59.291 E(VDW )=1886.780 E(ELEC)=-28076.987 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=85.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-22256.375 grad(E)=0.853 E(BOND)=709.010 E(ANGL)=249.146 | | E(DIHE)=2829.896 E(IMPR)=58.964 E(VDW )=1887.595 E(ELEC)=-28081.425 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=85.432 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22256.607 grad(E)=1.102 E(BOND)=709.565 E(ANGL)=249.258 | | E(DIHE)=2829.901 E(IMPR)=59.240 E(VDW )=1887.916 E(ELEC)=-28083.009 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=85.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22257.928 grad(E)=1.898 E(BOND)=710.465 E(ANGL)=248.637 | | E(DIHE)=2829.931 E(IMPR)=60.698 E(VDW )=1889.338 E(ELEC)=-28087.660 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=85.491 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22258.695 grad(E)=1.108 E(BOND)=709.922 E(ANGL)=248.718 | | E(DIHE)=2829.913 E(IMPR)=59.291 E(VDW )=1888.773 E(ELEC)=-28085.907 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=85.478 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22261.156 grad(E)=0.753 E(BOND)=710.047 E(ANGL)=247.976 | | E(DIHE)=2829.932 E(IMPR)=58.957 E(VDW )=1889.772 E(ELEC)=-28088.413 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=85.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-22261.237 grad(E)=0.885 E(BOND)=710.204 E(ANGL)=247.899 | | E(DIHE)=2829.939 E(IMPR)=59.099 E(VDW )=1890.003 E(ELEC)=-28088.957 | | E(HARM)=0.000 E(CDIH)=5.128 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22263.280 grad(E)=0.849 E(BOND)=710.170 E(ANGL)=247.739 | | E(DIHE)=2829.862 E(IMPR)=59.036 E(VDW )=1890.940 E(ELEC)=-28091.473 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=85.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22263.432 grad(E)=1.108 E(BOND)=710.309 E(ANGL)=247.773 | | E(DIHE)=2829.841 E(IMPR)=59.310 E(VDW )=1891.289 E(ELEC)=-28092.367 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=85.377 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.036 grad(E)=1.239 E(BOND)=710.893 E(ANGL)=248.122 | | E(DIHE)=2829.664 E(IMPR)=59.566 E(VDW )=1892.672 E(ELEC)=-28096.267 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=85.314 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22265.161 grad(E)=0.949 E(BOND)=710.687 E(ANGL)=247.996 | | E(DIHE)=2829.700 E(IMPR)=59.197 E(VDW )=1892.369 E(ELEC)=-28095.443 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=85.327 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.048 grad(E)=0.647 E(BOND)=710.707 E(ANGL)=247.950 | | E(DIHE)=2829.550 E(IMPR)=59.000 E(VDW )=1893.210 E(ELEC)=-28097.764 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=85.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-22267.619 grad(E)=0.883 E(BOND)=711.078 E(ANGL)=248.138 | | E(DIHE)=2829.428 E(IMPR)=59.320 E(VDW )=1894.033 E(ELEC)=-28099.918 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=85.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22269.596 grad(E)=1.088 E(BOND)=710.558 E(ANGL)=247.497 | | E(DIHE)=2829.243 E(IMPR)=59.604 E(VDW )=1895.591 E(ELEC)=-28102.419 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=85.318 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.605 grad(E)=1.015 E(BOND)=710.561 E(ANGL)=247.517 | | E(DIHE)=2829.254 E(IMPR)=59.505 E(VDW )=1895.484 E(ELEC)=-28102.255 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=85.317 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.288 grad(E)=1.049 E(BOND)=709.692 E(ANGL)=246.991 | | E(DIHE)=2829.044 E(IMPR)=59.663 E(VDW )=1897.141 E(ELEC)=-28104.154 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=85.336 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.328 grad(E)=0.900 E(BOND)=709.758 E(ANGL)=247.026 | | E(DIHE)=2829.070 E(IMPR)=59.476 E(VDW )=1896.914 E(ELEC)=-28103.903 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=85.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22273.168 grad(E)=0.621 E(BOND)=709.009 E(ANGL)=246.852 | | E(DIHE)=2828.887 E(IMPR)=59.299 E(VDW )=1898.182 E(ELEC)=-28105.707 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=85.327 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.428 grad(E)=0.824 E(BOND)=708.818 E(ANGL)=246.890 | | E(DIHE)=2828.802 E(IMPR)=59.546 E(VDW )=1898.894 E(ELEC)=-28106.683 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=85.326 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22274.996 grad(E)=0.987 E(BOND)=708.835 E(ANGL)=247.252 | | E(DIHE)=2828.610 E(IMPR)=59.718 E(VDW )=1900.624 E(ELEC)=-28110.398 | | E(HARM)=0.000 E(CDIH)=5.057 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.012 grad(E)=0.894 E(BOND)=708.797 E(ANGL)=247.193 | | E(DIHE)=2828.627 E(IMPR)=59.615 E(VDW )=1900.462 E(ELEC)=-28110.059 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=85.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.407 grad(E)=0.914 E(BOND)=709.404 E(ANGL)=247.475 | | E(DIHE)=2828.561 E(IMPR)=59.620 E(VDW )=1902.040 E(ELEC)=-28113.932 | | E(HARM)=0.000 E(CDIH)=5.121 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22276.427 grad(E)=0.810 E(BOND)=709.304 E(ANGL)=247.422 | | E(DIHE)=2828.567 E(IMPR)=59.515 E(VDW )=1901.868 E(ELEC)=-28113.518 | | E(HARM)=0.000 E(CDIH)=5.112 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22277.807 grad(E)=0.767 E(BOND)=709.597 E(ANGL)=247.174 | | E(DIHE)=2828.551 E(IMPR)=59.498 E(VDW )=1903.083 E(ELEC)=-28116.096 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=85.313 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.862 grad(E)=0.933 E(BOND)=709.734 E(ANGL)=247.153 | | E(DIHE)=2828.549 E(IMPR)=59.654 E(VDW )=1903.385 E(ELEC)=-28116.721 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=85.316 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.322 grad(E)=0.752 E(BOND)=709.990 E(ANGL)=246.917 | | E(DIHE)=2828.483 E(IMPR)=59.452 E(VDW )=1905.020 E(ELEC)=-28119.550 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=85.327 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22279.322 grad(E)=0.765 E(BOND)=710.000 E(ANGL)=246.916 | | E(DIHE)=2828.482 E(IMPR)=59.463 E(VDW )=1905.049 E(ELEC)=-28119.599 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=85.327 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22280.829 grad(E)=0.520 E(BOND)=709.875 E(ANGL)=246.814 | | E(DIHE)=2828.390 E(IMPR)=59.210 E(VDW )=1906.232 E(ELEC)=-28121.718 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=85.327 | | 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= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.383 grad(E)=0.699 E(BOND)=710.152 E(ANGL)=246.977 | | E(DIHE)=2828.307 E(IMPR)=59.214 E(VDW )=1907.544 E(ELEC)=-28123.994 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=85.332 | | 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= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-22282.955 grad(E)=0.865 E(BOND)=711.233 E(ANGL)=247.347 | | E(DIHE)=2828.424 E(IMPR)=59.364 E(VDW )=1909.617 E(ELEC)=-28129.344 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=85.330 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22282.965 grad(E)=0.801 E(BOND)=711.116 E(ANGL)=247.295 | | E(DIHE)=2828.414 E(IMPR)=59.302 E(VDW )=1909.463 E(ELEC)=-28128.955 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=85.330 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22283.555 grad(E)=1.326 E(BOND)=712.094 E(ANGL)=247.863 | | E(DIHE)=2828.387 E(IMPR)=59.822 E(VDW )=1911.495 E(ELEC)=-28133.545 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=85.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22283.937 grad(E)=0.754 E(BOND)=711.614 E(ANGL)=247.584 | | E(DIHE)=2828.394 E(IMPR)=59.196 E(VDW )=1910.701 E(ELEC)=-28131.778 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=85.347 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.150 grad(E)=0.533 E(BOND)=711.408 E(ANGL)=247.613 | | E(DIHE)=2828.283 E(IMPR)=58.961 E(VDW )=1911.880 E(ELEC)=-28133.596 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=85.378 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.415 grad(E)=0.735 E(BOND)=711.436 E(ANGL)=247.753 | | E(DIHE)=2828.210 E(IMPR)=59.069 E(VDW )=1912.763 E(ELEC)=-28134.926 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=85.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-22286.579 grad(E)=1.027 E(BOND)=710.894 E(ANGL)=247.278 | | E(DIHE)=2828.188 E(IMPR)=59.259 E(VDW )=1914.793 E(ELEC)=-28137.451 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=85.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22286.616 grad(E)=0.868 E(BOND)=710.933 E(ANGL)=247.320 | | E(DIHE)=2828.190 E(IMPR)=59.102 E(VDW )=1914.487 E(ELEC)=-28137.077 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=85.446 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.799 grad(E)=0.735 E(BOND)=710.808 E(ANGL)=246.935 | | E(DIHE)=2828.304 E(IMPR)=59.006 E(VDW )=1916.243 E(ELEC)=-28139.656 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=85.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22287.799 grad(E)=0.724 E(BOND)=710.806 E(ANGL)=246.938 | | E(DIHE)=2828.302 E(IMPR)=58.996 E(VDW )=1916.217 E(ELEC)=-28139.619 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=85.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22289.004 grad(E)=0.496 E(BOND)=710.962 E(ANGL)=246.952 | | E(DIHE)=2828.429 E(IMPR)=58.781 E(VDW )=1917.399 E(ELEC)=-28142.001 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=85.468 | | 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= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-22289.357 grad(E)=0.674 E(BOND)=711.338 E(ANGL)=247.123 | | E(DIHE)=2828.551 E(IMPR)=58.878 E(VDW )=1918.494 E(ELEC)=-28144.157 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=85.465 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22290.315 grad(E)=0.995 E(BOND)=711.352 E(ANGL)=247.423 | | E(DIHE)=2828.640 E(IMPR)=59.011 E(VDW )=1920.701 E(ELEC)=-28147.716 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=85.455 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22290.404 grad(E)=0.756 E(BOND)=711.281 E(ANGL)=247.315 | | E(DIHE)=2828.619 E(IMPR)=58.801 E(VDW )=1920.197 E(ELEC)=-28146.915 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=85.457 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22291.397 grad(E)=0.682 E(BOND)=711.077 E(ANGL)=247.266 | | E(DIHE)=2828.700 E(IMPR)=58.568 E(VDW )=1921.996 E(ELEC)=-28149.348 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=85.458 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22291.399 grad(E)=0.647 E(BOND)=711.075 E(ANGL)=247.261 | | E(DIHE)=2828.695 E(IMPR)=58.550 E(VDW )=1921.906 E(ELEC)=-28149.228 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=85.458 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22292.398 grad(E)=0.494 E(BOND)=710.841 E(ANGL)=246.948 | | E(DIHE)=2828.667 E(IMPR)=58.431 E(VDW )=1923.156 E(ELEC)=-28150.881 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=85.457 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22292.573 grad(E)=0.689 E(BOND)=710.819 E(ANGL)=246.838 | | E(DIHE)=2828.651 E(IMPR)=58.567 E(VDW )=1923.953 E(ELEC)=-28151.918 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=85.458 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-22293.538 grad(E)=0.873 E(BOND)=711.383 E(ANGL)=246.869 | | E(DIHE)=2828.484 E(IMPR)=58.762 E(VDW )=1925.909 E(ELEC)=-28155.376 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=85.442 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22293.570 grad(E)=0.734 E(BOND)=711.261 E(ANGL)=246.838 | | E(DIHE)=2828.508 E(IMPR)=58.625 E(VDW )=1925.611 E(ELEC)=-28154.856 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=85.444 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22294.621 grad(E)=0.654 E(BOND)=712.094 E(ANGL)=247.120 | | E(DIHE)=2828.375 E(IMPR)=58.576 E(VDW )=1927.293 E(ELEC)=-28158.335 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=85.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22294.624 grad(E)=0.690 E(BOND)=712.156 E(ANGL)=247.145 | | E(DIHE)=2828.367 E(IMPR)=58.605 E(VDW )=1927.392 E(ELEC)=-28158.536 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=85.413 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.467 grad(E)=0.801 E(BOND)=712.721 E(ANGL)=247.266 | | E(DIHE)=2828.407 E(IMPR)=58.686 E(VDW )=1929.027 E(ELEC)=-28161.816 | | E(HARM)=0.000 E(CDIH)=4.848 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22295.475 grad(E)=0.727 E(BOND)=712.655 E(ANGL)=247.245 | | E(DIHE)=2828.403 E(IMPR)=58.623 E(VDW )=1928.878 E(ELEC)=-28161.521 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=85.396 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22296.532 grad(E)=0.489 E(BOND)=712.865 E(ANGL)=247.132 | | E(DIHE)=2828.517 E(IMPR)=58.403 E(VDW )=1930.370 E(ELEC)=-28164.169 | | E(HARM)=0.000 E(CDIH)=4.956 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-22296.597 grad(E)=0.603 E(BOND)=713.011 E(ANGL)=247.140 | | E(DIHE)=2828.555 E(IMPR)=58.464 E(VDW )=1930.850 E(ELEC)=-28165.008 | | E(HARM)=0.000 E(CDIH)=4.996 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22297.639 grad(E)=0.441 E(BOND)=712.701 E(ANGL)=247.023 | | E(DIHE)=2828.448 E(IMPR)=58.289 E(VDW )=1932.178 E(ELEC)=-28166.612 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=85.380 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22297.809 grad(E)=0.603 E(BOND)=712.664 E(ANGL)=247.046 | | E(DIHE)=2828.391 E(IMPR)=58.363 E(VDW )=1932.985 E(ELEC)=-28167.567 | | E(HARM)=0.000 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=85.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-22298.802 grad(E)=0.827 E(BOND)=712.523 E(ANGL)=247.065 | | E(DIHE)=2828.322 E(IMPR)=58.476 E(VDW )=1935.122 E(ELEC)=-28170.385 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=85.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22298.836 grad(E)=0.694 E(BOND)=712.494 E(ANGL)=247.034 | | E(DIHE)=2828.330 E(IMPR)=58.365 E(VDW )=1934.790 E(ELEC)=-28169.955 | | E(HARM)=0.000 E(CDIH)=4.827 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.486 grad(E)=0.935 E(BOND)=712.451 E(ANGL)=247.001 | | E(DIHE)=2828.260 E(IMPR)=58.734 E(VDW )=1936.614 E(ELEC)=-28172.590 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=85.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22299.587 grad(E)=0.660 E(BOND)=712.418 E(ANGL)=246.980 | | E(DIHE)=2828.278 E(IMPR)=58.445 E(VDW )=1936.120 E(ELEC)=-28171.886 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=85.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.567 grad(E)=0.455 E(BOND)=712.248 E(ANGL)=246.964 | | E(DIHE)=2828.233 E(IMPR)=58.292 E(VDW )=1937.289 E(ELEC)=-28173.685 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=85.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.792 grad(E)=0.623 E(BOND)=712.284 E(ANGL)=247.060 | | E(DIHE)=2828.207 E(IMPR)=58.375 E(VDW )=1938.193 E(ELEC)=-28175.046 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=85.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-22301.507 grad(E)=1.027 E(BOND)=711.961 E(ANGL)=247.185 | | E(DIHE)=2828.129 E(IMPR)=58.763 E(VDW )=1939.860 E(ELEC)=-28177.358 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=84.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-22301.597 grad(E)=0.754 E(BOND)=711.991 E(ANGL)=247.121 | | E(DIHE)=2828.147 E(IMPR)=58.494 E(VDW )=1939.438 E(ELEC)=-28176.782 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=85.012 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22302.495 grad(E)=0.488 E(BOND)=711.800 E(ANGL)=247.166 | | E(DIHE)=2828.081 E(IMPR)=58.332 E(VDW )=1940.598 E(ELEC)=-28178.318 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=84.979 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22302.507 grad(E)=0.542 E(BOND)=711.802 E(ANGL)=247.190 | | E(DIHE)=2828.073 E(IMPR)=58.363 E(VDW )=1940.752 E(ELEC)=-28178.518 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=84.975 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.239 grad(E)=0.398 E(BOND)=711.758 E(ANGL)=247.008 | | E(DIHE)=2828.072 E(IMPR)=58.174 E(VDW )=1941.446 E(ELEC)=-28179.575 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=84.948 | | 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= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.565 grad(E)=0.585 E(BOND)=711.923 E(ANGL)=246.902 | | E(DIHE)=2828.077 E(IMPR)=58.126 E(VDW )=1942.326 E(ELEC)=-28180.887 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=84.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22304.097 grad(E)=1.022 E(BOND)=712.799 E(ANGL)=246.925 | | E(DIHE)=2828.091 E(IMPR)=58.514 E(VDW )=1944.009 E(ELEC)=-28184.404 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=84.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-22304.271 grad(E)=0.654 E(BOND)=712.443 E(ANGL)=246.875 | | E(DIHE)=2828.085 E(IMPR)=58.155 E(VDW )=1943.444 E(ELEC)=-28183.239 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=84.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.088 grad(E)=0.484 E(BOND)=713.070 E(ANGL)=247.015 | | E(DIHE)=2828.096 E(IMPR)=58.071 E(VDW )=1944.616 E(ELEC)=-28185.862 | | E(HARM)=0.000 E(CDIH)=4.976 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.109 grad(E)=0.559 E(BOND)=713.219 E(ANGL)=247.064 | | E(DIHE)=2828.099 E(IMPR)=58.122 E(VDW )=1944.836 E(ELEC)=-28186.348 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=84.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.944 grad(E)=0.440 E(BOND)=713.443 E(ANGL)=246.902 | | E(DIHE)=2828.127 E(IMPR)=58.066 E(VDW )=1945.844 E(ELEC)=-28188.254 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=84.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22306.063 grad(E)=0.607 E(BOND)=713.669 E(ANGL)=246.873 | | E(DIHE)=2828.146 E(IMPR)=58.190 E(VDW )=1946.401 E(ELEC)=-28189.289 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=84.991 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22306.615 grad(E)=0.914 E(BOND)=713.821 E(ANGL)=246.476 | | E(DIHE)=2828.134 E(IMPR)=58.509 E(VDW )=1947.986 E(ELEC)=-28191.560 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=84.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22306.734 grad(E)=0.619 E(BOND)=713.723 E(ANGL)=246.561 | | E(DIHE)=2828.136 E(IMPR)=58.231 E(VDW )=1947.512 E(ELEC)=-28190.890 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=84.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22307.501 grad(E)=0.531 E(BOND)=713.731 E(ANGL)=246.416 | | E(DIHE)=2828.111 E(IMPR)=58.173 E(VDW )=1948.591 E(ELEC)=-28192.471 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=84.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22307.517 grad(E)=0.611 E(BOND)=713.759 E(ANGL)=246.409 | | E(DIHE)=2828.108 E(IMPR)=58.226 E(VDW )=1948.773 E(ELEC)=-28192.735 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=84.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.157 grad(E)=0.686 E(BOND)=714.032 E(ANGL)=246.750 | | E(DIHE)=2828.074 E(IMPR)=58.303 E(VDW )=1949.924 E(ELEC)=-28195.036 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=84.825 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22308.175 grad(E)=0.583 E(BOND)=713.973 E(ANGL)=246.687 | | E(DIHE)=2828.079 E(IMPR)=58.224 E(VDW )=1949.760 E(ELEC)=-28194.713 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=84.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.903 grad(E)=0.418 E(BOND)=714.151 E(ANGL)=247.072 | | E(DIHE)=2828.021 E(IMPR)=58.146 E(VDW )=1950.636 E(ELEC)=-28196.680 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=84.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22308.944 grad(E)=0.513 E(BOND)=714.254 E(ANGL)=247.219 | | E(DIHE)=2828.005 E(IMPR)=58.211 E(VDW )=1950.905 E(ELEC)=-28197.273 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=84.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22309.711 grad(E)=0.406 E(BOND)=714.121 E(ANGL)=247.010 | | E(DIHE)=2827.969 E(IMPR)=58.302 E(VDW )=1951.819 E(ELEC)=-28198.745 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=84.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.772 grad(E)=0.524 E(BOND)=714.144 E(ANGL)=246.975 | | E(DIHE)=2827.958 E(IMPR)=58.428 E(VDW )=1952.164 E(ELEC)=-28199.290 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=84.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22310.321 grad(E)=0.855 E(BOND)=713.573 E(ANGL)=246.508 | | E(DIHE)=2828.045 E(IMPR)=58.822 E(VDW )=1953.326 E(ELEC)=-28200.389 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=84.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22310.391 grad(E)=0.626 E(BOND)=713.675 E(ANGL)=246.598 | | E(DIHE)=2828.022 E(IMPR)=58.591 E(VDW )=1953.029 E(ELEC)=-28200.114 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=84.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.045 grad(E)=0.454 E(BOND)=713.253 E(ANGL)=246.450 | | E(DIHE)=2828.130 E(IMPR)=58.441 E(VDW )=1953.886 E(ELEC)=-28200.926 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=84.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.047 grad(E)=0.480 E(BOND)=713.237 E(ANGL)=246.447 | | E(DIHE)=2828.137 E(IMPR)=58.453 E(VDW )=1953.937 E(ELEC)=-28200.974 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=84.668 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.616 grad(E)=0.357 E(BOND)=713.151 E(ANGL)=246.541 | | E(DIHE)=2828.089 E(IMPR)=58.389 E(VDW )=1954.526 E(ELEC)=-28202.049 | | E(HARM)=0.000 E(CDIH)=5.070 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.779 grad(E)=0.522 E(BOND)=713.183 E(ANGL)=246.693 | | E(DIHE)=2828.049 E(IMPR)=58.481 E(VDW )=1955.060 E(ELEC)=-28203.007 | | E(HARM)=0.000 E(CDIH)=5.095 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22312.057 grad(E)=0.969 E(BOND)=713.499 E(ANGL)=247.042 | | E(DIHE)=2828.081 E(IMPR)=58.710 E(VDW )=1956.294 E(ELEC)=-28205.542 | | E(HARM)=0.000 E(CDIH)=5.168 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-22312.231 grad(E)=0.565 E(BOND)=713.332 E(ANGL)=246.882 | | E(DIHE)=2828.068 E(IMPR)=58.424 E(VDW )=1955.818 E(ELEC)=-28204.574 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=84.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.806 grad(E)=0.367 E(BOND)=713.524 E(ANGL)=246.965 | | E(DIHE)=2828.113 E(IMPR)=58.220 E(VDW )=1956.642 E(ELEC)=-28206.112 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=84.702 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22312.853 grad(E)=0.458 E(BOND)=713.642 E(ANGL)=247.024 | | E(DIHE)=2828.131 E(IMPR)=58.232 E(VDW )=1956.955 E(ELEC)=-28206.691 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=84.710 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22313.430 grad(E)=0.334 E(BOND)=713.687 E(ANGL)=246.724 | | E(DIHE)=2827.957 E(IMPR)=58.324 E(VDW )=1957.721 E(ELEC)=-28207.628 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=84.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-22313.548 grad(E)=0.466 E(BOND)=713.813 E(ANGL)=246.570 | | E(DIHE)=2827.840 E(IMPR)=58.501 E(VDW )=1958.264 E(ELEC)=-28208.284 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=84.739 | | 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= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-22314.094 grad(E)=0.680 E(BOND)=714.000 E(ANGL)=245.886 | | E(DIHE)=2827.747 E(IMPR)=58.856 E(VDW )=1959.510 E(ELEC)=-28209.898 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=84.764 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-22314.121 grad(E)=0.554 E(BOND)=713.938 E(ANGL)=245.989 | | E(DIHE)=2827.762 E(IMPR)=58.723 E(VDW )=1959.288 E(ELEC)=-28209.614 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=84.759 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22314.694 grad(E)=0.474 E(BOND)=714.298 E(ANGL)=245.620 | | E(DIHE)=2827.806 E(IMPR)=58.725 E(VDW )=1960.254 E(ELEC)=-28211.246 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=84.771 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.694 grad(E)=0.475 E(BOND)=714.299 E(ANGL)=245.620 | | E(DIHE)=2827.806 E(IMPR)=58.725 E(VDW )=1960.256 E(ELEC)=-28211.249 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=84.771 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.223 grad(E)=0.409 E(BOND)=714.602 E(ANGL)=245.670 | | E(DIHE)=2827.786 E(IMPR)=58.684 E(VDW )=1960.881 E(ELEC)=-28212.613 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=84.760 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.264 grad(E)=0.528 E(BOND)=714.754 E(ANGL)=245.714 | | E(DIHE)=2827.781 E(IMPR)=58.745 E(VDW )=1961.112 E(ELEC)=-28213.111 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=84.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.725 grad(E)=0.602 E(BOND)=715.015 E(ANGL)=245.877 | | E(DIHE)=2827.734 E(IMPR)=58.777 E(VDW )=1961.859 E(ELEC)=-28214.642 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=84.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-22315.743 grad(E)=0.498 E(BOND)=714.955 E(ANGL)=245.841 | | E(DIHE)=2827.741 E(IMPR)=58.712 E(VDW )=1961.738 E(ELEC)=-28214.397 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=84.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22316.290 grad(E)=0.391 E(BOND)=714.691 E(ANGL)=245.796 | | E(DIHE)=2827.707 E(IMPR)=58.622 E(VDW )=1962.192 E(ELEC)=-28214.991 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=84.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22316.346 grad(E)=0.517 E(BOND)=714.627 E(ANGL)=245.809 | | E(DIHE)=2827.695 E(IMPR)=58.671 E(VDW )=1962.396 E(ELEC)=-28215.249 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=84.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22316.664 grad(E)=0.752 E(BOND)=714.149 E(ANGL)=245.793 | | E(DIHE)=2827.628 E(IMPR)=58.696 E(VDW )=1962.979 E(ELEC)=-28215.703 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=84.718 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22316.756 grad(E)=0.485 E(BOND)=714.268 E(ANGL)=245.776 | | E(DIHE)=2827.649 E(IMPR)=58.558 E(VDW )=1962.789 E(ELEC)=-28215.559 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=84.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22317.255 grad(E)=0.322 E(BOND)=714.054 E(ANGL)=245.727 | | E(DIHE)=2827.605 E(IMPR)=58.483 E(VDW )=1963.086 E(ELEC)=-28215.977 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=84.739 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.324 grad(E)=0.423 E(BOND)=713.999 E(ANGL)=245.736 | | E(DIHE)=2827.585 E(IMPR)=58.532 E(VDW )=1963.249 E(ELEC)=-28216.199 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=84.751 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22317.856 grad(E)=0.355 E(BOND)=714.039 E(ANGL)=245.774 | | E(DIHE)=2827.557 E(IMPR)=58.660 E(VDW )=1963.586 E(ELEC)=-28217.164 | | E(HARM)=0.000 E(CDIH)=4.923 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.891 grad(E)=0.452 E(BOND)=714.095 E(ANGL)=245.812 | | E(DIHE)=2827.551 E(IMPR)=58.767 E(VDW )=1963.701 E(ELEC)=-28217.486 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=84.776 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22318.229 grad(E)=0.739 E(BOND)=714.195 E(ANGL)=245.821 | | E(DIHE)=2827.591 E(IMPR)=59.018 E(VDW )=1964.156 E(ELEC)=-28218.670 | | E(HARM)=0.000 E(CDIH)=4.922 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-22318.295 grad(E)=0.511 E(BOND)=714.134 E(ANGL)=245.798 | | E(DIHE)=2827.579 E(IMPR)=58.841 E(VDW )=1964.023 E(ELEC)=-28218.330 | | E(HARM)=0.000 E(CDIH)=4.912 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22318.778 grad(E)=0.342 E(BOND)=714.198 E(ANGL)=245.783 | | E(DIHE)=2827.602 E(IMPR)=58.670 E(VDW )=1964.347 E(ELEC)=-28219.055 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=84.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22318.797 grad(E)=0.407 E(BOND)=714.240 E(ANGL)=245.795 | | E(DIHE)=2827.609 E(IMPR)=58.679 E(VDW )=1964.428 E(ELEC)=-28219.231 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=84.684 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22319.243 grad(E)=0.328 E(BOND)=714.279 E(ANGL)=245.758 | | E(DIHE)=2827.626 E(IMPR)=58.615 E(VDW )=1964.658 E(ELEC)=-28219.780 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=84.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22319.333 grad(E)=0.477 E(BOND)=714.381 E(ANGL)=245.777 | | E(DIHE)=2827.640 E(IMPR)=58.655 E(VDW )=1964.823 E(ELEC)=-28220.160 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=84.620 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-22319.458 grad(E)=0.864 E(BOND)=714.760 E(ANGL)=245.919 | | E(DIHE)=2827.787 E(IMPR)=58.836 E(VDW )=1965.251 E(ELEC)=-28221.461 | | E(HARM)=0.000 E(CDIH)=4.871 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-22319.636 grad(E)=0.444 E(BOND)=714.564 E(ANGL)=245.837 | | E(DIHE)=2827.722 E(IMPR)=58.582 E(VDW )=1965.063 E(ELEC)=-28220.898 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=84.597 | | 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= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-22320.037 grad(E)=0.300 E(BOND)=714.752 E(ANGL)=245.927 | | E(DIHE)=2827.816 E(IMPR)=58.444 E(VDW )=1965.296 E(ELEC)=-28221.756 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=84.585 | | 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= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-22320.184 grad(E)=0.398 E(BOND)=715.053 E(ANGL)=246.082 | | E(DIHE)=2827.920 E(IMPR)=58.400 E(VDW )=1965.552 E(ELEC)=-28222.672 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=84.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-22320.667 grad(E)=0.375 E(BOND)=715.373 E(ANGL)=246.112 | | E(DIHE)=2827.834 E(IMPR)=58.385 E(VDW )=1966.016 E(ELEC)=-28223.868 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=84.540 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22320.673 grad(E)=0.417 E(BOND)=715.426 E(ANGL)=246.124 | | E(DIHE)=2827.825 E(IMPR)=58.408 E(VDW )=1966.072 E(ELEC)=-28224.010 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=84.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22321.042 grad(E)=0.585 E(BOND)=715.453 E(ANGL)=245.868 | | E(DIHE)=2827.824 E(IMPR)=58.491 E(VDW )=1966.601 E(ELEC)=-28224.707 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=84.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-22321.065 grad(E)=0.463 E(BOND)=715.425 E(ANGL)=245.905 | | E(DIHE)=2827.823 E(IMPR)=58.418 E(VDW )=1966.495 E(ELEC)=-28224.570 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=84.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22321.457 grad(E)=0.415 E(BOND)=715.279 E(ANGL)=245.702 | | E(DIHE)=2827.918 E(IMPR)=58.327 E(VDW )=1966.884 E(ELEC)=-28224.968 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=84.514 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22321.457 grad(E)=0.414 E(BOND)=715.280 E(ANGL)=245.703 | | E(DIHE)=2827.917 E(IMPR)=58.327 E(VDW )=1966.883 E(ELEC)=-28224.966 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=84.514 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22321.861 grad(E)=0.339 E(BOND)=715.166 E(ANGL)=245.706 | | E(DIHE)=2827.963 E(IMPR)=58.252 E(VDW )=1967.119 E(ELEC)=-28225.500 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=84.532 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-22321.898 grad(E)=0.446 E(BOND)=715.157 E(ANGL)=245.730 | | E(DIHE)=2827.983 E(IMPR)=58.282 E(VDW )=1967.217 E(ELEC)=-28225.714 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=84.540 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22322.166 grad(E)=0.590 E(BOND)=715.166 E(ANGL)=246.005 | | E(DIHE)=2827.990 E(IMPR)=58.306 E(VDW )=1967.452 E(ELEC)=-28226.592 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=84.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-22322.215 grad(E)=0.405 E(BOND)=715.141 E(ANGL)=245.914 | | E(DIHE)=2827.987 E(IMPR)=58.215 E(VDW )=1967.384 E(ELEC)=-28226.345 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=84.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22322.564 grad(E)=0.317 E(BOND)=715.054 E(ANGL)=246.042 | | E(DIHE)=2827.962 E(IMPR)=58.153 E(VDW )=1967.476 E(ELEC)=-28226.749 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=84.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22322.605 grad(E)=0.427 E(BOND)=715.048 E(ANGL)=246.128 | | E(DIHE)=2827.951 E(IMPR)=58.184 E(VDW )=1967.523 E(ELEC)=-28226.943 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=84.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22322.876 grad(E)=0.534 E(BOND)=714.833 E(ANGL)=246.106 | | E(DIHE)=2827.917 E(IMPR)=58.299 E(VDW )=1967.641 E(ELEC)=-28227.172 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=84.594 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22322.904 grad(E)=0.396 E(BOND)=714.867 E(ANGL)=246.101 | | E(DIHE)=2827.924 E(IMPR)=58.210 E(VDW )=1967.612 E(ELEC)=-28227.119 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=84.591 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22323.263 grad(E)=0.273 E(BOND)=714.569 E(ANGL)=245.943 | | E(DIHE)=2827.928 E(IMPR)=58.170 E(VDW )=1967.685 E(ELEC)=-28227.056 | | E(HARM)=0.000 E(CDIH)=4.908 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22323.338 grad(E)=0.369 E(BOND)=714.418 E(ANGL)=245.867 | | E(DIHE)=2827.932 E(IMPR)=58.211 E(VDW )=1967.741 E(ELEC)=-28227.009 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- 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= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.951 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.241 E(NOE)= 2.912 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.384 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.244 E(NOE)= 2.971 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.432 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.262 E(NOE)= 3.423 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.386 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.339 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.259 E(NOE)= 3.353 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.915 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.626 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.070 ========== 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)= 0.725 ========== 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)= 2.912 ========== 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)= 1.192 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.901 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.141 E(NOE)= 0.994 ========== 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)= 2.971 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.249 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.624 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.488 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.188 E(NOE)= 1.776 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.852 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.152 E(NOE)= 1.160 ========== 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 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.712 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.162 E(NOE)= 1.318 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.882 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.432 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.262 E(NOE)= 3.423 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.697 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.127 E(NOE)= 0.807 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.910 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.140 E(NOE)= 0.980 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.928 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.218 E(NOE)= 2.386 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.736 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.586 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.116 E(NOE)= 0.675 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.545 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.686 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.975 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.639 ========== spectrum 1 restraint 724 ========== set-i-atoms 53 CYS HB1 set-j-atoms 54 ARG HN R= 3.831 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.581 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.131 E(NOE)= 0.855 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.635 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.155 E(NOE)= 1.207 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.353 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.416 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.176 E(NOE)= 1.554 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.566 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.217 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.339 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.259 E(NOE)= 3.353 ========== spectrum 1 restraint 965 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.691 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 1079 ========== set-i-atoms 25 GLU HA set-j-atoms 28 ASN HD21 28 ASN HD22 R= 5.239 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.315 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.175 E(NOE)= 1.536 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.905 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.241 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.141 E(NOE)= 0.995 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.339478E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.389 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.611 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.660 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.660147 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.267 1.329 -0.062 0.969 250.000 ( 31 N | 31 CA ) 1.402 1.458 -0.056 0.792 250.000 ( 39 C | 40 N ) 1.270 1.329 -0.059 0.884 250.000 ( 95 C | 96 N ) 1.279 1.329 -0.050 0.632 250.000 ( 99 CA | 99 C ) 1.460 1.525 -0.065 1.044 250.000 ( 111 N | 111 CA ) 1.403 1.458 -0.055 0.756 250.000 ( 123 N | 123 CA ) 1.403 1.458 -0.055 0.756 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189305E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 N | 6 CA | 6 HA ) 102.265 108.051 -5.786 0.510 50.000 ( 6 N | 6 CA | 6 CB ) 116.559 110.476 6.083 2.818 250.000 ( 6 HA | 6 CA | 6 C ) 103.339 108.991 -5.652 0.487 50.000 ( 7 N | 7 CA | 7 C ) 104.662 111.140 -6.477 3.195 250.000 ( 18 C | 19 N | 19 HN ) 124.287 119.249 5.038 0.387 50.000 ( 21 HB2 | 21 CB | 21 SG ) 113.004 107.919 5.086 0.394 50.000 ( 31 HN | 31 N | 31 CA ) 113.422 119.237 -5.814 0.515 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.318 109.283 -5.965 0.542 50.000 ( 30 C | 31 N | 31 HN ) 125.758 119.249 6.509 0.645 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.931 108.693 5.238 0.418 50.000 ( 40 N | 40 CA | 40 HA ) 102.658 108.051 -5.393 0.443 50.000 ( 46 CA | 46 CB | 46 HB ) 101.965 108.278 -6.313 0.607 50.000 ( 73 HG | 73 CG | 73 CD1 ) 115.167 108.128 7.039 0.755 50.000 ( 74 CE | 74 NZ | 74 HZ1 ) 114.907 109.469 5.437 0.450 50.000 ( 98 HA | 98 CA | 98 C ) 114.005 108.991 5.014 0.383 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 114.474 109.469 5.005 0.382 50.000 ( 100 N | 100 CA | 100 HA ) 99.105 108.051 -8.945 1.219 50.000 ( 100 HA | 100 CA | 100 C ) 116.525 108.991 7.534 0.864 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.196 109.283 -6.087 0.564 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.446 109.283 -6.837 0.712 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.659 125.190 -5.530 0.466 50.000 ( 123 HN | 123 N | 123 CA ) 111.462 119.237 -7.775 0.921 50.000 ( 122 C | 123 N | 123 HN ) 126.400 119.249 7.151 0.779 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.067 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06699 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 171.865 180.000 8.135 2.016 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 170.893 180.000 9.107 2.527 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.983 180.000 5.017 0.767 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.238 180.000 5.762 1.011 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.457 180.000 -5.543 0.936 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.355 180.000 -6.645 1.345 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -174.898 180.000 -5.102 0.793 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 173.771 180.000 6.229 1.182 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.413 180.000 6.587 1.322 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.628 180.000 -6.372 1.237 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 172.468 180.000 7.532 1.728 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.697 180.000 -7.303 1.624 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.171 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17102 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 SELRPN: 4053 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 6013 SELRPN: 1960 atoms have been selected out of 6013 SELRPN: 1960 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 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 6013 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12159 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22491.547 grad(E)=2.542 E(BOND)=714.418 E(ANGL)=133.714 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1967.741 E(ELEC)=-28227.009 | | E(HARM)=0.000 E(CDIH)=4.912 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 833298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4027 ----------------------- | Etotal =-552.779 grad(E)=97.030 E(BOND)=10079.437 E(ANGL)=12842.649 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=2446.231 E(ELEC)=-28840.685 | | E(HARM)=0.000 E(CDIH)=4.912 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 833049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-22491.660 grad(E)=2.546 E(BOND)=715.325 E(ANGL)=134.145 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1967.668 E(ELEC)=-28228.388 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22491.847 grad(E)=2.544 E(BOND)=715.452 E(ANGL)=133.914 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1967.501 E(ELEC)=-28228.303 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-22491.983 grad(E)=2.550 E(BOND)=715.810 E(ANGL)=133.556 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1967.205 E(ELEC)=-28228.143 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22492.507 grad(E)=2.545 E(BOND)=716.101 E(ANGL)=133.509 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1966.569 E(ELEC)=-28228.275 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-22492.837 grad(E)=2.547 E(BOND)=716.916 E(ANGL)=133.491 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1965.636 E(ELEC)=-28228.469 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-22492.819 grad(E)=2.593 E(BOND)=715.381 E(ANGL)=135.081 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1964.839 E(ELEC)=-28227.709 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-22493.145 grad(E)=2.551 E(BOND)=716.012 E(ANGL)=134.131 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1965.221 E(ELEC)=-28228.097 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22493.258 grad(E)=2.551 E(BOND)=713.376 E(ANGL)=133.612 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1964.696 E(ELEC)=-28224.531 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-22493.333 grad(E)=2.542 E(BOND)=714.343 E(ANGL)=133.753 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1964.894 E(ELEC)=-28225.913 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22493.416 grad(E)=2.542 E(BOND)=714.255 E(ANGL)=133.736 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1964.811 E(ELEC)=-28225.807 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-22493.965 grad(E)=2.545 E(BOND)=713.572 E(ANGL)=133.614 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1964.098 E(ELEC)=-28224.838 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0034 ----------------------- | Etotal =-22494.152 grad(E)=2.559 E(BOND)=713.089 E(ANGL)=133.547 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1963.440 E(ELEC)=-28223.817 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-22494.057 grad(E)=2.609 E(BOND)=715.490 E(ANGL)=135.589 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1962.523 E(ELEC)=-28227.248 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22494.539 grad(E)=2.550 E(BOND)=714.100 E(ANGL)=134.258 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1962.969 E(ELEC)=-28225.455 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22494.751 grad(E)=2.541 E(BOND)=714.216 E(ANGL)=133.770 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1962.725 E(ELEC)=-28225.051 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22494.752 grad(E)=2.542 E(BOND)=714.239 E(ANGL)=133.730 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1962.704 E(ELEC)=-28225.014 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-22494.833 grad(E)=2.541 E(BOND)=714.642 E(ANGL)=133.698 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1962.585 E(ELEC)=-28225.346 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0041 ----------------------- | Etotal =-22495.224 grad(E)=2.559 E(BOND)=718.426 E(ANGL)=133.547 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1961.545 E(ELEC)=-28228.330 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22495.727 grad(E)=2.546 E(BOND)=721.243 E(ANGL)=133.419 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1960.324 E(ELEC)=-28230.302 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-22495.744 grad(E)=2.550 E(BOND)=721.901 E(ANGL)=133.440 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1960.063 E(ELEC)=-28230.737 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-22496.050 grad(E)=2.545 E(BOND)=719.149 E(ANGL)=133.023 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1959.152 E(ELEC)=-28226.963 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-22496.074 grad(E)=2.549 E(BOND)=718.181 E(ANGL)=132.907 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1958.827 E(ELEC)=-28225.577 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-22496.170 grad(E)=2.556 E(BOND)=713.954 E(ANGL)=134.570 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1957.741 E(ELEC)=-28222.024 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0003 ----------------------- | Etotal =-22496.253 grad(E)=2.544 E(BOND)=715.621 E(ANGL)=133.826 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1958.176 E(ELEC)=-28223.466 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =-22496.376 grad(E)=2.542 E(BOND)=713.058 E(ANGL)=133.950 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1957.984 E(ELEC)=-28220.957 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0003 ----------------------- | Etotal =-22496.406 grad(E)=2.543 E(BOND)=711.063 E(ANGL)=134.069 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1957.833 E(ELEC)=-28218.959 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0008 ----------------------- | Etotal =-22496.619 grad(E)=2.543 E(BOND)=711.257 E(ANGL)=133.996 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1957.455 E(ELEC)=-28218.916 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0028 ----------------------- | Etotal =-22496.965 grad(E)=2.558 E(BOND)=712.237 E(ANGL)=133.822 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1956.122 E(ELEC)=-28218.735 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0007 ----------------------- | Etotal =-22497.428 grad(E)=2.559 E(BOND)=714.316 E(ANGL)=134.128 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1955.305 E(ELEC)=-28220.766 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-22497.442 grad(E)=2.553 E(BOND)=713.986 E(ANGL)=134.041 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1955.416 E(ELEC)=-28220.474 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-22497.667 grad(E)=2.545 E(BOND)=714.147 E(ANGL)=133.767 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1955.333 E(ELEC)=-28220.503 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22497.702 grad(E)=2.542 E(BOND)=714.055 E(ANGL)=133.806 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1955.347 E(ELEC)=-28220.499 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-22497.777 grad(E)=2.541 E(BOND)=714.451 E(ANGL)=133.758 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1955.216 E(ELEC)=-28220.791 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0037 ----------------------- | Etotal =-22498.204 grad(E)=2.550 E(BOND)=718.163 E(ANGL)=133.401 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1954.050 E(ELEC)=-28223.407 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0016 ----------------------- | Etotal =-22498.248 grad(E)=2.559 E(BOND)=719.896 E(ANGL)=133.284 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1953.546 E(ELEC)=-28224.562 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22498.495 grad(E)=2.570 E(BOND)=722.629 E(ANGL)=133.340 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1951.649 E(ELEC)=-28225.702 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-22498.602 grad(E)=2.550 E(BOND)=721.607 E(ANGL)=133.197 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1952.310 E(ELEC)=-28225.303 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22498.911 grad(E)=2.545 E(BOND)=719.196 E(ANGL)=133.305 | | E(DIHE)=2827.932 E(IMPR)=2.155 E(VDW )=1951.667 E(ELEC)=-28222.669 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- 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 6013 X-PLOR> vector do (refx=x) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 833240 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 =-24761.256 grad(E)=2.343 E(BOND)=719.196 E(ANGL)=133.305 | | E(DIHE)=565.586 E(IMPR)=2.155 E(VDW )=1951.667 E(ELEC)=-28222.669 | | E(HARM)=0.000 E(CDIH)=4.912 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24770.456 grad(E)=2.006 E(BOND)=715.028 E(ANGL)=133.712 | | E(DIHE)=565.801 E(IMPR)=2.252 E(VDW )=1950.419 E(ELEC)=-28226.026 | | E(HARM)=0.010 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=84.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24792.887 grad(E)=2.391 E(BOND)=708.633 E(ANGL)=142.161 | | E(DIHE)=567.090 E(IMPR)=2.958 E(VDW )=1944.302 E(ELEC)=-28243.587 | | E(HARM)=0.373 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=82.794 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24825.278 grad(E)=1.834 E(BOND)=698.005 E(ANGL)=159.696 | | E(DIHE)=567.437 E(IMPR)=5.000 E(VDW )=1937.570 E(ELEC)=-28274.215 | | E(HARM)=1.652 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=76.291 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24825.323 grad(E)=1.910 E(BOND)=698.416 E(ANGL)=160.621 | | E(DIHE)=567.456 E(IMPR)=5.100 E(VDW )=1937.346 E(ELEC)=-28275.391 | | E(HARM)=1.723 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=76.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24853.007 grad(E)=1.538 E(BOND)=693.441 E(ANGL)=167.074 | | E(DIHE)=568.367 E(IMPR)=7.803 E(VDW )=1927.862 E(ELEC)=-28295.684 | | E(HARM)=3.333 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=71.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24857.467 grad(E)=2.125 E(BOND)=696.852 E(ANGL)=174.004 | | E(DIHE)=569.040 E(IMPR)=9.874 E(VDW )=1922.759 E(ELEC)=-28307.968 | | E(HARM)=4.730 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=69.569 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24865.890 grad(E)=2.887 E(BOND)=711.145 E(ANGL)=184.381 | | E(DIHE)=570.238 E(IMPR)=16.349 E(VDW )=1908.584 E(ELEC)=-28339.563 | | E(HARM)=9.492 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=65.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24876.042 grad(E)=1.486 E(BOND)=695.486 E(ANGL)=178.031 | | E(DIHE)=569.679 E(IMPR)=13.360 E(VDW )=1914.160 E(ELEC)=-28326.238 | | E(HARM)=7.177 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=67.266 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24889.519 grad(E)=1.106 E(BOND)=696.922 E(ANGL)=175.209 | | E(DIHE)=569.758 E(IMPR)=14.800 E(VDW )=1911.025 E(ELEC)=-28335.084 | | E(HARM)=8.242 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=66.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-24893.261 grad(E)=1.550 E(BOND)=702.460 E(ANGL)=174.653 | | E(DIHE)=569.849 E(IMPR)=16.171 E(VDW )=1908.550 E(ELEC)=-28342.685 | | E(HARM)=9.350 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=65.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24902.437 grad(E)=2.030 E(BOND)=707.564 E(ANGL)=176.513 | | E(DIHE)=570.368 E(IMPR)=19.471 E(VDW )=1906.386 E(ELEC)=-28362.053 | | E(HARM)=12.353 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=64.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-24904.900 grad(E)=1.299 E(BOND)=702.303 E(ANGL)=174.748 | | E(DIHE)=570.189 E(IMPR)=18.359 E(VDW )=1906.952 E(ELEC)=-28355.904 | | E(HARM)=11.289 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=64.613 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24915.909 grad(E)=1.009 E(BOND)=698.512 E(ANGL)=175.478 | | E(DIHE)=570.210 E(IMPR)=19.981 E(VDW )=1907.597 E(ELEC)=-28367.234 | | E(HARM)=13.023 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=64.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24917.578 grad(E)=1.394 E(BOND)=699.168 E(ANGL)=177.051 | | E(DIHE)=570.237 E(IMPR)=20.968 E(VDW )=1908.110 E(ELEC)=-28373.698 | | E(HARM)=14.150 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=63.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24926.414 grad(E)=1.572 E(BOND)=696.105 E(ANGL)=179.337 | | E(DIHE)=570.576 E(IMPR)=23.680 E(VDW )=1910.350 E(ELEC)=-28390.718 | | E(HARM)=17.828 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=63.569 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24927.299 grad(E)=1.175 E(BOND)=694.823 E(ANGL)=178.191 | | E(DIHE)=570.489 E(IMPR)=23.021 E(VDW )=1909.747 E(ELEC)=-28386.766 | | E(HARM)=16.894 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=63.592 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24936.680 grad(E)=0.930 E(BOND)=691.606 E(ANGL)=177.274 | | E(DIHE)=570.781 E(IMPR)=24.507 E(VDW )=1910.657 E(ELEC)=-28396.272 | | E(HARM)=19.136 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=63.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24937.952 grad(E)=1.270 E(BOND)=692.052 E(ANGL)=177.651 | | E(DIHE)=570.946 E(IMPR)=25.341 E(VDW )=1911.253 E(ELEC)=-28401.314 | | E(HARM)=20.450 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=62.845 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24946.143 grad(E)=1.443 E(BOND)=693.510 E(ANGL)=181.335 | | E(DIHE)=571.557 E(IMPR)=27.895 E(VDW )=1910.293 E(ELEC)=-28419.768 | | E(HARM)=24.875 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=61.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24946.622 grad(E)=1.145 E(BOND)=691.841 E(ANGL)=180.238 | | E(DIHE)=571.434 E(IMPR)=27.388 E(VDW )=1910.424 E(ELEC)=-28416.257 | | E(HARM)=23.972 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=62.051 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24955.202 grad(E)=0.899 E(BOND)=690.988 E(ANGL)=182.415 | | E(DIHE)=571.927 E(IMPR)=28.908 E(VDW )=1907.928 E(ELEC)=-28429.192 | | E(HARM)=27.089 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=61.710 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24955.710 grad(E)=1.110 E(BOND)=691.928 E(ANGL)=183.572 | | E(DIHE)=572.087 E(IMPR)=29.407 E(VDW )=1907.226 E(ELEC)=-28433.207 | | E(HARM)=28.136 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=61.621 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24962.930 grad(E)=1.197 E(BOND)=694.427 E(ANGL)=184.772 | | E(DIHE)=572.688 E(IMPR)=30.381 E(VDW )=1903.780 E(ELEC)=-28445.368 | | E(HARM)=31.801 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=61.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24963.068 grad(E)=1.051 E(BOND)=693.463 E(ANGL)=184.419 | | E(DIHE)=572.613 E(IMPR)=30.255 E(VDW )=1904.166 E(ELEC)=-28443.901 | | E(HARM)=31.328 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=61.607 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24969.120 grad(E)=1.019 E(BOND)=694.509 E(ANGL)=186.070 | | E(DIHE)=573.299 E(IMPR)=30.922 E(VDW )=1901.627 E(ELEC)=-28453.793 | | E(HARM)=34.361 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=61.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24969.191 grad(E)=0.917 E(BOND)=693.998 E(ANGL)=185.779 | | E(DIHE)=573.231 E(IMPR)=30.852 E(VDW )=1901.854 E(ELEC)=-28452.837 | | E(HARM)=34.050 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=61.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24974.342 grad(E)=0.754 E(BOND)=690.953 E(ANGL)=188.466 | | E(DIHE)=573.715 E(IMPR)=31.453 E(VDW )=1901.489 E(ELEC)=-28460.054 | | E(HARM)=36.298 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=61.390 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24974.398 grad(E)=0.833 E(BOND)=690.937 E(ANGL)=188.891 | | E(DIHE)=573.772 E(IMPR)=31.528 E(VDW )=1901.460 E(ELEC)=-28460.890 | | E(HARM)=36.573 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=61.349 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24978.485 grad(E)=0.869 E(BOND)=688.841 E(ANGL)=190.802 | | E(DIHE)=574.200 E(IMPR)=31.927 E(VDW )=1901.393 E(ELEC)=-28467.017 | | E(HARM)=38.519 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=60.929 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24978.488 grad(E)=0.849 E(BOND)=688.826 E(ANGL)=190.738 | | E(DIHE)=574.190 E(IMPR)=31.917 E(VDW )=1901.392 E(ELEC)=-28466.879 | | E(HARM)=38.472 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=60.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24982.678 grad(E)=0.753 E(BOND)=688.172 E(ANGL)=190.241 | | E(DIHE)=574.556 E(IMPR)=32.081 E(VDW )=1900.987 E(ELEC)=-28472.156 | | E(HARM)=40.189 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=60.799 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24982.680 grad(E)=0.769 E(BOND)=688.215 E(ANGL)=190.252 | | E(DIHE)=574.565 E(IMPR)=32.086 E(VDW )=1900.980 E(ELEC)=-28472.277 | | E(HARM)=40.231 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=60.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24986.561 grad(E)=0.725 E(BOND)=688.216 E(ANGL)=189.880 | | E(DIHE)=574.751 E(IMPR)=32.276 E(VDW )=1900.387 E(ELEC)=-28476.715 | | E(HARM)=41.622 E(CDIH)=2.275 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24986.600 grad(E)=0.797 E(BOND)=688.459 E(ANGL)=189.924 | | E(DIHE)=574.774 E(IMPR)=32.302 E(VDW )=1900.332 E(ELEC)=-28477.201 | | E(HARM)=41.785 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=60.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-24989.946 grad(E)=0.801 E(BOND)=688.966 E(ANGL)=191.351 | | E(DIHE)=575.010 E(IMPR)=32.796 E(VDW )=1899.028 E(ELEC)=-28483.640 | | E(HARM)=43.454 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=60.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-24990.020 grad(E)=0.690 E(BOND)=688.590 E(ANGL)=191.060 | | E(DIHE)=574.978 E(IMPR)=32.727 E(VDW )=1899.184 E(ELEC)=-28482.813 | | E(HARM)=43.227 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=60.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24993.123 grad(E)=0.606 E(BOND)=688.906 E(ANGL)=191.138 | | E(DIHE)=575.295 E(IMPR)=33.078 E(VDW )=1897.997 E(ELEC)=-28486.532 | | E(HARM)=44.282 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=60.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24993.290 grad(E)=0.752 E(BOND)=689.402 E(ANGL)=191.327 | | E(DIHE)=575.390 E(IMPR)=33.189 E(VDW )=1897.671 E(ELEC)=-28487.618 | | E(HARM)=44.611 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=60.530 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24996.150 grad(E)=0.719 E(BOND)=689.701 E(ANGL)=191.311 | | E(DIHE)=575.684 E(IMPR)=33.550 E(VDW )=1895.848 E(ELEC)=-28490.780 | | E(HARM)=45.921 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=60.413 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25042.071 grad(E)=0.785 E(BOND)=689.701 E(ANGL)=191.311 | | E(DIHE)=575.684 E(IMPR)=33.550 E(VDW )=1895.848 E(ELEC)=-28490.780 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=60.413 | | 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= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-25040.864 grad(E)=1.726 E(BOND)=691.464 E(ANGL)=194.609 | | E(DIHE)=576.042 E(IMPR)=34.698 E(VDW )=1895.106 E(ELEC)=-28495.524 | | E(HARM)=0.067 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=60.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-25044.294 grad(E)=0.646 E(BOND)=688.326 E(ANGL)=192.424 | | E(DIHE)=575.838 E(IMPR)=34.054 E(VDW )=1895.502 E(ELEC)=-28492.889 | | E(HARM)=0.013 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=60.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-25046.501 grad(E)=0.450 E(BOND)=687.010 E(ANGL)=193.830 | | E(DIHE)=575.930 E(IMPR)=34.797 E(VDW )=1895.349 E(ELEC)=-28495.513 | | E(HARM)=0.049 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=59.900 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-25047.078 grad(E)=0.622 E(BOND)=686.501 E(ANGL)=195.347 | | E(DIHE)=576.012 E(IMPR)=35.435 E(VDW )=1895.245 E(ELEC)=-28497.716 | | E(HARM)=0.103 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=59.592 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-25050.095 grad(E)=0.658 E(BOND)=685.372 E(ANGL)=199.371 | | E(DIHE)=576.363 E(IMPR)=37.174 E(VDW )=1894.364 E(ELEC)=-28504.117 | | E(HARM)=0.294 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=58.836 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25050.189 grad(E)=0.785 E(BOND)=685.419 E(ANGL)=200.343 | | E(DIHE)=576.440 E(IMPR)=37.549 E(VDW )=1894.197 E(ELEC)=-28505.461 | | E(HARM)=0.352 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=58.681 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-25053.741 grad(E)=0.600 E(BOND)=684.404 E(ANGL)=206.199 | | E(DIHE)=577.062 E(IMPR)=40.004 E(VDW )=1892.174 E(ELEC)=-28515.062 | | E(HARM)=0.829 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=58.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-25053.815 grad(E)=0.686 E(BOND)=684.509 E(ANGL)=207.298 | | E(DIHE)=577.168 E(IMPR)=40.423 E(VDW )=1891.863 E(ELEC)=-28516.656 | | E(HARM)=0.932 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=58.122 | | 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 833300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-25056.977 grad(E)=0.582 E(BOND)=685.383 E(ANGL)=211.642 | | E(DIHE)=577.532 E(IMPR)=42.622 E(VDW )=1889.878 E(ELEC)=-28525.501 | | E(HARM)=1.601 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=57.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25057.040 grad(E)=0.665 E(BOND)=685.788 E(ANGL)=212.437 | | E(DIHE)=577.593 E(IMPR)=42.988 E(VDW )=1889.576 E(ELEC)=-28526.935 | | E(HARM)=1.732 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=57.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-25059.336 grad(E)=0.766 E(BOND)=688.107 E(ANGL)=215.388 | | E(DIHE)=577.973 E(IMPR)=45.244 E(VDW )=1887.450 E(ELEC)=-28536.179 | | E(HARM)=2.737 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=57.548 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-25059.480 grad(E)=0.603 E(BOND)=687.305 E(ANGL)=214.690 | | E(DIHE)=577.897 E(IMPR)=44.795 E(VDW )=1887.846 E(ELEC)=-28534.371 | | E(HARM)=2.516 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=57.581 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-25061.995 grad(E)=0.511 E(BOND)=688.377 E(ANGL)=215.608 | | E(DIHE)=578.080 E(IMPR)=45.880 E(VDW )=1887.197 E(ELEC)=-28539.806 | | E(HARM)=3.259 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=57.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25062.173 grad(E)=0.652 E(BOND)=689.097 E(ANGL)=216.102 | | E(DIHE)=578.146 E(IMPR)=46.262 E(VDW )=1886.997 E(ELEC)=-28541.678 | | E(HARM)=3.548 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=57.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-25064.788 grad(E)=0.679 E(BOND)=688.507 E(ANGL)=217.042 | | E(DIHE)=578.375 E(IMPR)=47.346 E(VDW )=1887.388 E(ELEC)=-28547.780 | | E(HARM)=4.790 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=57.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-25064.790 grad(E)=0.661 E(BOND)=688.481 E(ANGL)=217.001 | | E(DIHE)=578.368 E(IMPR)=47.317 E(VDW )=1887.376 E(ELEC)=-28547.622 | | E(HARM)=4.755 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=57.122 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-25067.607 grad(E)=0.628 E(BOND)=687.020 E(ANGL)=218.115 | | E(DIHE)=578.747 E(IMPR)=48.039 E(VDW )=1888.333 E(ELEC)=-28553.249 | | E(HARM)=6.175 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=56.914 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-25067.624 grad(E)=0.677 E(BOND)=687.031 E(ANGL)=218.256 | | E(DIHE)=578.779 E(IMPR)=48.100 E(VDW )=1888.419 E(ELEC)=-28553.713 | | E(HARM)=6.305 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=56.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-25070.553 grad(E)=0.650 E(BOND)=685.649 E(ANGL)=219.164 | | E(DIHE)=579.187 E(IMPR)=48.623 E(VDW )=1889.695 E(ELEC)=-28560.092 | | E(HARM)=8.092 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=56.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-25070.556 grad(E)=0.674 E(BOND)=685.657 E(ANGL)=219.219 | | E(DIHE)=579.202 E(IMPR)=48.644 E(VDW )=1889.746 E(ELEC)=-28560.330 | | E(HARM)=8.165 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=56.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-25073.822 grad(E)=0.648 E(BOND)=684.931 E(ANGL)=220.059 | | E(DIHE)=579.736 E(IMPR)=48.938 E(VDW )=1890.301 E(ELEC)=-28567.194 | | E(HARM)=10.275 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=57.038 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-25073.870 grad(E)=0.732 E(BOND)=685.073 E(ANGL)=220.255 | | E(DIHE)=579.812 E(IMPR)=48.984 E(VDW )=1890.393 E(ELEC)=-28568.142 | | E(HARM)=10.595 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=57.075 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-25077.197 grad(E)=0.657 E(BOND)=686.230 E(ANGL)=220.742 | | E(DIHE)=580.502 E(IMPR)=49.356 E(VDW )=1889.624 E(ELEC)=-28576.463 | | E(HARM)=13.359 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=57.322 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-25077.197 grad(E)=0.659 E(BOND)=686.242 E(ANGL)=220.747 | | E(DIHE)=580.504 E(IMPR)=49.358 E(VDW )=1889.622 E(ELEC)=-28576.496 | | E(HARM)=13.371 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=57.323 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-25079.476 grad(E)=0.666 E(BOND)=687.564 E(ANGL)=222.079 | | E(DIHE)=581.151 E(IMPR)=49.836 E(VDW )=1887.754 E(ELEC)=-28582.982 | | E(HARM)=15.853 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=57.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-25079.531 grad(E)=0.571 E(BOND)=687.176 E(ANGL)=221.819 | | E(DIHE)=581.063 E(IMPR)=49.769 E(VDW )=1887.991 E(ELEC)=-28582.115 | | E(HARM)=15.503 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=57.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25081.291 grad(E)=0.449 E(BOND)=686.960 E(ANGL)=222.924 | | E(DIHE)=581.562 E(IMPR)=50.210 E(VDW )=1886.456 E(ELEC)=-28585.698 | | E(HARM)=17.124 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=57.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-25081.291 grad(E)=0.453 E(BOND)=686.965 E(ANGL)=222.936 | | E(DIHE)=581.566 E(IMPR)=50.214 E(VDW )=1886.445 E(ELEC)=-28585.725 | | E(HARM)=17.137 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=57.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-25082.524 grad(E)=0.433 E(BOND)=686.201 E(ANGL)=224.455 | | E(DIHE)=581.852 E(IMPR)=50.558 E(VDW )=1885.187 E(ELEC)=-28587.669 | | E(HARM)=18.097 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=56.850 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-25082.540 grad(E)=0.485 E(BOND)=686.191 E(ANGL)=224.685 | | E(DIHE)=581.889 E(IMPR)=50.604 E(VDW )=1885.029 E(ELEC)=-28587.918 | | E(HARM)=18.224 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=56.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25083.944 grad(E)=0.358 E(BOND)=684.782 E(ANGL)=226.737 | | E(DIHE)=582.221 E(IMPR)=51.049 E(VDW )=1883.495 E(ELEC)=-28590.016 | | E(HARM)=19.236 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-25083.966 grad(E)=0.402 E(BOND)=684.679 E(ANGL)=227.073 | | E(DIHE)=582.269 E(IMPR)=51.114 E(VDW )=1883.286 E(ELEC)=-28590.311 | | E(HARM)=19.383 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=56.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-25085.061 grad(E)=0.398 E(BOND)=684.151 E(ANGL)=227.937 | | E(DIHE)=582.417 E(IMPR)=51.480 E(VDW )=1882.476 E(ELEC)=-28591.853 | | E(HARM)=20.031 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=56.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-25085.076 grad(E)=0.447 E(BOND)=684.157 E(ANGL)=228.080 | | E(DIHE)=582.438 E(IMPR)=51.530 E(VDW )=1882.372 E(ELEC)=-28592.059 | | E(HARM)=20.121 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=56.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25086.340 grad(E)=0.365 E(BOND)=684.096 E(ANGL)=228.601 | | E(DIHE)=582.626 E(IMPR)=51.984 E(VDW )=1881.458 E(ELEC)=-28594.242 | | E(HARM)=20.780 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=56.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-25086.365 grad(E)=0.418 E(BOND)=684.186 E(ANGL)=228.731 | | E(DIHE)=582.658 E(IMPR)=52.061 E(VDW )=1881.317 E(ELEC)=-28594.597 | | E(HARM)=20.894 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=56.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-25087.434 grad(E)=0.438 E(BOND)=685.507 E(ANGL)=227.684 | | E(DIHE)=582.877 E(IMPR)=52.390 E(VDW )=1880.372 E(ELEC)=-28596.288 | | E(HARM)=21.461 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=56.467 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-25087.437 grad(E)=0.418 E(BOND)=685.417 E(ANGL)=227.720 | | E(DIHE)=582.867 E(IMPR)=52.374 E(VDW )=1880.414 E(ELEC)=-28596.210 | | E(HARM)=21.434 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=56.455 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-25088.286 grad(E)=0.417 E(BOND)=686.879 E(ANGL)=225.697 | | E(DIHE)=583.016 E(IMPR)=52.612 E(VDW )=1879.843 E(ELEC)=-28596.918 | | E(HARM)=21.875 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=56.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07066 -21.66160 32.86691 velocity [A/ps] : -0.01783 0.00738 -0.01361 ang. mom. [amu A/ps] : -65921.45810 78134.41406 -40620.06170 kin. ener. [Kcal/mol] : 0.20038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07066 -21.66160 32.86691 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23303.778 E(kin)=1806.384 temperature=100.783 | | Etotal =-25110.161 grad(E)=0.452 E(BOND)=686.879 E(ANGL)=225.697 | | E(DIHE)=583.016 E(IMPR)=52.612 E(VDW )=1879.843 E(ELEC)=-28596.918 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=56.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21176.306 E(kin)=1473.191 temperature=82.193 | | Etotal =-22649.497 grad(E)=16.523 E(BOND)=1308.274 E(ANGL)=682.828 | | E(DIHE)=602.165 E(IMPR)=79.522 E(VDW )=1886.361 E(ELEC)=-27729.128 | | E(HARM)=452.400 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=61.219 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22082.932 E(kin)=1444.159 temperature=80.574 | | Etotal =-23527.090 grad(E)=12.874 E(BOND)=1027.863 E(ANGL)=533.359 | | E(DIHE)=591.053 E(IMPR)=67.501 E(VDW )=1931.406 E(ELEC)=-28118.948 | | E(HARM)=374.842 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=61.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=682.678 E(kin)=179.724 temperature=10.027 | | Etotal =604.981 grad(E)=2.561 E(BOND)=109.550 E(ANGL)=108.361 | | E(DIHE)=5.815 E(IMPR)=8.358 E(VDW )=45.777 E(ELEC)=317.177 | | E(HARM)=156.520 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=1.732 | | 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 833357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21522.467 E(kin)=1804.998 temperature=100.706 | | Etotal =-23327.465 grad(E)=15.343 E(BOND)=1022.939 E(ANGL)=647.056 | | E(DIHE)=620.066 E(IMPR)=71.876 E(VDW )=1980.180 E(ELEC)=-28139.331 | | E(HARM)=404.477 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=61.221 | | 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)=-21282.436 E(kin)=1862.582 temperature=103.919 | | Etotal =-23145.018 grad(E)=14.684 E(BOND)=1102.932 E(ANGL)=615.263 | | E(DIHE)=614.429 E(IMPR)=81.765 E(VDW )=1904.236 E(ELEC)=-27964.967 | | E(HARM)=434.563 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=62.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.156 E(kin)=157.131 temperature=8.767 | | Etotal =230.235 grad(E)=1.881 E(BOND)=101.544 E(ANGL)=81.937 | | E(DIHE)=6.432 E(IMPR)=4.359 E(VDW )=36.104 E(ELEC)=141.947 | | E(HARM)=28.904 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21682.684 E(kin)=1653.371 temperature=92.246 | | Etotal =-23336.054 grad(E)=13.779 E(BOND)=1065.398 E(ANGL)=574.311 | | E(DIHE)=602.741 E(IMPR)=74.633 E(VDW )=1917.821 E(ELEC)=-28041.957 | | E(HARM)=404.702 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=62.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=637.345 E(kin)=268.822 temperature=14.998 | | Etotal =495.983 grad(E)=2.422 E(BOND)=112.094 E(ANGL)=104.426 | | E(DIHE)=13.199 E(IMPR)=9.762 E(VDW )=43.406 E(ELEC)=257.493 | | E(HARM)=116.441 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 833714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21429.083 E(kin)=1837.067 temperature=102.495 | | Etotal =-23266.150 grad(E)=14.012 E(BOND)=1090.068 E(ANGL)=576.771 | | E(DIHE)=618.847 E(IMPR)=70.103 E(VDW )=1945.445 E(ELEC)=-28056.745 | | E(HARM)=423.201 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=57.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21451.870 E(kin)=1778.118 temperature=99.206 | | Etotal =-23229.989 grad(E)=14.323 E(BOND)=1095.366 E(ANGL)=595.300 | | E(DIHE)=623.057 E(IMPR)=68.652 E(VDW )=1984.425 E(ELEC)=-28085.912 | | E(HARM)=423.280 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=60.193 | | 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)=42.372 E(kin)=113.786 temperature=6.348 | | Etotal =111.674 grad(E)=1.466 E(BOND)=88.163 E(ANGL)=52.689 | | E(DIHE)=2.253 E(IMPR)=1.214 E(VDW )=13.575 E(ELEC)=35.921 | | E(HARM)=13.050 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=2.500 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21605.746 E(kin)=1694.953 temperature=94.566 | | Etotal =-23300.699 grad(E)=13.960 E(BOND)=1075.387 E(ANGL)=581.307 | | E(DIHE)=609.513 E(IMPR)=72.639 E(VDW )=1940.022 E(ELEC)=-28056.609 | | E(HARM)=410.895 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=61.418 | | 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 150 steps ----------------------- | E(kin)+E(total)=532.206 E(kin)=236.539 temperature=13.197 | | Etotal =413.106 grad(E)=2.166 E(BOND)=105.675 E(ANGL)=91.067 | | E(DIHE)=14.476 E(IMPR)=8.484 E(VDW )=47.992 E(ELEC)=212.276 | | E(HARM)=95.773 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 833640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21516.985 E(kin)=1783.928 temperature=99.530 | | Etotal =-23300.914 grad(E)=14.053 E(BOND)=1054.021 E(ANGL)=581.580 | | E(DIHE)=606.785 E(IMPR)=72.230 E(VDW )=1919.170 E(ELEC)=-28009.323 | | E(HARM)=403.700 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=63.101 | | 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)=-21475.215 E(kin)=1807.658 temperature=100.854 | | Etotal =-23282.873 grad(E)=14.255 E(BOND)=1067.052 E(ANGL)=586.924 | | E(DIHE)=612.776 E(IMPR)=74.853 E(VDW )=1922.593 E(ELEC)=-28035.570 | | E(HARM)=420.939 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=62.586 | | 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)=20.312 E(kin)=77.819 temperature=4.342 | | Etotal =74.253 grad(E)=0.783 E(BOND)=69.383 E(ANGL)=27.782 | | E(DIHE)=4.820 E(IMPR)=1.832 E(VDW )=9.521 E(ELEC)=39.645 | | E(HARM)=5.072 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.149 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21573.113 E(kin)=1723.129 temperature=96.138 | | Etotal =-23296.242 grad(E)=14.034 E(BOND)=1073.303 E(ANGL)=582.711 | | E(DIHE)=610.329 E(IMPR)=73.193 E(VDW )=1935.665 E(ELEC)=-28051.349 | | E(HARM)=413.406 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=61.710 | | 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 200 steps ----------------------- | E(kin)+E(total)=464.467 E(kin)=214.146 temperature=11.948 | | Etotal =359.765 grad(E)=1.921 E(BOND)=97.938 E(ANGL)=80.117 | | E(DIHE)=12.844 E(IMPR)=7.466 E(VDW )=42.510 E(ELEC)=185.127 | | E(HARM)=83.095 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.560 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07045 -21.66102 32.86625 velocity [A/ps] : 0.01591 0.02775 0.00084 ang. mom. [amu A/ps] : -44369.41168 73984.70813 125595.15385 kin. ener. [Kcal/mol] : 0.36777 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07045 -21.66102 32.86625 velocity [A/ps] : -0.00892 -0.03265 -0.06216 ang. mom. [amu A/ps] :-247512.63333 170415.04614 69688.20192 kin. ener. [Kcal/mol] : 1.79982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07045 -21.66102 32.86625 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20079.868 E(kin)=3624.745 temperature=202.235 | | Etotal =-23704.613 grad(E)=13.706 E(BOND)=1054.021 E(ANGL)=581.580 | | E(DIHE)=606.785 E(IMPR)=72.230 E(VDW )=1919.170 E(ELEC)=-28009.323 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=63.101 | | 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 833170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17497.727 E(kin)=3325.578 temperature=185.543 | | Etotal =-20823.305 grad(E)=22.650 E(BOND)=1815.345 E(ANGL)=1086.481 | | E(DIHE)=621.369 E(IMPR)=86.204 E(VDW )=1885.314 E(ELEC)=-27198.670 | | E(HARM)=811.419 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=63.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18546.641 E(kin)=3159.213 temperature=176.261 | | Etotal =-21705.855 grad(E)=20.146 E(BOND)=1527.441 E(ANGL)=935.306 | | E(DIHE)=612.588 E(IMPR)=80.484 E(VDW )=1959.823 E(ELEC)=-27598.943 | | E(HARM)=703.607 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=66.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=846.426 E(kin)=226.052 temperature=12.612 | | Etotal =723.092 grad(E)=1.823 E(BOND)=133.224 E(ANGL)=121.731 | | E(DIHE)=5.432 E(IMPR)=6.635 E(VDW )=61.513 E(ELEC)=315.876 | | E(HARM)=276.934 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=3.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 833225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17736.126 E(kin)=3659.700 temperature=204.185 | | Etotal =-21395.826 grad(E)=22.211 E(BOND)=1638.067 E(ANGL)=1064.369 | | E(DIHE)=629.713 E(IMPR)=89.936 E(VDW )=2053.483 E(ELEC)=-27708.404 | | E(HARM)=766.255 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=66.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17537.194 E(kin)=3634.585 temperature=202.784 | | Etotal =-21171.778 grad(E)=21.751 E(BOND)=1664.534 E(ANGL)=1032.343 | | E(DIHE)=629.720 E(IMPR)=93.648 E(VDW )=1969.642 E(ELEC)=-27437.650 | | E(HARM)=800.126 E(CDIH)=8.984 E(NCS )=0.000 E(NOE )=66.875 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.073 E(kin)=130.265 temperature=7.268 | | Etotal =182.420 grad(E)=1.125 E(BOND)=105.531 E(ANGL)=71.434 | | E(DIHE)=4.163 E(IMPR)=5.751 E(VDW )=52.101 E(ELEC)=185.681 | | E(HARM)=12.041 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=5.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18041.917 E(kin)=3396.899 temperature=189.522 | | Etotal =-21438.817 grad(E)=20.949 E(BOND)=1595.987 E(ANGL)=983.824 | | E(DIHE)=621.154 E(IMPR)=87.066 E(VDW )=1964.732 E(ELEC)=-27518.297 | | E(HARM)=751.866 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=66.887 | | 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 100 steps ----------------------- | E(kin)+E(total)=786.573 E(kin)=300.880 temperature=16.787 | | Etotal =591.083 grad(E)=1.714 E(BOND)=138.352 E(ANGL)=110.972 | | E(DIHE)=9.838 E(IMPR)=9.048 E(VDW )=57.213 E(ELEC)=271.351 | | E(HARM)=201.861 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17625.358 E(kin)=3558.425 temperature=198.534 | | Etotal =-21183.783 grad(E)=21.733 E(BOND)=1624.038 E(ANGL)=1046.586 | | E(DIHE)=629.984 E(IMPR)=85.735 E(VDW )=2014.887 E(ELEC)=-27460.030 | | E(HARM)=793.716 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=73.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17724.608 E(kin)=3562.769 temperature=198.777 | | Etotal =-21287.376 grad(E)=21.469 E(BOND)=1638.927 E(ANGL)=1019.197 | | E(DIHE)=633.053 E(IMPR)=83.974 E(VDW )=1999.156 E(ELEC)=-27534.342 | | E(HARM)=797.112 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=67.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.853 E(kin)=102.985 temperature=5.746 | | Etotal =126.331 grad(E)=0.918 E(BOND)=97.491 E(ANGL)=55.539 | | E(DIHE)=2.855 E(IMPR)=2.306 E(VDW )=25.324 E(ELEC)=71.518 | | E(HARM)=26.059 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=1.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17936.148 E(kin)=3452.189 temperature=192.607 | | Etotal =-21388.337 grad(E)=21.122 E(BOND)=1610.301 E(ANGL)=995.615 | | E(DIHE)=625.120 E(IMPR)=86.035 E(VDW )=1976.207 E(ELEC)=-27523.645 | | E(HARM)=766.948 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=67.168 | | 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 150 steps ----------------------- | E(kin)+E(total)=660.621 E(kin)=264.578 temperature=14.762 | | Etotal =493.290 grad(E)=1.517 E(BOND)=127.823 E(ANGL)=97.550 | | E(DIHE)=9.935 E(IMPR)=7.647 E(VDW )=51.568 E(ELEC)=225.499 | | E(HARM)=166.873 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=3.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17820.971 E(kin)=3806.002 temperature=212.347 | | Etotal =-21626.973 grad(E)=20.060 E(BOND)=1467.027 E(ANGL)=945.351 | | E(DIHE)=618.596 E(IMPR)=83.081 E(VDW )=1999.931 E(ELEC)=-27588.953 | | E(HARM)=764.547 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=74.494 | | 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)=-17693.038 E(kin)=3623.138 temperature=202.145 | | Etotal =-21316.176 grad(E)=21.451 E(BOND)=1628.900 E(ANGL)=1019.890 | | E(DIHE)=622.943 E(IMPR)=85.909 E(VDW )=1989.509 E(ELEC)=-27528.934 | | E(HARM)=789.563 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.877 E(kin)=77.608 temperature=4.330 | | Etotal =103.971 grad(E)=0.705 E(BOND)=98.707 E(ANGL)=38.959 | | E(DIHE)=5.305 E(IMPR)=0.991 E(VDW )=22.613 E(ELEC)=80.192 | | E(HARM)=8.873 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=5.776 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17875.370 E(kin)=3494.926 temperature=194.992 | | Etotal =-21370.296 grad(E)=21.204 E(BOND)=1614.950 E(ANGL)=1001.684 | | E(DIHE)=624.576 E(IMPR)=86.004 E(VDW )=1979.532 E(ELEC)=-27524.967 | | E(HARM)=772.602 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=67.491 | | 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)=582.274 E(kin)=243.899 temperature=13.608 | | Etotal =431.486 grad(E)=1.368 E(BOND)=121.469 E(ANGL)=87.332 | | E(DIHE)=9.053 E(IMPR)=6.641 E(VDW )=46.427 E(ELEC)=199.375 | | E(HARM)=144.915 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07135 -21.65797 32.86540 velocity [A/ps] : -0.00713 -0.01288 0.00430 ang. mom. [amu A/ps] :-114758.76027 -64390.58953 17983.27758 kin. ener. [Kcal/mol] : 0.08451 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07135 -21.65797 32.86540 velocity [A/ps] : 0.03640 0.03049 0.00507 ang. mom. [amu A/ps] : 6445.44448 -59054.15007-149327.51926 kin. ener. [Kcal/mol] : 0.81925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07135 -21.65797 32.86540 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16913.331 E(kin)=5478.190 temperature=305.643 | | Etotal =-22391.520 grad(E)=19.561 E(BOND)=1467.027 E(ANGL)=945.351 | | E(DIHE)=618.596 E(IMPR)=83.081 E(VDW )=1999.931 E(ELEC)=-27588.953 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=74.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13634.816 E(kin)=5153.194 temperature=287.511 | | Etotal =-18788.010 grad(E)=27.722 E(BOND)=2382.874 E(ANGL)=1473.707 | | E(DIHE)=632.294 E(IMPR)=109.453 E(VDW )=1950.859 E(ELEC)=-26621.948 | | E(HARM)=1197.187 E(CDIH)=15.200 E(NCS )=0.000 E(NOE )=72.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14999.430 E(kin)=4836.381 temperature=269.835 | | Etotal =-19835.810 grad(E)=25.359 E(BOND)=2043.193 E(ANGL)=1329.972 | | E(DIHE)=623.412 E(IMPR)=95.789 E(VDW )=2012.632 E(ELEC)=-27063.955 | | E(HARM)=1043.463 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=71.007 | | 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)=1102.199 E(kin)=289.741 temperature=16.165 | | Etotal =962.993 grad(E)=1.781 E(BOND)=179.360 E(ANGL)=154.783 | | E(DIHE)=4.963 E(IMPR)=9.390 E(VDW )=72.798 E(ELEC)=359.133 | | E(HARM)=418.422 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13932.653 E(kin)=5379.246 temperature=300.123 | | Etotal =-19311.898 grad(E)=27.425 E(BOND)=2201.637 E(ANGL)=1496.716 | | E(DIHE)=639.035 E(IMPR)=96.965 E(VDW )=2122.956 E(ELEC)=-27102.972 | | E(HARM)=1158.927 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=63.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13719.530 E(kin)=5433.249 temperature=303.136 | | Etotal =-19152.779 grad(E)=27.041 E(BOND)=2229.085 E(ANGL)=1442.191 | | E(DIHE)=634.662 E(IMPR)=103.381 E(VDW )=1996.429 E(ELEC)=-26802.903 | | E(HARM)=1162.407 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=69.342 | | 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)=131.683 E(kin)=136.162 temperature=7.597 | | Etotal =198.269 grad(E)=0.950 E(BOND)=125.385 E(ANGL)=80.053 | | E(DIHE)=2.380 E(IMPR)=3.370 E(VDW )=61.631 E(ELEC)=180.205 | | E(HARM)=14.879 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=5.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14359.480 E(kin)=5134.815 temperature=286.486 | | Etotal =-19494.295 grad(E)=26.200 E(BOND)=2136.139 E(ANGL)=1386.082 | | E(DIHE)=629.037 E(IMPR)=99.585 E(VDW )=2004.530 E(ELEC)=-26933.429 | | E(HARM)=1102.935 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=70.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1012.733 E(kin)=374.577 temperature=20.899 | | Etotal =774.575 grad(E)=1.657 E(BOND)=180.512 E(ANGL)=135.394 | | E(DIHE)=6.840 E(IMPR)=8.011 E(VDW )=67.931 E(ELEC)=312.670 | | E(HARM)=301.971 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=5.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13820.548 E(kin)=5273.411 temperature=294.218 | | Etotal =-19093.959 grad(E)=27.048 E(BOND)=2192.624 E(ANGL)=1417.945 | | E(DIHE)=634.542 E(IMPR)=97.018 E(VDW )=2009.380 E(ELEC)=-26757.564 | | E(HARM)=1226.397 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=71.382 | | 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)=-13934.426 E(kin)=5354.382 temperature=298.736 | | Etotal =-19288.807 grad(E)=26.738 E(BOND)=2200.087 E(ANGL)=1418.472 | | E(DIHE)=637.265 E(IMPR)=96.474 E(VDW )=2043.906 E(ELEC)=-26944.828 | | E(HARM)=1176.861 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=72.168 | | 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)=54.681 E(kin)=117.029 temperature=6.529 | | Etotal =136.671 grad(E)=0.915 E(BOND)=122.861 E(ANGL)=67.239 | | E(DIHE)=1.846 E(IMPR)=2.063 E(VDW )=36.031 E(ELEC)=107.947 | | E(HARM)=18.474 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=4.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14217.795 E(kin)=5208.004 temperature=290.569 | | Etotal =-19425.799 grad(E)=26.379 E(BOND)=2157.455 E(ANGL)=1396.878 | | E(DIHE)=631.780 E(IMPR)=98.548 E(VDW )=2017.656 E(ELEC)=-26937.229 | | E(HARM)=1127.577 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=70.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=851.409 E(kin)=329.874 temperature=18.405 | | Etotal =644.660 grad(E)=1.475 E(BOND)=166.323 E(ANGL)=118.157 | | E(DIHE)=6.883 E(IMPR)=6.808 E(VDW )=62.078 E(ELEC)=262.846 | | E(HARM)=249.237 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 833591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13981.417 E(kin)=5653.161 temperature=315.406 | | Etotal =-19634.579 grad(E)=25.237 E(BOND)=1965.879 E(ANGL)=1313.515 | | E(DIHE)=632.804 E(IMPR)=92.742 E(VDW )=2071.428 E(ELEC)=-26904.997 | | E(HARM)=1116.394 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=67.189 | | 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)=-13855.040 E(kin)=5413.523 temperature=302.035 | | Etotal =-19268.563 grad(E)=26.779 E(BOND)=2188.663 E(ANGL)=1436.047 | | E(DIHE)=632.352 E(IMPR)=101.113 E(VDW )=2036.986 E(ELEC)=-26919.795 | | E(HARM)=1172.300 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=73.330 | | 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)=55.135 E(kin)=92.811 temperature=5.178 | | Etotal =120.824 grad(E)=0.808 E(BOND)=129.395 E(ANGL)=58.810 | | E(DIHE)=3.193 E(IMPR)=4.935 E(VDW )=29.933 E(ELEC)=126.026 | | E(HARM)=25.372 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14127.106 E(kin)=5259.384 temperature=293.436 | | Etotal =-19386.490 grad(E)=26.479 E(BOND)=2165.257 E(ANGL)=1406.671 | | E(DIHE)=631.923 E(IMPR)=99.189 E(VDW )=2022.488 E(ELEC)=-26932.871 | | E(HARM)=1138.758 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=71.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=754.391 E(kin)=302.797 temperature=16.894 | | Etotal =565.664 grad(E)=1.351 E(BOND)=158.480 E(ANGL)=107.811 | | E(DIHE)=6.176 E(IMPR)=6.487 E(VDW )=56.430 E(ELEC)=236.312 | | E(HARM)=217.084 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=5.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.07222 -21.65920 32.86471 velocity [A/ps] : -0.00187 0.00652 -0.01383 ang. mom. [amu A/ps] :-204785.51911 -49781.15112 96649.07937 kin. ener. [Kcal/mol] : 0.08526 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.07222 -21.65920 32.86471 velocity [A/ps] : -0.02158 -0.01408 0.01835 ang. mom. [amu A/ps] : 101344.17923 -13092.57798-315063.55892 kin. ener. [Kcal/mol] : 0.35961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.07222 -21.65920 32.86471 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13671.101 E(kin)=7079.872 temperature=395.006 | | Etotal =-20750.972 grad(E)=24.746 E(BOND)=1965.879 E(ANGL)=1313.515 | | E(DIHE)=632.804 E(IMPR)=92.742 E(VDW )=2071.428 E(ELEC)=-26904.997 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=67.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9777.204 E(kin)=6982.044 temperature=389.548 | | Etotal =-16759.248 grad(E)=31.560 E(BOND)=2888.387 E(ANGL)=1842.143 | | E(DIHE)=637.896 E(IMPR)=115.456 E(VDW )=1895.094 E(ELEC)=-25878.383 | | E(HARM)=1643.480 E(CDIH)=26.359 E(NCS )=0.000 E(NOE )=70.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11431.629 E(kin)=6529.308 temperature=364.288 | | Etotal =-17960.937 grad(E)=29.576 E(BOND)=2580.592 E(ANGL)=1689.341 | | E(DIHE)=637.458 E(IMPR)=103.121 E(VDW )=2048.938 E(ELEC)=-26449.426 | | E(HARM)=1340.681 E(CDIH)=12.649 E(NCS )=0.000 E(NOE )=75.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1288.299 E(kin)=296.664 temperature=16.552 | | Etotal =1132.911 grad(E)=1.593 E(BOND)=195.609 E(ANGL)=135.280 | | E(DIHE)=2.376 E(IMPR)=9.367 E(VDW )=141.090 E(ELEC)=473.324 | | E(HARM)=549.689 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=3.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10050.616 E(kin)=7227.816 temperature=403.260 | | Etotal =-17278.433 grad(E)=31.279 E(BOND)=2856.193 E(ANGL)=1839.368 | | E(DIHE)=645.918 E(IMPR)=105.588 E(VDW )=2134.082 E(ELEC)=-26459.756 | | E(HARM)=1512.542 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=67.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9794.000 E(kin)=7221.102 temperature=402.885 | | Etotal =-17015.102 grad(E)=31.408 E(BOND)=2830.993 E(ANGL)=1850.901 | | E(DIHE)=645.698 E(IMPR)=110.862 E(VDW )=1975.287 E(ELEC)=-26046.316 | | E(HARM)=1527.536 E(CDIH)=13.843 E(NCS )=0.000 E(NOE )=76.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.717 E(kin)=122.733 temperature=6.848 | | Etotal =206.946 grad(E)=0.471 E(BOND)=175.560 E(ANGL)=53.026 | | E(DIHE)=3.358 E(IMPR)=2.435 E(VDW )=56.174 E(ELEC)=218.358 | | E(HARM)=34.220 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10612.814 E(kin)=6875.205 temperature=383.587 | | Etotal =-17488.020 grad(E)=30.492 E(BOND)=2705.793 E(ANGL)=1770.121 | | E(DIHE)=641.578 E(IMPR)=106.992 E(VDW )=2012.112 E(ELEC)=-26247.871 | | E(HARM)=1434.108 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=75.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1228.851 E(kin)=413.740 temperature=23.084 | | Etotal =941.705 grad(E)=1.489 E(BOND)=224.092 E(ANGL)=130.697 | | E(DIHE)=5.043 E(IMPR)=7.863 E(VDW )=113.521 E(ELEC)=420.098 | | E(HARM)=400.491 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=4.965 | | 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 831645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10043.879 E(kin)=7073.431 temperature=394.646 | | Etotal =-17117.310 grad(E)=31.622 E(BOND)=2705.567 E(ANGL)=1882.304 | | E(DIHE)=646.013 E(IMPR)=118.902 E(VDW )=2111.445 E(ELEC)=-26215.748 | | E(HARM)=1546.066 E(CDIH)=12.330 E(NCS )=0.000 E(NOE )=75.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10121.251 E(kin)=7164.804 temperature=399.744 | | Etotal =-17286.054 grad(E)=31.013 E(BOND)=2777.646 E(ANGL)=1807.934 | | E(DIHE)=647.083 E(IMPR)=107.555 E(VDW )=2089.932 E(ELEC)=-26336.750 | | E(HARM)=1534.037 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=73.875 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.848 E(kin)=94.419 temperature=5.268 | | Etotal =106.579 grad(E)=0.503 E(BOND)=136.579 E(ANGL)=48.053 | | E(DIHE)=3.626 E(IMPR)=5.136 E(VDW )=48.243 E(ELEC)=124.793 | | E(HARM)=16.296 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=6.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10448.960 E(kin)=6971.738 temperature=388.973 | | Etotal =-17420.698 grad(E)=30.666 E(BOND)=2729.744 E(ANGL)=1782.725 | | E(DIHE)=643.413 E(IMPR)=107.179 E(VDW )=2038.052 E(ELEC)=-26277.498 | | E(HARM)=1467.418 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=75.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1030.216 E(kin)=368.415 temperature=20.555 | | Etotal =777.211 grad(E)=1.274 E(BOND)=202.098 E(ANGL)=111.692 | | E(DIHE)=5.299 E(IMPR)=7.076 E(VDW )=103.503 E(ELEC)=352.989 | | E(HARM)=330.509 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=5.621 | | 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 832507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10156.409 E(kin)=7485.773 temperature=417.652 | | Etotal =-17642.182 grad(E)=29.751 E(BOND)=2561.248 E(ANGL)=1718.003 | | E(DIHE)=638.368 E(IMPR)=106.715 E(VDW )=2064.710 E(ELEC)=-26321.057 | | E(HARM)=1488.813 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=91.164 | | 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)=-10070.583 E(kin)=7196.258 temperature=401.499 | | Etotal =-17266.841 grad(E)=31.051 E(BOND)=2762.913 E(ANGL)=1815.473 | | E(DIHE)=642.582 E(IMPR)=112.093 E(VDW )=2064.086 E(ELEC)=-26306.377 | | E(HARM)=1545.058 E(CDIH)=13.377 E(NCS )=0.000 E(NOE )=83.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.477 E(kin)=84.595 temperature=4.720 | | Etotal =97.360 grad(E)=0.548 E(BOND)=143.352 E(ANGL)=54.605 | | E(DIHE)=2.485 E(IMPR)=4.616 E(VDW )=27.545 E(ELEC)=117.699 | | E(HARM)=24.577 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=5.239 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10354.366 E(kin)=7027.868 temperature=392.104 | | Etotal =-17382.234 grad(E)=30.762 E(BOND)=2738.036 E(ANGL)=1790.912 | | E(DIHE)=643.205 E(IMPR)=108.408 E(VDW )=2044.561 E(ELEC)=-26284.717 | | E(HARM)=1486.828 E(CDIH)=13.126 E(NCS )=0.000 E(NOE )=77.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=907.216 E(kin)=336.211 temperature=18.758 | | Etotal =678.123 grad(E)=1.149 E(BOND)=189.674 E(ANGL)=101.503 | | E(DIHE)=4.767 E(IMPR)=6.885 E(VDW )=91.386 E(ELEC)=311.561 | | E(HARM)=288.459 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=6.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06880 -21.66273 32.87205 velocity [A/ps] : -0.01582 0.00476 0.02808 ang. mom. [amu A/ps] : 214297.07331 59477.58163 44090.04721 kin. ener. [Kcal/mol] : 0.38139 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2330 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06880 -21.66273 32.87205 velocity [A/ps] : 0.03648 0.03656 0.00454 ang. mom. [amu A/ps] :-220593.08201-109675.01638-155012.94807 kin. ener. [Kcal/mol] : 0.96576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06880 -21.66273 32.87205 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10123.259 E(kin)=9007.735 temperature=502.567 | | Etotal =-19130.995 grad(E)=29.122 E(BOND)=2561.248 E(ANGL)=1718.003 | | E(DIHE)=638.368 E(IMPR)=106.715 E(VDW )=2064.710 E(ELEC)=-26321.057 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=91.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 832293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5806.227 E(kin)=8664.799 temperature=483.433 | | Etotal =-14471.026 grad(E)=35.713 E(BOND)=3483.187 E(ANGL)=2322.104 | | E(DIHE)=659.574 E(IMPR)=137.474 E(VDW )=1831.589 E(ELEC)=-25146.229 | | E(HARM)=2131.413 E(CDIH)=22.963 E(NCS )=0.000 E(NOE )=86.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7740.899 E(kin)=8246.739 temperature=460.108 | | Etotal =-15987.637 grad(E)=33.367 E(BOND)=3080.468 E(ANGL)=2140.126 | | E(DIHE)=651.483 E(IMPR)=122.560 E(VDW )=1991.166 E(ELEC)=-25734.081 | | E(HARM)=1661.024 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=83.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1464.539 E(kin)=327.418 temperature=18.268 | | Etotal =1346.664 grad(E)=1.577 E(BOND)=199.162 E(ANGL)=178.091 | | E(DIHE)=6.227 E(IMPR)=7.475 E(VDW )=172.142 E(ELEC)=496.182 | | E(HARM)=704.159 E(CDIH)=5.918 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6054.824 E(kin)=8948.168 temperature=499.243 | | Etotal =-15002.992 grad(E)=35.664 E(BOND)=3383.262 E(ANGL)=2409.666 | | E(DIHE)=661.788 E(IMPR)=117.900 E(VDW )=2050.042 E(ELEC)=-25594.908 | | E(HARM)=1868.803 E(CDIH)=27.591 E(NCS )=0.000 E(NOE )=72.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5799.261 E(kin)=9010.810 temperature=502.738 | | Etotal =-14810.071 grad(E)=35.335 E(BOND)=3373.105 E(ANGL)=2326.646 | | E(DIHE)=664.086 E(IMPR)=131.576 E(VDW )=1961.775 E(ELEC)=-25288.558 | | E(HARM)=1919.200 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=82.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.213 E(kin)=139.179 temperature=7.765 | | Etotal =226.819 grad(E)=0.661 E(BOND)=128.525 E(ANGL)=68.161 | | E(DIHE)=5.154 E(IMPR)=10.134 E(VDW )=56.712 E(ELEC)=176.589 | | E(HARM)=82.156 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6770.080 E(kin)=8628.775 temperature=481.423 | | Etotal =-15398.854 grad(E)=34.351 E(BOND)=3226.786 E(ANGL)=2233.386 | | E(DIHE)=657.785 E(IMPR)=127.068 E(VDW )=1976.471 E(ELEC)=-25511.319 | | E(HARM)=1790.112 E(CDIH)=17.635 E(NCS )=0.000 E(NOE )=83.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1423.772 E(kin)=457.426 temperature=25.521 | | Etotal =1130.991 grad(E)=1.559 E(BOND)=222.489 E(ANGL)=163.947 | | E(DIHE)=8.508 E(IMPR)=9.981 E(VDW )=128.998 E(ELEC)=433.950 | | E(HARM)=517.647 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=6.432 | | 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 830308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6169.680 E(kin)=8935.630 temperature=498.544 | | Etotal =-15105.309 grad(E)=34.885 E(BOND)=3227.763 E(ANGL)=2325.731 | | E(DIHE)=656.618 E(IMPR)=125.304 E(VDW )=2011.896 E(ELEC)=-25409.217 | | E(HARM)=1862.350 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=81.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6142.961 E(kin)=8978.633 temperature=500.943 | | Etotal =-15121.594 grad(E)=34.954 E(BOND)=3314.861 E(ANGL)=2290.745 | | E(DIHE)=660.175 E(IMPR)=124.916 E(VDW )=2037.307 E(ELEC)=-25526.563 | | E(HARM)=1874.156 E(CDIH)=19.262 E(NCS )=0.000 E(NOE )=83.548 | | 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)=38.680 E(kin)=105.529 temperature=5.888 | | Etotal =105.538 grad(E)=0.708 E(BOND)=124.227 E(ANGL)=68.730 | | E(DIHE)=3.486 E(IMPR)=5.191 E(VDW )=29.315 E(ELEC)=91.809 | | E(HARM)=22.231 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6561.040 E(kin)=8745.394 temperature=487.930 | | Etotal =-15306.434 grad(E)=34.552 E(BOND)=3256.145 E(ANGL)=2252.506 | | E(DIHE)=658.581 E(IMPR)=126.351 E(VDW )=1996.749 E(ELEC)=-25516.401 | | E(HARM)=1818.126 E(CDIH)=18.178 E(NCS )=0.000 E(NOE )=83.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1199.713 E(kin)=412.801 temperature=23.031 | | Etotal =934.642 grad(E)=1.367 E(BOND)=199.672 E(ANGL)=142.214 | | E(DIHE)=7.319 E(IMPR)=8.742 E(VDW )=110.466 E(ELEC)=358.334 | | E(HARM)=424.704 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=6.439 | | 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 831792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6234.352 E(kin)=9275.331 temperature=517.496 | | Etotal =-15509.684 grad(E)=33.469 E(BOND)=3097.739 E(ANGL)=2224.779 | | E(DIHE)=652.516 E(IMPR)=143.167 E(VDW )=2001.521 E(ELEC)=-25536.780 | | E(HARM)=1818.312 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=66.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6142.591 E(kin)=8980.606 temperature=501.053 | | Etotal =-15123.197 grad(E)=34.924 E(BOND)=3301.226 E(ANGL)=2289.680 | | E(DIHE)=657.117 E(IMPR)=133.110 E(VDW )=2026.419 E(ELEC)=-25548.410 | | E(HARM)=1912.217 E(CDIH)=18.414 E(NCS )=0.000 E(NOE )=87.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.357 E(kin)=111.123 temperature=6.200 | | Etotal =123.207 grad(E)=0.742 E(BOND)=134.582 E(ANGL)=71.357 | | E(DIHE)=2.223 E(IMPR)=4.719 E(VDW )=20.682 E(ELEC)=93.334 | | E(HARM)=33.389 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=10.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6456.428 E(kin)=8804.197 temperature=491.211 | | Etotal =-15260.625 grad(E)=34.645 E(BOND)=3267.415 E(ANGL)=2261.799 | | E(DIHE)=658.215 E(IMPR)=128.040 E(VDW )=2004.167 E(ELEC)=-25524.403 | | E(HARM)=1841.649 E(CDIH)=18.237 E(NCS )=0.000 E(NOE )=84.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1054.759 E(kin)=375.851 temperature=20.970 | | Etotal =815.633 grad(E)=1.251 E(BOND)=186.576 E(ANGL)=129.231 | | E(DIHE)=6.467 E(IMPR)=8.453 E(VDW )=97.077 E(ELEC)=314.121 | | E(HARM)=370.430 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.02173 -0.03791 0.02575 ang. mom. [amu A/ps] : -44808.20199 6584.83137-207384.19446 kin. ener. [Kcal/mol] : 0.92414 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: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 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= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.05961 0.00089 0.00153 ang. mom. [amu A/ps] : -85159.34325-266644.54459 354225.20473 kin. ener. [Kcal/mol] : 1.27777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 831732 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)=-7028.681 E(kin)=8994.284 temperature=501.816 | | Etotal =-16022.965 grad(E)=32.959 E(BOND)=3097.739 E(ANGL)=2224.779 | | E(DIHE)=1957.547 E(IMPR)=143.167 E(VDW )=2001.521 E(ELEC)=-25536.780 | | E(HARM)=0.000 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=66.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5740.704 E(kin)=8829.851 temperature=492.642 | | Etotal =-14570.555 grad(E)=34.636 E(BOND)=3206.005 E(ANGL)=2511.211 | | E(DIHE)=1855.420 E(IMPR)=144.193 E(VDW )=1583.856 E(ELEC)=-23984.767 | | E(HARM)=0.000 E(CDIH)=21.664 E(NCS )=0.000 E(NOE )=91.862 | | 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)=-6381.491 E(kin)=8799.144 temperature=490.929 | | Etotal =-15180.635 grad(E)=34.090 E(BOND)=3221.703 E(ANGL)=2370.181 | | E(DIHE)=1883.257 E(IMPR)=148.496 E(VDW )=1991.852 E(ELEC)=-24900.719 | | E(HARM)=0.000 E(CDIH)=17.883 E(NCS )=0.000 E(NOE )=86.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=441.744 E(kin)=116.230 temperature=6.485 | | Etotal =452.919 grad(E)=0.674 E(BOND)=91.369 E(ANGL)=99.328 | | E(DIHE)=27.107 E(IMPR)=7.848 E(VDW )=173.908 E(ELEC)=479.801 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4940.933 E(kin)=8890.417 temperature=496.021 | | Etotal =-13831.350 grad(E)=36.039 E(BOND)=3262.959 E(ANGL)=2617.976 | | E(DIHE)=1853.647 E(IMPR)=165.494 E(VDW )=921.227 E(ELEC)=-22755.907 | | E(HARM)=0.000 E(CDIH)=16.454 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5341.810 E(kin)=8870.251 temperature=494.896 | | Etotal =-14212.061 grad(E)=35.073 E(BOND)=3310.470 E(ANGL)=2523.094 | | E(DIHE)=1832.995 E(IMPR)=163.114 E(VDW )=1238.534 E(ELEC)=-23388.649 | | E(HARM)=0.000 E(CDIH)=19.998 E(NCS )=0.000 E(NOE )=88.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.829 E(kin)=102.443 temperature=5.716 | | Etotal =247.793 grad(E)=0.713 E(BOND)=84.390 E(ANGL)=92.165 | | E(DIHE)=13.584 E(IMPR)=7.620 E(VDW )=166.378 E(ELEC)=326.648 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=6.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5861.650 E(kin)=8834.698 temperature=492.912 | | Etotal =-14696.348 grad(E)=34.581 E(BOND)=3266.086 E(ANGL)=2446.637 | | E(DIHE)=1858.126 E(IMPR)=155.805 E(VDW )=1615.193 E(ELEC)=-24144.684 | | E(HARM)=0.000 E(CDIH)=18.941 E(NCS )=0.000 E(NOE )=87.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=626.248 E(kin)=115.178 temperature=6.426 | | Etotal =606.468 grad(E)=0.850 E(BOND)=98.513 E(ANGL)=122.580 | | E(DIHE)=33.034 E(IMPR)=10.642 E(VDW )=413.321 E(ELEC)=860.257 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=8.250 | | 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 818490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4412.241 E(kin)=8935.307 temperature=498.526 | | Etotal =-13347.548 grad(E)=36.405 E(BOND)=3319.574 E(ANGL)=2736.034 | | E(DIHE)=1857.767 E(IMPR)=196.405 E(VDW )=646.862 E(ELEC)=-22223.286 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=98.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4649.952 E(kin)=8899.201 temperature=496.511 | | Etotal =-13549.152 grad(E)=35.691 E(BOND)=3367.294 E(ANGL)=2667.960 | | E(DIHE)=1855.976 E(IMPR)=182.849 E(VDW )=715.720 E(ELEC)=-22452.286 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=93.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.447 E(kin)=95.370 temperature=5.321 | | Etotal =158.024 grad(E)=0.635 E(BOND)=69.598 E(ANGL)=75.309 | | E(DIHE)=7.093 E(IMPR)=6.758 E(VDW )=72.229 E(ELEC)=169.789 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=9.583 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5457.751 E(kin)=8856.199 temperature=494.112 | | Etotal =-14313.949 grad(E)=34.951 E(BOND)=3299.822 E(ANGL)=2520.412 | | E(DIHE)=1857.409 E(IMPR)=164.820 E(VDW )=1315.369 E(ELEC)=-23580.551 | | E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=89.392 | | 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 150 steps ----------------------- | E(kin)+E(total)=771.156 E(kin)=113.139 temperature=6.312 | | Etotal =738.907 grad(E)=0.943 E(BOND)=101.788 E(ANGL)=150.973 | | E(DIHE)=27.300 E(IMPR)=15.914 E(VDW )=543.524 E(ELEC)=1067.456 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=9.099 | | 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 806628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4259.254 E(kin)=8943.653 temperature=498.991 | | Etotal =-13202.907 grad(E)=36.327 E(BOND)=3429.929 E(ANGL)=2673.420 | | E(DIHE)=1868.022 E(IMPR)=182.227 E(VDW )=534.788 E(ELEC)=-22023.946 | | E(HARM)=0.000 E(CDIH)=30.335 E(NCS )=0.000 E(NOE )=102.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4354.230 E(kin)=8945.176 temperature=499.076 | | Etotal =-13299.407 grad(E)=35.896 E(BOND)=3401.916 E(ANGL)=2695.422 | | E(DIHE)=1862.423 E(IMPR)=190.639 E(VDW )=629.701 E(ELEC)=-22194.675 | | E(HARM)=0.000 E(CDIH)=18.577 E(NCS )=0.000 E(NOE )=96.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.137 E(kin)=97.383 temperature=5.433 | | Etotal =110.396 grad(E)=0.632 E(BOND)=84.402 E(ANGL)=70.227 | | E(DIHE)=10.005 E(IMPR)=7.903 E(VDW )=41.119 E(ELEC)=78.438 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5181.871 E(kin)=8878.443 temperature=495.353 | | Etotal =-14060.314 grad(E)=35.188 E(BOND)=3325.346 E(ANGL)=2564.164 | | E(DIHE)=1858.663 E(IMPR)=171.274 E(VDW )=1143.952 E(ELEC)=-23234.082 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=91.192 | | 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 200 steps ----------------------- | E(kin)+E(total)=821.550 E(kin)=115.999 temperature=6.472 | | Etotal =778.156 grad(E)=0.967 E(BOND)=107.265 E(ANGL)=155.147 | | E(DIHE)=24.263 E(IMPR)=18.181 E(VDW )=556.900 E(ELEC)=1102.841 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=8.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4193.060 E(kin)=8913.758 temperature=497.323 | | Etotal =-13106.818 grad(E)=35.988 E(BOND)=3469.259 E(ANGL)=2672.469 | | E(DIHE)=1838.911 E(IMPR)=187.923 E(VDW )=580.606 E(ELEC)=-21984.679 | | E(HARM)=0.000 E(CDIH)=37.251 E(NCS )=0.000 E(NOE )=91.443 | | 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)=-4212.559 E(kin)=8950.956 temperature=499.399 | | Etotal =-13163.515 grad(E)=36.031 E(BOND)=3399.388 E(ANGL)=2703.281 | | E(DIHE)=1841.285 E(IMPR)=190.899 E(VDW )=548.447 E(ELEC)=-21960.387 | | E(HARM)=0.000 E(CDIH)=23.295 E(NCS )=0.000 E(NOE )=90.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.308 E(kin)=85.863 temperature=4.791 | | Etotal =90.938 grad(E)=0.479 E(BOND)=75.222 E(ANGL)=67.289 | | E(DIHE)=8.231 E(IMPR)=6.090 E(VDW )=10.062 E(ELEC)=44.016 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=5.274 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4988.008 E(kin)=8892.946 temperature=496.162 | | Etotal =-13880.954 grad(E)=35.356 E(BOND)=3340.154 E(ANGL)=2591.988 | | E(DIHE)=1855.187 E(IMPR)=175.199 E(VDW )=1024.851 E(ELEC)=-22979.343 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=91.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=831.050 E(kin)=114.369 temperature=6.381 | | Etotal =784.063 grad(E)=0.953 E(BOND)=105.893 E(ANGL)=152.508 | | E(DIHE)=23.083 E(IMPR)=18.261 E(VDW )=552.151 E(ELEC)=1110.388 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4149.863 E(kin)=8919.846 temperature=497.663 | | Etotal =-13069.709 grad(E)=35.981 E(BOND)=3439.632 E(ANGL)=2673.681 | | E(DIHE)=1854.274 E(IMPR)=191.644 E(VDW )=662.290 E(ELEC)=-22005.041 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=102.355 | | 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)=-4108.117 E(kin)=8956.508 temperature=499.708 | | Etotal =-13064.625 grad(E)=36.121 E(BOND)=3434.387 E(ANGL)=2716.636 | | E(DIHE)=1853.388 E(IMPR)=198.688 E(VDW )=639.100 E(ELEC)=-22021.653 | | E(HARM)=0.000 E(CDIH)=22.985 E(NCS )=0.000 E(NOE )=91.844 | | 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)=28.210 E(kin)=75.866 temperature=4.233 | | Etotal =69.595 grad(E)=0.210 E(BOND)=67.585 E(ANGL)=48.700 | | E(DIHE)=7.768 E(IMPR)=4.967 E(VDW )=49.097 E(ELEC)=48.471 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=10.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4841.360 E(kin)=8903.539 temperature=496.753 | | Etotal =-13744.899 grad(E)=35.484 E(BOND)=3355.859 E(ANGL)=2612.762 | | E(DIHE)=1854.887 E(IMPR)=179.114 E(VDW )=960.559 E(ELEC)=-22819.728 | | E(HARM)=0.000 E(CDIH)=20.498 E(NCS )=0.000 E(NOE )=91.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=826.558 E(kin)=111.448 temperature=6.218 | | Etotal =778.240 grad(E)=0.919 E(BOND)=106.485 E(ANGL)=148.106 | | E(DIHE)=21.320 E(IMPR)=18.938 E(VDW )=524.526 E(ELEC)=1074.823 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=8.605 | | 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 777647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3832.986 E(kin)=8812.409 temperature=491.669 | | Etotal =-12645.394 grad(E)=36.625 E(BOND)=3574.600 E(ANGL)=2753.010 | | E(DIHE)=1855.805 E(IMPR)=202.419 E(VDW )=585.118 E(ELEC)=-21735.370 | | E(HARM)=0.000 E(CDIH)=18.373 E(NCS )=0.000 E(NOE )=100.652 | | 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)=-4028.471 E(kin)=8920.401 temperature=497.694 | | Etotal =-12948.872 grad(E)=36.173 E(BOND)=3418.771 E(ANGL)=2685.840 | | E(DIHE)=1852.178 E(IMPR)=192.769 E(VDW )=601.735 E(ELEC)=-21818.469 | | E(HARM)=0.000 E(CDIH)=19.455 E(NCS )=0.000 E(NOE )=98.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.491 E(kin)=59.925 temperature=3.343 | | Etotal =113.447 grad(E)=0.217 E(BOND)=65.517 E(ANGL)=36.479 | | E(DIHE)=9.887 E(IMPR)=6.396 E(VDW )=27.415 E(ELEC)=95.412 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4725.233 E(kin)=8905.948 temperature=496.888 | | Etotal =-13631.181 grad(E)=35.582 E(BOND)=3364.847 E(ANGL)=2623.202 | | E(DIHE)=1854.500 E(IMPR)=181.065 E(VDW )=909.299 E(ELEC)=-22676.691 | | E(HARM)=0.000 E(CDIH)=20.349 E(NCS )=0.000 E(NOE )=92.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=816.900 E(kin)=105.802 temperature=5.903 | | Etotal =773.670 grad(E)=0.888 E(BOND)=104.005 E(ANGL)=140.163 | | E(DIHE)=20.111 E(IMPR)=18.332 E(VDW )=501.694 E(ELEC)=1055.588 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=9.205 | | 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 771340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3932.584 E(kin)=8981.299 temperature=501.092 | | Etotal =-12913.882 grad(E)=36.265 E(BOND)=3470.331 E(ANGL)=2703.065 | | E(DIHE)=1807.184 E(IMPR)=184.154 E(VDW )=686.779 E(ELEC)=-21879.806 | | E(HARM)=0.000 E(CDIH)=19.109 E(NCS )=0.000 E(NOE )=95.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3856.582 E(kin)=8979.223 temperature=500.976 | | Etotal =-12835.804 grad(E)=36.372 E(BOND)=3434.656 E(ANGL)=2706.184 | | E(DIHE)=1839.550 E(IMPR)=189.509 E(VDW )=641.847 E(ELEC)=-21767.706 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=99.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.238 E(kin)=59.719 temperature=3.332 | | Etotal =87.439 grad(E)=0.231 E(BOND)=65.315 E(ANGL)=71.353 | | E(DIHE)=17.005 E(IMPR)=3.119 E(VDW )=27.652 E(ELEC)=66.329 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=12.281 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4616.651 E(kin)=8915.108 temperature=497.399 | | Etotal =-13531.759 grad(E)=35.681 E(BOND)=3373.573 E(ANGL)=2633.575 | | E(DIHE)=1852.632 E(IMPR)=182.120 E(VDW )=875.867 E(ELEC)=-22563.068 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=93.203 | | 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 400 steps ----------------------- | E(kin)+E(total)=816.683 E(kin)=104.057 temperature=5.806 | | Etotal =770.645 grad(E)=0.875 E(BOND)=102.622 E(ANGL)=136.307 | | E(DIHE)=20.359 E(IMPR)=17.409 E(VDW )=477.655 E(ELEC)=1032.427 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3942.864 E(kin)=9016.867 temperature=503.076 | | Etotal =-12959.730 grad(E)=35.553 E(BOND)=3436.758 E(ANGL)=2649.144 | | E(DIHE)=1816.586 E(IMPR)=200.982 E(VDW )=696.949 E(ELEC)=-21891.785 | | E(HARM)=0.000 E(CDIH)=34.190 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3952.031 E(kin)=8961.541 temperature=499.989 | | Etotal =-12913.571 grad(E)=36.179 E(BOND)=3413.593 E(ANGL)=2714.517 | | E(DIHE)=1814.970 E(IMPR)=192.089 E(VDW )=696.162 E(ELEC)=-21870.710 | | E(HARM)=0.000 E(CDIH)=24.810 E(NCS )=0.000 E(NOE )=100.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.483 E(kin)=50.642 temperature=2.825 | | Etotal =55.537 grad(E)=0.357 E(BOND)=56.363 E(ANGL)=53.814 | | E(DIHE)=12.595 E(IMPR)=8.797 E(VDW )=44.960 E(ELEC)=48.271 | | E(HARM)=0.000 E(CDIH)=8.086 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4542.805 E(kin)=8920.267 temperature=497.686 | | Etotal =-13463.071 grad(E)=35.736 E(BOND)=3378.020 E(ANGL)=2642.568 | | E(DIHE)=1848.447 E(IMPR)=183.228 E(VDW )=855.900 E(ELEC)=-22486.139 | | E(HARM)=0.000 E(CDIH)=20.836 E(NCS )=0.000 E(NOE )=94.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=797.830 E(kin)=100.612 temperature=5.613 | | Etotal =752.324 grad(E)=0.848 E(BOND)=99.359 E(ANGL)=132.227 | | E(DIHE)=22.938 E(IMPR)=16.965 E(VDW )=454.112 E(ELEC)=997.534 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=10.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3859.875 E(kin)=8912.543 temperature=497.255 | | Etotal =-12772.418 grad(E)=36.123 E(BOND)=3541.783 E(ANGL)=2636.680 | | E(DIHE)=1824.874 E(IMPR)=185.593 E(VDW )=649.695 E(ELEC)=-21736.417 | | E(HARM)=0.000 E(CDIH)=23.953 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3890.837 E(kin)=8950.453 temperature=499.371 | | Etotal =-12841.289 grad(E)=36.181 E(BOND)=3419.930 E(ANGL)=2720.298 | | E(DIHE)=1824.205 E(IMPR)=188.812 E(VDW )=646.235 E(ELEC)=-21770.505 | | E(HARM)=0.000 E(CDIH)=24.827 E(NCS )=0.000 E(NOE )=104.909 | | 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)=19.987 E(kin)=48.621 temperature=2.713 | | Etotal =52.172 grad(E)=0.315 E(BOND)=62.917 E(ANGL)=53.850 | | E(DIHE)=8.239 E(IMPR)=4.378 E(VDW )=66.743 E(ELEC)=84.865 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=9.025 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4477.608 E(kin)=8923.285 temperature=497.855 | | Etotal =-13400.893 grad(E)=35.781 E(BOND)=3382.211 E(ANGL)=2650.341 | | E(DIHE)=1846.023 E(IMPR)=183.786 E(VDW )=834.933 E(ELEC)=-22414.576 | | E(HARM)=0.000 E(CDIH)=21.235 E(NCS )=0.000 E(NOE )=95.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=781.777 E(kin)=97.102 temperature=5.418 | | Etotal =737.875 grad(E)=0.822 E(BOND)=97.154 E(ANGL)=128.722 | | E(DIHE)=23.092 E(IMPR)=16.241 E(VDW )=435.887 E(ELEC)=970.762 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=10.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3893.645 E(kin)=8982.384 temperature=501.152 | | Etotal =-12876.030 grad(E)=35.786 E(BOND)=3450.023 E(ANGL)=2682.161 | | E(DIHE)=1807.812 E(IMPR)=200.034 E(VDW )=780.080 E(ELEC)=-21903.162 | | E(HARM)=0.000 E(CDIH)=26.633 E(NCS )=0.000 E(NOE )=80.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3889.799 E(kin)=8967.301 temperature=500.311 | | Etotal =-12857.099 grad(E)=36.067 E(BOND)=3397.323 E(ANGL)=2734.580 | | E(DIHE)=1815.504 E(IMPR)=188.512 E(VDW )=727.972 E(ELEC)=-21848.313 | | E(HARM)=0.000 E(CDIH)=23.333 E(NCS )=0.000 E(NOE )=103.989 | | 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)=50.366 E(kin)=56.129 temperature=3.132 | | Etotal =68.935 grad(E)=0.199 E(BOND)=57.925 E(ANGL)=43.519 | | E(DIHE)=12.877 E(IMPR)=7.197 E(VDW )=37.395 E(ELEC)=73.644 | | E(HARM)=0.000 E(CDIH)=4.881 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4424.171 E(kin)=8927.287 temperature=498.078 | | Etotal =-13351.457 grad(E)=35.807 E(BOND)=3383.584 E(ANGL)=2657.999 | | E(DIHE)=1843.248 E(IMPR)=184.216 E(VDW )=825.210 E(ELEC)=-22363.097 | | E(HARM)=0.000 E(CDIH)=21.426 E(NCS )=0.000 E(NOE )=95.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=764.460 E(kin)=94.964 temperature=5.298 | | Etotal =720.995 grad(E)=0.790 E(BOND)=94.365 E(ANGL)=125.784 | | E(DIHE)=24.017 E(IMPR)=15.695 E(VDW )=416.891 E(ELEC)=940.054 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=11.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3964.163 E(kin)=9079.981 temperature=506.597 | | Etotal =-13044.144 grad(E)=35.505 E(BOND)=3365.969 E(ANGL)=2617.428 | | E(DIHE)=1842.851 E(IMPR)=199.094 E(VDW )=779.938 E(ELEC)=-21936.552 | | E(HARM)=0.000 E(CDIH)=14.064 E(NCS )=0.000 E(NOE )=73.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3933.089 E(kin)=8972.768 temperature=500.616 | | Etotal =-12905.858 grad(E)=35.960 E(BOND)=3386.160 E(ANGL)=2688.693 | | E(DIHE)=1827.402 E(IMPR)=196.700 E(VDW )=755.734 E(ELEC)=-21879.403 | | E(HARM)=0.000 E(CDIH)=22.750 E(NCS )=0.000 E(NOE )=96.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.734 E(kin)=53.714 temperature=2.997 | | Etotal =55.670 grad(E)=0.191 E(BOND)=61.612 E(ANGL)=54.770 | | E(DIHE)=12.229 E(IMPR)=5.238 E(VDW )=31.616 E(ELEC)=52.953 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=11.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4383.247 E(kin)=8931.077 temperature=498.290 | | Etotal =-13314.324 grad(E)=35.820 E(BOND)=3383.799 E(ANGL)=2660.557 | | E(DIHE)=1841.928 E(IMPR)=185.256 E(VDW )=819.420 E(ELEC)=-22322.790 | | E(HARM)=0.000 E(CDIH)=21.536 E(NCS )=0.000 E(NOE )=95.969 | | 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 600 steps ----------------------- | E(kin)+E(total)=744.433 E(kin)=93.087 temperature=5.194 | | Etotal =701.385 grad(E)=0.759 E(BOND)=92.085 E(ANGL)=121.759 | | E(DIHE)=23.672 E(IMPR)=15.492 E(VDW )=399.708 E(ELEC)=910.036 | | E(HARM)=0.000 E(CDIH)=5.880 E(NCS )=0.000 E(NOE )=11.110 | | 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 768544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3950.581 E(kin)=8861.390 temperature=494.401 | | Etotal =-12811.970 grad(E)=36.154 E(BOND)=3418.663 E(ANGL)=2684.477 | | E(DIHE)=1824.511 E(IMPR)=192.255 E(VDW )=752.229 E(ELEC)=-21807.043 | | E(HARM)=0.000 E(CDIH)=32.404 E(NCS )=0.000 E(NOE )=90.533 | | 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)=-3997.144 E(kin)=8956.336 temperature=499.699 | | Etotal =-12953.480 grad(E)=35.837 E(BOND)=3358.959 E(ANGL)=2668.688 | | E(DIHE)=1822.256 E(IMPR)=190.219 E(VDW )=717.654 E(ELEC)=-21828.300 | | E(HARM)=0.000 E(CDIH)=22.417 E(NCS )=0.000 E(NOE )=94.627 | | 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)=32.449 E(kin)=57.058 temperature=3.183 | | Etotal =67.090 grad(E)=0.279 E(BOND)=63.480 E(ANGL)=41.507 | | E(DIHE)=12.134 E(IMPR)=4.853 E(VDW )=28.916 E(ELEC)=74.828 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=11.642 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4353.547 E(kin)=8933.020 temperature=498.398 | | Etotal =-13286.567 grad(E)=35.821 E(BOND)=3381.888 E(ANGL)=2661.183 | | E(DIHE)=1840.415 E(IMPR)=185.638 E(VDW )=811.592 E(ELEC)=-22284.752 | | E(HARM)=0.000 E(CDIH)=21.604 E(NCS )=0.000 E(NOE )=95.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=722.646 E(kin)=91.073 temperature=5.081 | | Etotal =680.949 grad(E)=0.734 E(BOND)=90.449 E(ANGL)=117.567 | | E(DIHE)=23.581 E(IMPR)=15.003 E(VDW )=385.067 E(ELEC)=884.451 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=11.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3874.849 E(kin)=9064.844 temperature=505.753 | | Etotal =-12939.693 grad(E)=35.839 E(BOND)=3306.065 E(ANGL)=2663.445 | | E(DIHE)=1831.012 E(IMPR)=177.256 E(VDW )=789.897 E(ELEC)=-21831.856 | | E(HARM)=0.000 E(CDIH)=26.073 E(NCS )=0.000 E(NOE )=98.415 | | 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)=-3873.108 E(kin)=8956.978 temperature=499.735 | | Etotal =-12830.087 grad(E)=36.027 E(BOND)=3383.418 E(ANGL)=2686.344 | | E(DIHE)=1827.829 E(IMPR)=187.020 E(VDW )=805.009 E(ELEC)=-21839.313 | | E(HARM)=0.000 E(CDIH)=23.641 E(NCS )=0.000 E(NOE )=95.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.336 E(kin)=46.319 temperature=2.584 | | Etotal =44.732 grad(E)=0.169 E(BOND)=54.216 E(ANGL)=34.731 | | E(DIHE)=9.547 E(IMPR)=5.323 E(VDW )=31.875 E(ELEC)=47.518 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=12.432 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4319.230 E(kin)=8934.731 temperature=498.493 | | Etotal =-13253.961 grad(E)=35.836 E(BOND)=3381.998 E(ANGL)=2662.980 | | E(DIHE)=1839.516 E(IMPR)=185.737 E(VDW )=811.122 E(ELEC)=-22252.935 | | E(HARM)=0.000 E(CDIH)=21.750 E(NCS )=0.000 E(NOE )=95.873 | | 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 700 steps ----------------------- | E(kin)+E(total)=707.297 E(kin)=88.844 temperature=4.957 | | Etotal =666.734 grad(E)=0.710 E(BOND)=88.356 E(ANGL)=113.855 | | E(DIHE)=23.095 E(IMPR)=14.532 E(VDW )=371.162 E(ELEC)=860.058 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=11.253 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3833.706 E(kin)=8879.352 temperature=495.404 | | Etotal =-12713.057 grad(E)=36.146 E(BOND)=3460.947 E(ANGL)=2687.018 | | E(DIHE)=1813.012 E(IMPR)=190.181 E(VDW )=695.276 E(ELEC)=-21695.760 | | E(HARM)=0.000 E(CDIH)=30.314 E(NCS )=0.000 E(NOE )=105.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3905.880 E(kin)=8953.004 temperature=499.513 | | Etotal =-12858.884 grad(E)=35.955 E(BOND)=3379.883 E(ANGL)=2672.302 | | E(DIHE)=1826.988 E(IMPR)=179.554 E(VDW )=716.340 E(ELEC)=-21756.993 | | E(HARM)=0.000 E(CDIH)=21.513 E(NCS )=0.000 E(NOE )=101.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.772 E(kin)=80.206 temperature=4.475 | | Etotal =93.111 grad(E)=0.155 E(BOND)=64.133 E(ANGL)=40.547 | | E(DIHE)=10.004 E(IMPR)=6.436 E(VDW )=40.881 E(ELEC)=67.865 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=8.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4291.673 E(kin)=8935.949 temperature=498.561 | | Etotal =-13227.623 grad(E)=35.844 E(BOND)=3381.857 E(ANGL)=2663.601 | | E(DIHE)=1838.680 E(IMPR)=185.325 E(VDW )=804.803 E(ELEC)=-22219.872 | | E(HARM)=0.000 E(CDIH)=21.734 E(NCS )=0.000 E(NOE )=96.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=691.188 E(kin)=88.412 temperature=4.933 | | Etotal =652.065 grad(E)=0.688 E(BOND)=86.953 E(ANGL)=110.515 | | E(DIHE)=22.677 E(IMPR)=14.221 E(VDW )=359.510 E(ELEC)=840.237 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=11.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3896.927 E(kin)=9018.341 temperature=503.158 | | Etotal =-12915.268 grad(E)=35.610 E(BOND)=3292.600 E(ANGL)=2689.954 | | E(DIHE)=1822.221 E(IMPR)=181.312 E(VDW )=657.430 E(ELEC)=-21647.700 | | E(HARM)=0.000 E(CDIH)=12.899 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)=-3806.348 E(kin)=8972.028 temperature=500.574 | | Etotal =-12778.376 grad(E)=36.038 E(BOND)=3377.805 E(ANGL)=2700.921 | | E(DIHE)=1828.644 E(IMPR)=185.160 E(VDW )=731.754 E(ELEC)=-21719.519 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=97.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.855 E(kin)=58.567 temperature=3.268 | | Etotal =68.171 grad(E)=0.195 E(BOND)=66.550 E(ANGL)=35.089 | | E(DIHE)=8.915 E(IMPR)=7.893 E(VDW )=26.191 E(ELEC)=50.699 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=10.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4261.340 E(kin)=8938.204 temperature=498.687 | | Etotal =-13199.545 grad(E)=35.856 E(BOND)=3381.603 E(ANGL)=2665.934 | | E(DIHE)=1838.053 E(IMPR)=185.314 E(VDW )=800.237 E(ELEC)=-22188.600 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=96.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=679.511 E(kin)=87.285 temperature=4.870 | | Etotal =640.882 grad(E)=0.670 E(BOND)=85.826 E(ANGL)=107.745 | | E(DIHE)=22.203 E(IMPR)=13.910 E(VDW )=348.604 E(ELEC)=822.619 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=11.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3858.732 E(kin)=8907.802 temperature=496.991 | | Etotal =-12766.534 grad(E)=36.206 E(BOND)=3388.438 E(ANGL)=2712.389 | | E(DIHE)=1819.989 E(IMPR)=184.144 E(VDW )=787.393 E(ELEC)=-21785.008 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=108.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3873.592 E(kin)=8956.128 temperature=499.687 | | Etotal =-12829.720 grad(E)=35.947 E(BOND)=3372.408 E(ANGL)=2691.185 | | E(DIHE)=1818.809 E(IMPR)=189.398 E(VDW )=721.644 E(ELEC)=-21739.170 | | E(HARM)=0.000 E(CDIH)=21.750 E(NCS )=0.000 E(NOE )=94.256 | | 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)=27.979 E(kin)=61.767 temperature=3.446 | | Etotal =62.206 grad(E)=0.197 E(BOND)=61.307 E(ANGL)=51.838 | | E(DIHE)=12.306 E(IMPR)=6.392 E(VDW )=53.719 E(ELEC)=68.765 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=9.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4238.532 E(kin)=8939.259 temperature=498.746 | | Etotal =-13177.790 grad(E)=35.861 E(BOND)=3381.062 E(ANGL)=2667.419 | | E(DIHE)=1836.921 E(IMPR)=185.555 E(VDW )=795.614 E(ELEC)=-22162.163 | | E(HARM)=0.000 E(CDIH)=21.599 E(NCS )=0.000 E(NOE )=96.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=665.541 E(kin)=86.097 temperature=4.804 | | Etotal =627.988 grad(E)=0.652 E(BOND)=84.608 E(ANGL)=105.448 | | E(DIHE)=22.212 E(IMPR)=13.617 E(VDW )=338.951 E(ELEC)=805.206 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=11.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3888.338 E(kin)=8948.651 temperature=499.270 | | Etotal =-12836.989 grad(E)=35.900 E(BOND)=3312.592 E(ANGL)=2764.589 | | E(DIHE)=1848.926 E(IMPR)=187.041 E(VDW )=725.990 E(ELEC)=-21813.622 | | E(HARM)=0.000 E(CDIH)=26.336 E(NCS )=0.000 E(NOE )=111.159 | | 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)=-3880.836 E(kin)=8965.629 temperature=500.217 | | Etotal =-12846.465 grad(E)=36.004 E(BOND)=3379.601 E(ANGL)=2707.144 | | E(DIHE)=1840.045 E(IMPR)=184.161 E(VDW )=779.597 E(ELEC)=-21860.603 | | E(HARM)=0.000 E(CDIH)=25.151 E(NCS )=0.000 E(NOE )=98.438 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.786 E(kin)=43.436 temperature=2.423 | | Etotal =43.405 grad(E)=0.163 E(BOND)=49.929 E(ANGL)=35.711 | | E(DIHE)=8.359 E(IMPR)=4.734 E(VDW )=15.035 E(ELEC)=46.486 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4218.660 E(kin)=8940.724 temperature=498.828 | | Etotal =-13159.383 grad(E)=35.869 E(BOND)=3380.981 E(ANGL)=2669.626 | | E(DIHE)=1837.095 E(IMPR)=185.477 E(VDW )=794.724 E(ELEC)=-22145.410 | | E(HARM)=0.000 E(CDIH)=21.796 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 900 steps ----------------------- | E(kin)+E(total)=651.975 E(kin)=84.512 temperature=4.715 | | Etotal =615.081 grad(E)=0.636 E(BOND)=83.063 E(ANGL)=103.224 | | E(DIHE)=21.688 E(IMPR)=13.285 E(VDW )=329.441 E(ELEC)=785.639 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3818.288 E(kin)=8975.181 temperature=500.750 | | Etotal =-12793.469 grad(E)=35.751 E(BOND)=3326.866 E(ANGL)=2743.166 | | E(DIHE)=1825.042 E(IMPR)=178.053 E(VDW )=705.294 E(ELEC)=-21701.945 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=107.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3838.076 E(kin)=8953.625 temperature=499.548 | | Etotal =-12791.701 grad(E)=36.045 E(BOND)=3365.933 E(ANGL)=2706.867 | | E(DIHE)=1840.370 E(IMPR)=192.228 E(VDW )=684.260 E(ELEC)=-21701.598 | | E(HARM)=0.000 E(CDIH)=19.261 E(NCS )=0.000 E(NOE )=100.977 | | 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)=22.431 E(kin)=39.917 temperature=2.227 | | Etotal =43.604 grad(E)=0.237 E(BOND)=51.015 E(ANGL)=46.158 | | E(DIHE)=16.563 E(IMPR)=7.421 E(VDW )=41.821 E(ELEC)=78.415 | | E(HARM)=0.000 E(CDIH)=5.304 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4198.629 E(kin)=8941.403 temperature=498.866 | | Etotal =-13140.032 grad(E)=35.878 E(BOND)=3380.189 E(ANGL)=2671.586 | | E(DIHE)=1837.267 E(IMPR)=185.833 E(VDW )=788.910 E(ELEC)=-22122.051 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=96.571 | | 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 950 steps ----------------------- | E(kin)+E(total)=640.272 E(kin)=82.816 temperature=4.621 | | Etotal =604.362 grad(E)=0.622 E(BOND)=81.759 E(ANGL)=101.369 | | E(DIHE)=21.461 E(IMPR)=13.129 E(VDW )=321.745 E(ELEC)=771.290 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=10.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3832.851 E(kin)=9053.771 temperature=505.135 | | Etotal =-12886.622 grad(E)=35.450 E(BOND)=3308.007 E(ANGL)=2637.037 | | E(DIHE)=1824.464 E(IMPR)=192.102 E(VDW )=729.751 E(ELEC)=-21709.442 | | E(HARM)=0.000 E(CDIH)=26.132 E(NCS )=0.000 E(NOE )=105.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3832.737 E(kin)=8964.575 temperature=500.159 | | Etotal =-12797.312 grad(E)=36.039 E(BOND)=3381.819 E(ANGL)=2697.794 | | E(DIHE)=1833.926 E(IMPR)=189.809 E(VDW )=667.155 E(ELEC)=-21682.450 | | E(HARM)=0.000 E(CDIH)=18.815 E(NCS )=0.000 E(NOE )=95.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.000 E(kin)=57.952 temperature=3.233 | | Etotal =66.759 grad(E)=0.349 E(BOND)=55.328 E(ANGL)=45.203 | | E(DIHE)=6.524 E(IMPR)=6.141 E(VDW )=62.106 E(ELEC)=69.030 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=10.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4180.334 E(kin)=8942.561 temperature=498.930 | | Etotal =-13122.896 grad(E)=35.886 E(BOND)=3380.271 E(ANGL)=2672.896 | | E(DIHE)=1837.100 E(IMPR)=186.031 E(VDW )=782.823 E(ELEC)=-22100.071 | | E(HARM)=0.000 E(CDIH)=21.520 E(NCS )=0.000 E(NOE )=96.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=629.186 E(kin)=81.909 temperature=4.570 | | Etotal =593.964 grad(E)=0.612 E(BOND)=80.645 E(ANGL)=99.482 | | E(DIHE)=20.981 E(IMPR)=12.899 E(VDW )=315.025 E(ELEC)=757.998 | | E(HARM)=0.000 E(CDIH)=6.006 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 774597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3892.170 E(kin)=8953.176 temperature=499.523 | | Etotal =-12845.346 grad(E)=35.725 E(BOND)=3283.431 E(ANGL)=2721.662 | | E(DIHE)=1844.096 E(IMPR)=201.377 E(VDW )=702.182 E(ELEC)=-21719.272 | | E(HARM)=0.000 E(CDIH)=17.413 E(NCS )=0.000 E(NOE )=103.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3845.898 E(kin)=8967.473 temperature=500.320 | | Etotal =-12813.371 grad(E)=36.023 E(BOND)=3364.959 E(ANGL)=2725.217 | | E(DIHE)=1831.984 E(IMPR)=200.786 E(VDW )=659.880 E(ELEC)=-21720.961 | | E(HARM)=0.000 E(CDIH)=21.222 E(NCS )=0.000 E(NOE )=103.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.554 E(kin)=48.184 temperature=2.688 | | Etotal =62.299 grad(E)=0.330 E(BOND)=45.457 E(ANGL)=48.183 | | E(DIHE)=8.094 E(IMPR)=6.674 E(VDW )=44.278 E(ELEC)=47.003 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=9.893 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4164.409 E(kin)=8943.748 temperature=498.996 | | Etotal =-13108.156 grad(E)=35.893 E(BOND)=3379.542 E(ANGL)=2675.388 | | E(DIHE)=1836.856 E(IMPR)=186.734 E(VDW )=776.968 E(ELEC)=-22082.018 | | E(HARM)=0.000 E(CDIH)=21.506 E(NCS )=0.000 E(NOE )=96.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=618.193 E(kin)=80.797 temperature=4.508 | | Etotal =583.543 grad(E)=0.603 E(BOND)=79.391 E(ANGL)=98.286 | | E(DIHE)=20.581 E(IMPR)=13.056 E(VDW )=308.697 E(ELEC)=744.194 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=10.877 | | 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 774190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3871.387 E(kin)=8980.617 temperature=501.053 | | Etotal =-12852.003 grad(E)=35.805 E(BOND)=3313.127 E(ANGL)=2656.071 | | E(DIHE)=1855.209 E(IMPR)=180.632 E(VDW )=692.270 E(ELEC)=-21663.079 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=100.506 | | 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)=-3864.078 E(kin)=8960.442 temperature=499.928 | | Etotal =-12824.520 grad(E)=35.961 E(BOND)=3355.372 E(ANGL)=2711.893 | | E(DIHE)=1857.831 E(IMPR)=187.946 E(VDW )=712.977 E(ELEC)=-21761.061 | | E(HARM)=0.000 E(CDIH)=19.936 E(NCS )=0.000 E(NOE )=90.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.810 E(kin)=43.273 temperature=2.414 | | Etotal =45.223 grad(E)=0.206 E(BOND)=51.842 E(ANGL)=40.245 | | E(DIHE)=8.584 E(IMPR)=7.756 E(VDW )=15.951 E(ELEC)=46.894 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=10.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4150.757 E(kin)=8944.506 temperature=499.039 | | Etotal =-13095.264 grad(E)=35.896 E(BOND)=3378.443 E(ANGL)=2677.047 | | E(DIHE)=1837.810 E(IMPR)=186.789 E(VDW )=774.060 E(ELEC)=-22067.429 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=96.582 | | 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 1100 steps ----------------------- | E(kin)+E(total)=607.226 E(kin)=79.553 temperature=4.438 | | Etotal =573.261 grad(E)=0.591 E(BOND)=78.510 E(ANGL)=96.709 | | E(DIHE)=20.658 E(IMPR)=12.865 E(VDW )=301.913 E(ELEC)=730.219 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=10.923 | | 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 773779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3821.025 E(kin)=8989.806 temperature=501.566 | | Etotal =-12810.832 grad(E)=35.448 E(BOND)=3298.727 E(ANGL)=2629.638 | | E(DIHE)=1833.410 E(IMPR)=200.177 E(VDW )=732.420 E(ELEC)=-21626.827 | | E(HARM)=0.000 E(CDIH)=22.703 E(NCS )=0.000 E(NOE )=98.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3884.808 E(kin)=8954.464 temperature=499.594 | | Etotal =-12839.272 grad(E)=35.934 E(BOND)=3342.802 E(ANGL)=2664.571 | | E(DIHE)=1848.558 E(IMPR)=187.758 E(VDW )=640.180 E(ELEC)=-21639.551 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=95.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.050 E(kin)=51.276 temperature=2.861 | | Etotal =63.907 grad(E)=0.230 E(BOND)=53.418 E(ANGL)=31.275 | | E(DIHE)=7.524 E(IMPR)=12.125 E(VDW )=35.126 E(ELEC)=40.677 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=11.895 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-4139.194 E(kin)=8944.939 temperature=499.063 | | Etotal =-13084.134 grad(E)=35.898 E(BOND)=3376.893 E(ANGL)=2676.505 | | E(DIHE)=1838.277 E(IMPR)=186.831 E(VDW )=768.239 E(ELEC)=-22048.826 | | E(HARM)=0.000 E(CDIH)=21.414 E(NCS )=0.000 E(NOE )=96.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=596.390 E(kin)=78.562 temperature=4.383 | | Etotal =563.243 grad(E)=0.580 E(BOND)=77.928 E(ANGL)=94.841 | | E(DIHE)=20.383 E(IMPR)=12.835 E(VDW )=296.627 E(ELEC)=719.529 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=10.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3870.819 E(kin)=8977.279 temperature=500.867 | | Etotal =-12848.098 grad(E)=35.726 E(BOND)=3317.312 E(ANGL)=2688.820 | | E(DIHE)=1841.574 E(IMPR)=196.879 E(VDW )=790.890 E(ELEC)=-21795.923 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=98.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3826.985 E(kin)=8968.802 temperature=500.394 | | Etotal =-12795.787 grad(E)=35.961 E(BOND)=3359.557 E(ANGL)=2715.128 | | E(DIHE)=1827.472 E(IMPR)=202.448 E(VDW )=752.028 E(ELEC)=-21769.283 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=97.438 | | 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 50 steps ----------------------- | E(kin)+E(total)=44.734 E(kin)=59.935 temperature=3.344 | | Etotal =74.412 grad(E)=0.360 E(BOND)=64.933 E(ANGL)=47.675 | | E(DIHE)=10.491 E(IMPR)=5.689 E(VDW )=13.689 E(ELEC)=55.801 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4126.186 E(kin)=8945.934 temperature=499.118 | | Etotal =-13072.119 grad(E)=35.900 E(BOND)=3376.171 E(ANGL)=2678.114 | | E(DIHE)=1837.827 E(IMPR)=187.482 E(VDW )=767.563 E(ELEC)=-22037.178 | | E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=96.571 | | 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 1200 steps ----------------------- | E(kin)+E(total)=587.228 E(kin)=78.021 temperature=4.353 | | Etotal =554.594 grad(E)=0.572 E(BOND)=77.508 E(ANGL)=93.672 | | E(DIHE)=20.184 E(IMPR)=12.998 E(VDW )=290.413 E(ELEC)=706.683 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=10.823 | | 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 773893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3983.664 E(kin)=8896.865 temperature=496.381 | | Etotal =-12880.529 grad(E)=36.108 E(BOND)=3327.229 E(ANGL)=2705.342 | | E(DIHE)=1830.617 E(IMPR)=189.624 E(VDW )=710.534 E(ELEC)=-21756.382 | | E(HARM)=0.000 E(CDIH)=9.438 E(NCS )=0.000 E(NOE )=103.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3874.684 E(kin)=8976.644 temperature=500.832 | | Etotal =-12851.328 grad(E)=35.839 E(BOND)=3338.899 E(ANGL)=2702.889 | | E(DIHE)=1833.995 E(IMPR)=188.934 E(VDW )=769.410 E(ELEC)=-21799.939 | | E(HARM)=0.000 E(CDIH)=17.742 E(NCS )=0.000 E(NOE )=96.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.663 E(kin)=72.113 temperature=4.023 | | Etotal =105.166 grad(E)=0.450 E(BOND)=70.511 E(ANGL)=47.309 | | E(DIHE)=16.050 E(IMPR)=4.755 E(VDW )=25.439 E(ELEC)=60.157 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=8.813 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4116.126 E(kin)=8947.162 temperature=499.187 | | Etotal =-13063.288 grad(E)=35.898 E(BOND)=3374.680 E(ANGL)=2679.105 | | E(DIHE)=1837.674 E(IMPR)=187.540 E(VDW )=767.637 E(ELEC)=-22027.689 | | E(HARM)=0.000 E(CDIH)=21.187 E(NCS )=0.000 E(NOE )=96.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=577.633 E(kin)=78.025 temperature=4.353 | | Etotal =545.515 grad(E)=0.568 E(BOND)=77.585 E(ANGL)=92.393 | | E(DIHE)=20.049 E(IMPR)=12.774 E(VDW )=284.591 E(ELEC)=694.068 | | E(HARM)=0.000 E(CDIH)=5.956 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 773473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3731.983 E(kin)=8966.490 temperature=500.265 | | Etotal =-12698.473 grad(E)=36.137 E(BOND)=3290.715 E(ANGL)=2830.507 | | E(DIHE)=1808.797 E(IMPR)=197.403 E(VDW )=608.637 E(ELEC)=-21534.839 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=89.549 | | 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)=-3801.266 E(kin)=8932.528 temperature=498.370 | | Etotal =-12733.794 grad(E)=35.891 E(BOND)=3335.444 E(ANGL)=2705.005 | | E(DIHE)=1821.786 E(IMPR)=186.816 E(VDW )=653.352 E(ELEC)=-21553.347 | | E(HARM)=0.000 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=100.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.166 E(kin)=64.223 temperature=3.583 | | Etotal =91.268 grad(E)=0.380 E(BOND)=60.926 E(ANGL)=61.971 | | E(DIHE)=8.937 E(IMPR)=6.167 E(VDW )=47.063 E(ELEC)=95.803 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4104.016 E(kin)=8946.599 temperature=499.156 | | Etotal =-13050.615 grad(E)=35.898 E(BOND)=3373.171 E(ANGL)=2680.101 | | E(DIHE)=1837.063 E(IMPR)=187.512 E(VDW )=763.242 E(ELEC)=-22009.445 | | E(HARM)=0.000 E(CDIH)=21.005 E(NCS )=0.000 E(NOE )=96.736 | | 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 1300 steps ----------------------- | E(kin)+E(total)=569.924 E(kin)=77.591 temperature=4.329 | | Etotal =538.958 grad(E)=0.562 E(BOND)=77.379 E(ANGL)=91.546 | | E(DIHE)=19.973 E(IMPR)=12.585 E(VDW )=280.081 E(ELEC)=686.933 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=10.742 | | 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 773002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3652.023 E(kin)=8956.147 temperature=499.688 | | Etotal =-12608.170 grad(E)=36.209 E(BOND)=3347.964 E(ANGL)=2743.098 | | E(DIHE)=1845.359 E(IMPR)=200.078 E(VDW )=625.355 E(ELEC)=-21484.386 | | E(HARM)=0.000 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=96.594 | | 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)=-3746.662 E(kin)=8952.895 temperature=499.507 | | Etotal =-12699.557 grad(E)=35.929 E(BOND)=3341.394 E(ANGL)=2742.669 | | E(DIHE)=1817.020 E(IMPR)=208.671 E(VDW )=595.050 E(ELEC)=-21522.074 | | E(HARM)=0.000 E(CDIH)=19.423 E(NCS )=0.000 E(NOE )=98.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.319 E(kin)=80.243 temperature=4.477 | | Etotal =112.454 grad(E)=0.303 E(BOND)=45.476 E(ANGL)=55.104 | | E(DIHE)=11.189 E(IMPR)=4.376 E(VDW )=35.004 E(ELEC)=57.627 | | E(HARM)=0.000 E(CDIH)=3.909 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 1350 steps ----------------------------- | E(kin)+E(total)=-4090.780 E(kin)=8946.832 temperature=499.169 | | Etotal =-13037.613 grad(E)=35.899 E(BOND)=3371.994 E(ANGL)=2682.419 | | E(DIHE)=1836.320 E(IMPR)=188.296 E(VDW )=757.012 E(ELEC)=-21991.394 | | E(HARM)=0.000 E(CDIH)=20.947 E(NCS )=0.000 E(NOE )=96.794 | | 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 1350 steps ----------------------- | E(kin)+E(total)=563.550 E(kin)=77.700 temperature=4.335 | | Etotal =533.462 grad(E)=0.555 E(BOND)=76.671 E(ANGL)=91.227 | | E(DIHE)=20.077 E(IMPR)=13.008 E(VDW )=276.756 E(ELEC)=680.437 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=10.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3782.840 E(kin)=8926.247 temperature=498.020 | | Etotal =-12709.087 grad(E)=36.102 E(BOND)=3335.485 E(ANGL)=2711.518 | | E(DIHE)=1824.227 E(IMPR)=211.573 E(VDW )=658.772 E(ELEC)=-21565.517 | | E(HARM)=0.000 E(CDIH)=25.372 E(NCS )=0.000 E(NOE )=89.482 | | 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)=-3699.401 E(kin)=8976.281 temperature=500.812 | | Etotal =-12675.682 grad(E)=35.938 E(BOND)=3353.085 E(ANGL)=2716.361 | | E(DIHE)=1822.837 E(IMPR)=199.105 E(VDW )=632.689 E(ELEC)=-21513.315 | | E(HARM)=0.000 E(CDIH)=19.295 E(NCS )=0.000 E(NOE )=94.261 | | 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)=44.515 E(kin)=52.879 temperature=2.950 | | Etotal =69.690 grad(E)=0.194 E(BOND)=44.364 E(ANGL)=40.623 | | E(DIHE)=10.054 E(IMPR)=7.354 E(VDW )=19.191 E(ELEC)=61.954 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=7.386 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-4076.802 E(kin)=8947.884 temperature=499.227 | | Etotal =-13024.687 grad(E)=35.900 E(BOND)=3371.319 E(ANGL)=2683.631 | | E(DIHE)=1835.839 E(IMPR)=188.682 E(VDW )=752.572 E(ELEC)=-21974.320 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=96.703 | | 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 1400 steps ----------------------- | E(kin)+E(total)=558.204 E(kin)=77.145 temperature=4.304 | | Etotal =528.302 grad(E)=0.546 E(BOND)=75.836 E(ANGL)=90.132 | | E(DIHE)=19.964 E(IMPR)=13.004 E(VDW )=272.771 E(ELEC)=674.142 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=10.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3763.194 E(kin)=8969.882 temperature=500.455 | | Etotal =-12733.076 grad(E)=36.088 E(BOND)=3413.966 E(ANGL)=2644.432 | | E(DIHE)=1809.362 E(IMPR)=199.355 E(VDW )=732.841 E(ELEC)=-21634.345 | | E(HARM)=0.000 E(CDIH)=22.881 E(NCS )=0.000 E(NOE )=78.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3769.139 E(kin)=8959.874 temperature=499.896 | | Etotal =-12729.012 grad(E)=35.923 E(BOND)=3335.103 E(ANGL)=2718.295 | | E(DIHE)=1807.081 E(IMPR)=204.038 E(VDW )=676.640 E(ELEC)=-21579.786 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=89.279 | | 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)=23.181 E(kin)=47.694 temperature=2.661 | | Etotal =48.821 grad(E)=0.179 E(BOND)=54.009 E(ANGL)=36.246 | | E(DIHE)=8.110 E(IMPR)=5.514 E(VDW )=31.981 E(ELEC)=49.012 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=9.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4066.193 E(kin)=8948.298 temperature=499.250 | | Etotal =-13014.491 grad(E)=35.901 E(BOND)=3370.070 E(ANGL)=2684.826 | | E(DIHE)=1834.847 E(IMPR)=189.211 E(VDW )=749.954 E(ELEC)=-21960.715 | | E(HARM)=0.000 E(CDIH)=20.869 E(NCS )=0.000 E(NOE )=96.447 | | 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 1450 steps ----------------------- | E(kin)+E(total)=551.378 E(kin)=76.351 temperature=4.260 | | Etotal =521.988 grad(E)=0.538 E(BOND)=75.478 E(ANGL)=89.045 | | E(DIHE)=20.363 E(IMPR)=13.122 E(VDW )=268.450 E(ELEC)=666.379 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3812.276 E(kin)=8936.870 temperature=498.613 | | Etotal =-12749.146 grad(E)=35.546 E(BOND)=3291.527 E(ANGL)=2735.387 | | E(DIHE)=1793.168 E(IMPR)=193.659 E(VDW )=712.779 E(ELEC)=-21598.169 | | E(HARM)=0.000 E(CDIH)=24.945 E(NCS )=0.000 E(NOE )=97.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3834.314 E(kin)=8966.439 temperature=500.262 | | Etotal =-12800.753 grad(E)=35.852 E(BOND)=3339.198 E(ANGL)=2696.050 | | E(DIHE)=1806.983 E(IMPR)=193.890 E(VDW )=760.095 E(ELEC)=-21718.273 | | E(HARM)=0.000 E(CDIH)=24.527 E(NCS )=0.000 E(NOE )=96.776 | | 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)=44.877 E(kin)=60.065 temperature=3.351 | | Etotal =70.134 grad(E)=0.338 E(BOND)=53.274 E(ANGL)=43.023 | | E(DIHE)=8.316 E(IMPR)=4.375 E(VDW )=25.221 E(ELEC)=48.580 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4058.464 E(kin)=8948.902 temperature=499.284 | | Etotal =-13007.366 grad(E)=35.899 E(BOND)=3369.041 E(ANGL)=2685.200 | | E(DIHE)=1833.918 E(IMPR)=189.367 E(VDW )=750.292 E(ELEC)=-21952.634 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=96.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=543.768 E(kin)=75.934 temperature=4.237 | | Etotal =514.806 grad(E)=0.532 E(BOND)=75.049 E(ANGL)=87.923 | | E(DIHE)=20.691 E(IMPR)=12.953 E(VDW )=263.985 E(ELEC)=656.682 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=10.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3708.072 E(kin)=9074.023 temperature=506.265 | | Etotal =-12782.095 grad(E)=35.568 E(BOND)=3359.671 E(ANGL)=2633.097 | | E(DIHE)=1792.724 E(IMPR)=181.316 E(VDW )=625.138 E(ELEC)=-21485.536 | | E(HARM)=0.000 E(CDIH)=14.477 E(NCS )=0.000 E(NOE )=97.019 | | 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)=-3692.966 E(kin)=8951.978 temperature=499.456 | | Etotal =-12644.944 grad(E)=36.029 E(BOND)=3349.812 E(ANGL)=2695.377 | | E(DIHE)=1800.088 E(IMPR)=200.959 E(VDW )=671.654 E(ELEC)=-21476.849 | | E(HARM)=0.000 E(CDIH)=22.462 E(NCS )=0.000 E(NOE )=91.552 | | 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)=32.572 E(kin)=65.868 temperature=3.675 | | Etotal =60.869 grad(E)=0.351 E(BOND)=51.305 E(ANGL)=39.753 | | E(DIHE)=6.286 E(IMPR)=10.718 E(VDW )=23.471 E(ELEC)=32.707 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4046.674 E(kin)=8949.002 temperature=499.290 | | Etotal =-12995.675 grad(E)=35.903 E(BOND)=3368.421 E(ANGL)=2685.529 | | E(DIHE)=1832.827 E(IMPR)=189.741 E(VDW )=747.755 E(ELEC)=-21937.286 | | E(HARM)=0.000 E(CDIH)=21.038 E(NCS )=0.000 E(NOE )=96.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=538.841 E(kin)=75.632 temperature=4.220 | | Etotal =510.584 grad(E)=0.528 E(BOND)=74.479 E(ANGL)=86.806 | | E(DIHE)=21.244 E(IMPR)=13.049 E(VDW )=260.098 E(ELEC)=651.477 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=10.471 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3786.443 E(kin)=9046.475 temperature=504.728 | | Etotal =-12832.918 grad(E)=35.444 E(BOND)=3360.090 E(ANGL)=2602.578 | | E(DIHE)=1818.290 E(IMPR)=201.400 E(VDW )=530.056 E(ELEC)=-21462.261 | | E(HARM)=0.000 E(CDIH)=19.945 E(NCS )=0.000 E(NOE )=96.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.527 E(kin)=8970.918 temperature=500.512 | | Etotal =-12690.445 grad(E)=35.924 E(BOND)=3330.940 E(ANGL)=2675.269 | | E(DIHE)=1810.798 E(IMPR)=191.132 E(VDW )=583.721 E(ELEC)=-21399.949 | | E(HARM)=0.000 E(CDIH)=19.431 E(NCS )=0.000 E(NOE )=98.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.621 E(kin)=64.213 temperature=3.583 | | Etotal =75.602 grad(E)=0.406 E(BOND)=54.191 E(ANGL)=49.055 | | E(DIHE)=11.330 E(IMPR)=7.746 E(VDW )=59.978 E(ELEC)=48.331 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=6.254 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4036.450 E(kin)=8949.686 temperature=499.328 | | Etotal =-12986.137 grad(E)=35.904 E(BOND)=3367.249 E(ANGL)=2685.208 | | E(DIHE)=1832.139 E(IMPR)=189.785 E(VDW )=742.629 E(ELEC)=-21920.494 | | E(HARM)=0.000 E(CDIH)=20.988 E(NCS )=0.000 E(NOE )=96.360 | | 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 1600 steps ----------------------- | E(kin)+E(total)=533.428 E(kin)=75.398 temperature=4.207 | | Etotal =505.517 grad(E)=0.524 E(BOND)=74.217 E(ANGL)=85.896 | | E(DIHE)=21.352 E(IMPR)=12.919 E(VDW )=257.806 E(ELEC)=648.053 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3673.528 E(kin)=8950.067 temperature=499.349 | | Etotal =-12623.596 grad(E)=35.894 E(BOND)=3407.433 E(ANGL)=2706.507 | | E(DIHE)=1830.840 E(IMPR)=182.137 E(VDW )=560.939 E(ELEC)=-21425.909 | | E(HARM)=0.000 E(CDIH)=19.283 E(NCS )=0.000 E(NOE )=95.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.018 E(kin)=8946.422 temperature=499.146 | | Etotal =-12683.441 grad(E)=35.892 E(BOND)=3339.623 E(ANGL)=2689.487 | | E(DIHE)=1836.913 E(IMPR)=185.697 E(VDW )=580.303 E(ELEC)=-21425.389 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=91.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.502 E(kin)=54.718 temperature=3.053 | | Etotal =71.964 grad(E)=0.362 E(BOND)=57.810 E(ANGL)=53.119 | | E(DIHE)=10.846 E(IMPR)=9.758 E(VDW )=23.254 E(ELEC)=52.264 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=4.528 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-4027.377 E(kin)=8949.588 temperature=499.322 | | Etotal =-12976.964 grad(E)=35.904 E(BOND)=3366.412 E(ANGL)=2685.338 | | E(DIHE)=1832.283 E(IMPR)=189.661 E(VDW )=737.710 E(ELEC)=-21905.491 | | E(HARM)=0.000 E(CDIH)=20.899 E(NCS )=0.000 E(NOE )=96.224 | | 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 1650 steps ----------------------- | E(kin)+E(total)=527.840 E(kin)=74.857 temperature=4.176 | | Etotal =500.653 grad(E)=0.520 E(BOND)=73.925 E(ANGL)=85.092 | | E(DIHE)=21.127 E(IMPR)=12.853 E(VDW )=255.422 E(ELEC)=643.842 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=10.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3690.447 E(kin)=8898.965 temperature=496.498 | | Etotal =-12589.412 grad(E)=36.245 E(BOND)=3366.471 E(ANGL)=2761.406 | | E(DIHE)=1826.747 E(IMPR)=178.323 E(VDW )=604.323 E(ELEC)=-21433.365 | | E(HARM)=0.000 E(CDIH)=17.482 E(NCS )=0.000 E(NOE )=89.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3678.288 E(kin)=8964.824 temperature=500.172 | | Etotal =-12643.112 grad(E)=35.931 E(BOND)=3333.502 E(ANGL)=2685.809 | | E(DIHE)=1841.849 E(IMPR)=185.238 E(VDW )=627.381 E(ELEC)=-21425.157 | | E(HARM)=0.000 E(CDIH)=19.876 E(NCS )=0.000 E(NOE )=88.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.193 E(kin)=50.432 temperature=2.814 | | Etotal =53.138 grad(E)=0.343 E(BOND)=52.724 E(ANGL)=41.009 | | E(DIHE)=6.449 E(IMPR)=6.488 E(VDW )=19.160 E(ELEC)=39.127 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=12.782 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-4017.109 E(kin)=8950.036 temperature=499.347 | | Etotal =-12967.145 grad(E)=35.905 E(BOND)=3365.444 E(ANGL)=2685.351 | | E(DIHE)=1832.565 E(IMPR)=189.531 E(VDW )=734.465 E(ELEC)=-21891.363 | | E(HARM)=0.000 E(CDIH)=20.868 E(NCS )=0.000 E(NOE )=95.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=523.358 E(kin)=74.298 temperature=4.145 | | Etotal =496.534 grad(E)=0.516 E(BOND)=73.599 E(ANGL)=84.126 | | E(DIHE)=20.906 E(IMPR)=12.734 E(VDW )=252.348 E(ELEC)=639.509 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=10.438 | | 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 769506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3662.622 E(kin)=8892.366 temperature=496.130 | | Etotal =-12554.988 grad(E)=36.345 E(BOND)=3349.513 E(ANGL)=2744.760 | | E(DIHE)=1821.250 E(IMPR)=192.474 E(VDW )=607.533 E(ELEC)=-21388.943 | | E(HARM)=0.000 E(CDIH)=23.376 E(NCS )=0.000 E(NOE )=95.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.146 E(kin)=8958.607 temperature=499.825 | | Etotal =-12651.753 grad(E)=35.881 E(BOND)=3316.303 E(ANGL)=2662.238 | | E(DIHE)=1806.944 E(IMPR)=186.230 E(VDW )=568.968 E(ELEC)=-21312.115 | | E(HARM)=0.000 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=99.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.408 E(kin)=61.101 temperature=3.409 | | Etotal =67.187 grad(E)=0.326 E(BOND)=56.863 E(ANGL)=40.111 | | E(DIHE)=13.995 E(IMPR)=5.368 E(VDW )=27.243 E(ELEC)=45.163 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=12.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4007.853 E(kin)=8950.281 temperature=499.361 | | Etotal =-12958.134 grad(E)=35.904 E(BOND)=3364.040 E(ANGL)=2684.691 | | E(DIHE)=1831.833 E(IMPR)=189.436 E(VDW )=729.737 E(ELEC)=-21874.813 | | E(HARM)=0.000 E(CDIH)=20.841 E(NCS )=0.000 E(NOE )=96.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=518.669 E(kin)=73.968 temperature=4.127 | | Etotal =492.333 grad(E)=0.511 E(BOND)=73.631 E(ANGL)=83.281 | | E(DIHE)=21.175 E(IMPR)=12.595 E(VDW )=250.283 E(ELEC)=637.697 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=10.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3594.349 E(kin)=9015.653 temperature=503.008 | | Etotal =-12610.002 grad(E)=35.564 E(BOND)=3269.229 E(ANGL)=2700.378 | | E(DIHE)=1855.288 E(IMPR)=189.751 E(VDW )=634.355 E(ELEC)=-21393.069 | | E(HARM)=0.000 E(CDIH)=35.598 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3649.072 E(kin)=8954.521 temperature=499.598 | | Etotal =-12603.593 grad(E)=35.851 E(BOND)=3317.234 E(ANGL)=2679.120 | | E(DIHE)=1828.772 E(IMPR)=191.698 E(VDW )=630.043 E(ELEC)=-21365.590 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=93.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.595 E(kin)=48.495 temperature=2.706 | | Etotal =59.988 grad(E)=0.297 E(BOND)=47.066 E(ANGL)=39.008 | | E(DIHE)=8.175 E(IMPR)=4.295 E(VDW )=12.702 E(ELEC)=23.312 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3997.887 E(kin)=8950.398 temperature=499.368 | | Etotal =-12948.286 grad(E)=35.902 E(BOND)=3362.740 E(ANGL)=2684.536 | | E(DIHE)=1831.748 E(IMPR)=189.499 E(VDW )=726.967 E(ELEC)=-21860.668 | | E(HARM)=0.000 E(CDIH)=20.862 E(NCS )=0.000 E(NOE )=96.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=514.827 E(kin)=73.383 temperature=4.094 | | Etotal =489.033 grad(E)=0.507 E(BOND)=73.428 E(ANGL)=82.378 | | E(DIHE)=20.929 E(IMPR)=12.445 E(VDW )=247.335 E(ELEC)=634.334 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=10.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3576.559 E(kin)=8939.267 temperature=498.746 | | Etotal =-12515.826 grad(E)=36.047 E(BOND)=3343.951 E(ANGL)=2682.102 | | E(DIHE)=1811.872 E(IMPR)=181.177 E(VDW )=554.193 E(ELEC)=-21193.334 | | E(HARM)=0.000 E(CDIH)=13.268 E(NCS )=0.000 E(NOE )=90.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3593.769 E(kin)=8959.033 temperature=499.849 | | Etotal =-12552.802 grad(E)=35.928 E(BOND)=3320.599 E(ANGL)=2686.412 | | E(DIHE)=1823.869 E(IMPR)=188.904 E(VDW )=588.604 E(ELEC)=-21276.468 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=95.750 | | 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)=32.542 E(kin)=40.765 temperature=2.274 | | Etotal =50.131 grad(E)=0.169 E(BOND)=44.323 E(ANGL)=33.054 | | E(DIHE)=11.893 E(IMPR)=8.245 E(VDW )=16.399 E(ELEC)=58.507 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3986.965 E(kin)=8950.632 temperature=499.381 | | Etotal =-12937.597 grad(E)=35.903 E(BOND)=3361.601 E(ANGL)=2684.587 | | E(DIHE)=1831.535 E(IMPR)=189.483 E(VDW )=723.228 E(ELEC)=-21844.879 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=96.023 | | 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 1850 steps ----------------------- | E(kin)+E(total)=512.061 E(kin)=72.708 temperature=4.057 | | Etotal =486.693 grad(E)=0.501 E(BOND)=73.114 E(ANGL)=81.439 | | E(DIHE)=20.776 E(IMPR)=12.351 E(VDW )=245.014 E(ELEC)=632.907 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=10.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3528.906 E(kin)=8948.235 temperature=499.247 | | Etotal =-12477.141 grad(E)=36.106 E(BOND)=3378.838 E(ANGL)=2682.388 | | E(DIHE)=1834.802 E(IMPR)=195.346 E(VDW )=612.134 E(ELEC)=-21297.073 | | E(HARM)=0.000 E(CDIH)=21.476 E(NCS )=0.000 E(NOE )=94.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3561.107 E(kin)=8956.017 temperature=499.681 | | Etotal =-12517.124 grad(E)=35.954 E(BOND)=3326.061 E(ANGL)=2660.243 | | E(DIHE)=1828.497 E(IMPR)=194.268 E(VDW )=617.031 E(ELEC)=-21252.894 | | E(HARM)=0.000 E(CDIH)=15.686 E(NCS )=0.000 E(NOE )=93.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.644 E(kin)=43.076 temperature=2.403 | | Etotal =50.572 grad(E)=0.182 E(BOND)=44.741 E(ANGL)=41.653 | | E(DIHE)=8.951 E(IMPR)=3.623 E(VDW )=33.192 E(ELEC)=69.696 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=4.601 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3975.758 E(kin)=8950.773 temperature=499.388 | | Etotal =-12926.532 grad(E)=35.904 E(BOND)=3360.666 E(ANGL)=2683.946 | | E(DIHE)=1831.455 E(IMPR)=189.609 E(VDW )=720.433 E(ELEC)=-21829.301 | | E(HARM)=0.000 E(CDIH)=20.691 E(NCS )=0.000 E(NOE )=95.969 | | 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 1900 steps ----------------------- | E(kin)+E(total)=509.879 E(kin)=72.089 temperature=4.022 | | Etotal =485.010 grad(E)=0.495 E(BOND)=72.733 E(ANGL)=80.738 | | E(DIHE)=20.558 E(IMPR)=12.225 E(VDW )=242.425 E(ELEC)=631.773 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=10.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3669.086 E(kin)=8906.901 temperature=496.941 | | Etotal =-12575.987 grad(E)=35.986 E(BOND)=3302.659 E(ANGL)=2639.593 | | E(DIHE)=1806.735 E(IMPR)=188.542 E(VDW )=616.244 E(ELEC)=-21244.132 | | E(HARM)=0.000 E(CDIH)=7.610 E(NCS )=0.000 E(NOE )=106.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3562.018 E(kin)=8979.060 temperature=500.967 | | Etotal =-12541.078 grad(E)=35.957 E(BOND)=3330.437 E(ANGL)=2673.007 | | E(DIHE)=1815.157 E(IMPR)=189.218 E(VDW )=624.867 E(ELEC)=-21284.771 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=91.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.448 E(kin)=46.055 temperature=2.570 | | Etotal =77.446 grad(E)=0.284 E(BOND)=41.309 E(ANGL)=46.340 | | E(DIHE)=12.334 E(IMPR)=7.722 E(VDW )=14.497 E(ELEC)=27.368 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=6.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3965.150 E(kin)=8951.499 temperature=499.429 | | Etotal =-12916.648 grad(E)=35.906 E(BOND)=3359.891 E(ANGL)=2683.666 | | E(DIHE)=1831.037 E(IMPR)=189.599 E(VDW )=717.983 E(ELEC)=-21815.338 | | E(HARM)=0.000 E(CDIH)=20.659 E(NCS )=0.000 E(NOE )=95.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=507.602 E(kin)=71.680 temperature=3.999 | | Etotal =482.772 grad(E)=0.491 E(BOND)=72.256 E(ANGL)=80.060 | | E(DIHE)=20.551 E(IMPR)=12.131 E(VDW )=239.785 E(ELEC)=629.548 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=10.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3626.382 E(kin)=8988.550 temperature=501.496 | | Etotal =-12614.931 grad(E)=35.950 E(BOND)=3285.380 E(ANGL)=2688.682 | | E(DIHE)=1847.136 E(IMPR)=183.925 E(VDW )=472.300 E(ELEC)=-21188.028 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=83.218 | | 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)=-3612.225 E(kin)=8958.092 temperature=499.797 | | Etotal =-12570.317 grad(E)=35.879 E(BOND)=3318.894 E(ANGL)=2652.814 | | E(DIHE)=1835.704 E(IMPR)=186.015 E(VDW )=597.662 E(ELEC)=-21275.858 | | E(HARM)=0.000 E(CDIH)=20.824 E(NCS )=0.000 E(NOE )=93.627 | | 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)=20.980 E(kin)=47.609 temperature=2.656 | | Etotal =46.018 grad(E)=0.227 E(BOND)=45.065 E(ANGL)=46.471 | | E(DIHE)=14.544 E(IMPR)=4.668 E(VDW )=32.251 E(ELEC)=34.084 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=12.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3956.326 E(kin)=8951.664 temperature=499.438 | | Etotal =-12907.990 grad(E)=35.905 E(BOND)=3358.866 E(ANGL)=2682.895 | | E(DIHE)=1831.153 E(IMPR)=189.509 E(VDW )=714.975 E(ELEC)=-21801.851 | | E(HARM)=0.000 E(CDIH)=20.663 E(NCS )=0.000 E(NOE )=95.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=504.248 E(kin)=71.185 temperature=3.972 | | Etotal =479.811 grad(E)=0.486 E(BOND)=71.988 E(ANGL)=79.540 | | E(DIHE)=20.435 E(IMPR)=12.014 E(VDW )=237.567 E(ELEC)=627.332 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 6013 SELRPN: 0 atoms have been selected out of 6013 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00712 0.00226 -0.04256 ang. mom. [amu A/ps] : 23127.16813 257793.05485 36370.40880 kin. ener. [Kcal/mol] : 0.67088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/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 15091 exclusions, 5043 interactions(1-4) and 10048 GB exclusions NBONDS: found 772980 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)=-1015.390 E(kin)=8872.724 temperature=495.034 | | Etotal =-9888.114 grad(E)=44.858 E(BOND)=4642.321 E(ANGL)=2753.564 | | E(DIHE)=3078.561 E(IMPR)=257.495 E(VDW )=472.300 E(ELEC)=-21188.028 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=83.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2164.888 E(kin)=9064.186 temperature=505.716 | | Etotal =-11229.073 grad(E)=39.280 E(BOND)=3373.102 E(ANGL)=2560.030 | | E(DIHE)=2869.691 E(IMPR)=245.242 E(VDW )=663.739 E(ELEC)=-21065.009 | | E(HARM)=0.000 E(CDIH)=23.900 E(NCS )=0.000 E(NOE )=100.232 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2063.521 E(kin)=9095.160 temperature=507.444 | | Etotal =-11158.682 grad(E)=39.570 E(BOND)=3480.295 E(ANGL)=2562.656 | | E(DIHE)=2937.895 E(IMPR)=241.030 E(VDW )=597.676 E(ELEC)=-21099.689 | | E(HARM)=0.000 E(CDIH)=23.001 E(NCS )=0.000 E(NOE )=98.454 | | 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)=282.726 E(kin)=287.332 temperature=16.031 | | Etotal =185.320 grad(E)=1.183 E(BOND)=155.114 E(ANGL)=87.286 | | E(DIHE)=46.864 E(IMPR)=7.515 E(VDW )=78.300 E(ELEC)=31.140 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=9.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2325.410 E(kin)=8978.595 temperature=500.941 | | Etotal =-11304.005 grad(E)=39.174 E(BOND)=3374.119 E(ANGL)=2550.285 | | E(DIHE)=2909.922 E(IMPR)=227.163 E(VDW )=649.422 E(ELEC)=-21141.299 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=110.229 | | 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)=-2338.447 E(kin)=8981.271 temperature=501.090 | | Etotal =-11319.718 grad(E)=39.136 E(BOND)=3411.083 E(ANGL)=2528.291 | | E(DIHE)=2894.732 E(IMPR)=230.771 E(VDW )=640.599 E(ELEC)=-21145.549 | | E(HARM)=0.000 E(CDIH)=24.014 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.394 E(kin)=109.820 temperature=6.127 | | Etotal =101.303 grad(E)=0.228 E(BOND)=90.558 E(ANGL)=42.890 | | E(DIHE)=23.611 E(IMPR)=7.642 E(VDW )=28.299 E(ELEC)=76.815 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2200.984 E(kin)=9038.216 temperature=504.267 | | Etotal =-11239.200 grad(E)=39.353 E(BOND)=3445.689 E(ANGL)=2545.473 | | E(DIHE)=2916.313 E(IMPR)=235.900 E(VDW )=619.138 E(ELEC)=-21122.619 | | E(HARM)=0.000 E(CDIH)=23.508 E(NCS )=0.000 E(NOE )=97.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.984 E(kin)=224.839 temperature=12.544 | | Etotal =169.665 grad(E)=0.879 E(BOND)=131.636 E(ANGL)=70.883 | | E(DIHE)=42.926 E(IMPR)=9.152 E(VDW )=62.661 E(ELEC)=62.936 | | E(HARM)=0.000 E(CDIH)=5.656 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 766479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2258.552 E(kin)=9048.411 temperature=504.836 | | Etotal =-11306.963 grad(E)=39.339 E(BOND)=3303.554 E(ANGL)=2554.900 | | E(DIHE)=2897.121 E(IMPR)=228.944 E(VDW )=631.745 E(ELEC)=-21048.028 | | E(HARM)=0.000 E(CDIH)=23.168 E(NCS )=0.000 E(NOE )=101.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2321.024 E(kin)=8956.603 temperature=499.714 | | Etotal =-11277.627 grad(E)=39.027 E(BOND)=3382.923 E(ANGL)=2536.698 | | E(DIHE)=2904.198 E(IMPR)=235.750 E(VDW )=604.472 E(ELEC)=-21070.821 | | E(HARM)=0.000 E(CDIH)=23.255 E(NCS )=0.000 E(NOE )=105.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.257 E(kin)=82.534 temperature=4.605 | | Etotal =83.594 grad(E)=0.282 E(BOND)=65.261 E(ANGL)=29.923 | | E(DIHE)=8.000 E(IMPR)=9.336 E(VDW )=32.442 E(ELEC)=55.127 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=8.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2240.998 E(kin)=9011.011 temperature=502.749 | | Etotal =-11252.009 grad(E)=39.245 E(BOND)=3424.767 E(ANGL)=2542.548 | | E(DIHE)=2912.275 E(IMPR)=235.850 E(VDW )=614.249 E(ELEC)=-21105.353 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=100.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.277 E(kin)=193.526 temperature=10.797 | | Etotal =147.811 grad(E)=0.752 E(BOND)=117.674 E(ANGL)=60.541 | | E(DIHE)=35.810 E(IMPR)=9.214 E(VDW )=54.920 E(ELEC)=65.191 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=8.920 | | 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 761784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2241.712 E(kin)=8936.630 temperature=498.599 | | Etotal =-11178.343 grad(E)=38.987 E(BOND)=3327.366 E(ANGL)=2596.272 | | E(DIHE)=2916.795 E(IMPR)=225.108 E(VDW )=579.098 E(ELEC)=-20921.113 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=82.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.966 E(kin)=8956.869 temperature=499.729 | | Etotal =-11291.835 grad(E)=38.925 E(BOND)=3367.611 E(ANGL)=2539.597 | | E(DIHE)=2907.348 E(IMPR)=230.046 E(VDW )=611.303 E(ELEC)=-21070.809 | | E(HARM)=0.000 E(CDIH)=23.336 E(NCS )=0.000 E(NOE )=99.734 | | 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)=38.661 E(kin)=71.921 temperature=4.013 | | Etotal =82.165 grad(E)=0.282 E(BOND)=66.377 E(ANGL)=34.242 | | E(DIHE)=12.613 E(IMPR)=6.243 E(VDW )=29.356 E(ELEC)=62.096 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2264.490 E(kin)=8997.476 temperature=501.994 | | Etotal =-11261.965 grad(E)=39.165 E(BOND)=3410.478 E(ANGL)=2541.811 | | E(DIHE)=2911.043 E(IMPR)=234.399 E(VDW )=613.513 E(ELEC)=-21096.717 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=100.107 | | 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 200 steps ----------------------- | E(kin)+E(total)=187.594 E(kin)=173.009 temperature=9.653 | | Etotal =135.541 grad(E)=0.681 E(BOND)=109.997 E(ANGL)=55.169 | | E(DIHE)=31.719 E(IMPR)=8.929 E(VDW )=49.792 E(ELEC)=66.145 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=8.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.01817 0.03137 0.02130 ang. mom. [amu A/ps] : -51580.44491 256612.12123 158626.80534 kin. ener. [Kcal/mol] : 0.63530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2493.066 E(kin)=8598.983 temperature=479.761 | | Etotal =-11092.049 grad(E)=38.357 E(BOND)=3258.626 E(ANGL)=2661.263 | | E(DIHE)=2916.795 E(IMPR)=315.151 E(VDW )=579.098 E(ELEC)=-20921.113 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=82.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3134.231 E(kin)=8485.541 temperature=473.432 | | Etotal =-11619.771 grad(E)=36.430 E(BOND)=2918.501 E(ANGL)=2433.895 | | E(DIHE)=2902.775 E(IMPR)=264.084 E(VDW )=646.710 E(ELEC)=-20927.017 | | E(HARM)=0.000 E(CDIH)=27.983 E(NCS )=0.000 E(NOE )=113.298 | | 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)=-3006.443 E(kin)=8587.125 temperature=479.099 | | Etotal =-11593.568 grad(E)=36.350 E(BOND)=3006.029 E(ANGL)=2453.989 | | E(DIHE)=2895.850 E(IMPR)=278.176 E(VDW )=603.939 E(ELEC)=-20949.681 | | E(HARM)=0.000 E(CDIH)=21.215 E(NCS )=0.000 E(NOE )=96.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.586 E(kin)=125.838 temperature=7.021 | | Etotal =91.108 grad(E)=0.453 E(BOND)=75.903 E(ANGL)=53.360 | | E(DIHE)=9.975 E(IMPR)=14.035 E(VDW )=41.179 E(ELEC)=60.122 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3163.368 E(kin)=8444.957 temperature=471.168 | | Etotal =-11608.325 grad(E)=36.141 E(BOND)=2961.352 E(ANGL)=2407.762 | | E(DIHE)=2916.007 E(IMPR)=278.110 E(VDW )=564.932 E(ELEC)=-20846.144 | | E(HARM)=0.000 E(CDIH)=26.832 E(NCS )=0.000 E(NOE )=82.825 | | 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)=-3117.999 E(kin)=8515.238 temperature=475.089 | | Etotal =-11633.237 grad(E)=36.172 E(BOND)=2992.866 E(ANGL)=2386.587 | | E(DIHE)=2902.411 E(IMPR)=274.426 E(VDW )=636.569 E(ELEC)=-20953.178 | | E(HARM)=0.000 E(CDIH)=21.812 E(NCS )=0.000 E(NOE )=105.270 | | 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)=40.729 E(kin)=66.682 temperature=3.720 | | Etotal =73.060 grad(E)=0.208 E(BOND)=62.901 E(ANGL)=47.222 | | E(DIHE)=15.972 E(IMPR)=15.735 E(VDW )=36.746 E(ELEC)=42.746 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3062.221 E(kin)=8551.181 temperature=477.094 | | Etotal =-11613.403 grad(E)=36.261 E(BOND)=2999.447 E(ANGL)=2420.288 | | E(DIHE)=2899.131 E(IMPR)=276.301 E(VDW )=620.254 E(ELEC)=-20951.429 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=101.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.784 E(kin)=106.925 temperature=5.966 | | Etotal =84.927 grad(E)=0.364 E(BOND)=70.016 E(ANGL)=60.617 | | E(DIHE)=13.713 E(IMPR)=15.027 E(VDW )=42.298 E(ELEC)=52.192 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=10.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3182.702 E(kin)=8487.776 temperature=473.557 | | Etotal =-11670.478 grad(E)=36.154 E(BOND)=2897.336 E(ANGL)=2395.626 | | E(DIHE)=2883.599 E(IMPR)=277.513 E(VDW )=609.164 E(ELEC)=-20856.440 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=103.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3166.320 E(kin)=8517.304 temperature=475.204 | | Etotal =-11683.624 grad(E)=36.110 E(BOND)=2980.581 E(ANGL)=2378.356 | | E(DIHE)=2890.311 E(IMPR)=263.876 E(VDW )=550.652 E(ELEC)=-20866.368 | | E(HARM)=0.000 E(CDIH)=20.410 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 50 steps ----------------------- | E(kin)+E(total)=27.125 E(kin)=41.946 temperature=2.340 | | Etotal =46.588 grad(E)=0.141 E(BOND)=55.653 E(ANGL)=28.441 | | E(DIHE)=10.466 E(IMPR)=9.421 E(VDW )=30.052 E(ELEC)=41.038 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3096.921 E(kin)=8539.889 temperature=476.464 | | Etotal =-11636.810 grad(E)=36.210 E(BOND)=2993.158 E(ANGL)=2406.310 | | E(DIHE)=2896.191 E(IMPR)=272.159 E(VDW )=597.053 E(ELEC)=-20923.075 | | E(HARM)=0.000 E(CDIH)=21.146 E(NCS )=0.000 E(NOE )=100.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.986 E(kin)=91.997 temperature=5.133 | | Etotal =81.411 grad(E)=0.316 E(BOND)=66.179 E(ANGL)=55.767 | | E(DIHE)=13.385 E(IMPR)=14.643 E(VDW )=50.699 E(ELEC)=63.129 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3084.608 E(kin)=8512.304 temperature=474.925 | | Etotal =-11596.912 grad(E)=36.242 E(BOND)=2964.290 E(ANGL)=2406.952 | | E(DIHE)=2908.065 E(IMPR)=280.978 E(VDW )=605.263 E(ELEC)=-20890.611 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=106.955 | | 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)=-3096.706 E(kin)=8502.279 temperature=474.366 | | Etotal =-11598.984 grad(E)=36.182 E(BOND)=2985.377 E(ANGL)=2428.666 | | E(DIHE)=2897.602 E(IMPR)=270.770 E(VDW )=648.233 E(ELEC)=-20954.906 | | E(HARM)=0.000 E(CDIH)=18.923 E(NCS )=0.000 E(NOE )=106.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.089 E(kin)=42.793 temperature=2.388 | | Etotal =35.935 grad(E)=0.147 E(BOND)=53.577 E(ANGL)=24.605 | | E(DIHE)=13.919 E(IMPR)=8.782 E(VDW )=32.016 E(ELEC)=61.981 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=8.603 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3096.867 E(kin)=8530.486 temperature=475.939 | | Etotal =-11627.354 grad(E)=36.203 E(BOND)=2991.213 E(ANGL)=2411.899 | | E(DIHE)=2896.544 E(IMPR)=271.812 E(VDW )=609.848 E(ELEC)=-20931.033 | | E(HARM)=0.000 E(CDIH)=20.590 E(NCS )=0.000 E(NOE )=101.773 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.791 E(kin)=84.087 temperature=4.691 | | Etotal =74.578 grad(E)=0.284 E(BOND)=63.354 E(ANGL)=50.769 | | E(DIHE)=13.535 E(IMPR)=13.434 E(VDW )=51.722 E(ELEC)=64.338 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=9.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.03162 0.00775 -0.01088 ang. mom. [amu A/ps] : 49154.82741-207572.72538 -52528.97672 kin. ener. [Kcal/mol] : 0.42325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3521.299 E(kin)=7955.534 temperature=443.861 | | Etotal =-11476.834 grad(E)=35.803 E(BOND)=2909.918 E(ANGL)=2469.012 | | E(DIHE)=2908.065 E(IMPR)=393.370 E(VDW )=605.263 E(ELEC)=-20890.611 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=106.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4039.254 E(kin)=8246.916 temperature=460.118 | | Etotal =-12286.171 grad(E)=33.543 E(BOND)=2616.543 E(ANGL)=2170.265 | | E(DIHE)=2858.174 E(IMPR)=301.600 E(VDW )=513.079 E(ELEC)=-20857.299 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=92.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3822.735 E(kin)=8131.682 temperature=453.689 | | Etotal =-11954.416 grad(E)=34.295 E(BOND)=2739.333 E(ANGL)=2255.846 | | E(DIHE)=2887.911 E(IMPR)=312.900 E(VDW )=528.496 E(ELEC)=-20799.264 | | E(HARM)=0.000 E(CDIH)=18.427 E(NCS )=0.000 E(NOE )=101.934 | | 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 50 steps ----------------------- | E(kin)+E(total)=134.535 E(kin)=69.566 temperature=3.881 | | Etotal =134.052 grad(E)=0.434 E(BOND)=60.298 E(ANGL)=55.578 | | E(DIHE)=16.037 E(IMPR)=23.404 E(VDW )=25.550 E(ELEC)=53.916 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=5.432 | | 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 760912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3955.972 E(kin)=8036.037 temperature=448.353 | | Etotal =-11992.009 grad(E)=34.441 E(BOND)=2743.830 E(ANGL)=2222.612 | | E(DIHE)=2855.513 E(IMPR)=290.639 E(VDW )=551.056 E(ELEC)=-20778.779 | | E(HARM)=0.000 E(CDIH)=26.986 E(NCS )=0.000 E(NOE )=96.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4043.447 E(kin)=8052.722 temperature=449.284 | | Etotal =-12096.170 grad(E)=34.113 E(BOND)=2722.167 E(ANGL)=2216.529 | | E(DIHE)=2870.543 E(IMPR)=296.357 E(VDW )=561.234 E(ELEC)=-20883.117 | | E(HARM)=0.000 E(CDIH)=20.236 E(NCS )=0.000 E(NOE )=99.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.618 E(kin)=53.169 temperature=2.966 | | Etotal =76.608 grad(E)=0.293 E(BOND)=54.785 E(ANGL)=48.139 | | E(DIHE)=11.956 E(IMPR)=7.341 E(VDW )=28.179 E(ELEC)=53.494 | | E(HARM)=0.000 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=9.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3933.091 E(kin)=8092.202 temperature=451.486 | | Etotal =-12025.293 grad(E)=34.204 E(BOND)=2730.750 E(ANGL)=2236.187 | | E(DIHE)=2879.227 E(IMPR)=304.628 E(VDW )=544.865 E(ELEC)=-20841.190 | | E(HARM)=0.000 E(CDIH)=19.332 E(NCS )=0.000 E(NOE )=100.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.031 E(kin)=73.429 temperature=4.097 | | Etotal =130.165 grad(E)=0.381 E(BOND)=58.243 E(ANGL)=55.584 | | E(DIHE)=16.598 E(IMPR)=19.215 E(VDW )=31.486 E(ELEC)=68.133 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=7.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3931.956 E(kin)=8124.971 temperature=453.315 | | Etotal =-12056.927 grad(E)=34.404 E(BOND)=2747.099 E(ANGL)=2171.199 | | E(DIHE)=2876.914 E(IMPR)=285.208 E(VDW )=697.890 E(ELEC)=-20958.251 | | E(HARM)=0.000 E(CDIH)=25.570 E(NCS )=0.000 E(NOE )=97.443 | | 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)=-3967.393 E(kin)=8064.860 temperature=449.961 | | Etotal =-12032.253 grad(E)=34.184 E(BOND)=2738.545 E(ANGL)=2203.663 | | E(DIHE)=2879.196 E(IMPR)=296.363 E(VDW )=640.872 E(ELEC)=-20913.069 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=103.210 | | 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)=29.967 E(kin)=50.780 temperature=2.833 | | Etotal =56.111 grad(E)=0.232 E(BOND)=44.172 E(ANGL)=29.776 | | E(DIHE)=13.338 E(IMPR)=8.149 E(VDW )=92.289 E(ELEC)=78.228 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=10.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3944.525 E(kin)=8083.088 temperature=450.978 | | Etotal =-12027.613 grad(E)=34.197 E(BOND)=2733.348 E(ANGL)=2225.346 | | E(DIHE)=2879.217 E(IMPR)=301.873 E(VDW )=576.867 E(ELEC)=-20865.150 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=101.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.768 E(kin)=67.972 temperature=3.792 | | Etotal =111.155 grad(E)=0.339 E(BOND)=54.087 E(ANGL)=50.895 | | E(DIHE)=15.587 E(IMPR)=16.836 E(VDW )=74.487 E(ELEC)=79.264 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=8.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4152.744 E(kin)=7979.455 temperature=445.196 | | Etotal =-12132.199 grad(E)=34.012 E(BOND)=2784.856 E(ANGL)=2205.571 | | E(DIHE)=2874.840 E(IMPR)=290.312 E(VDW )=574.793 E(ELEC)=-20968.718 | | E(HARM)=0.000 E(CDIH)=30.483 E(NCS )=0.000 E(NOE )=75.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4042.288 E(kin)=8088.059 temperature=451.255 | | Etotal =-12130.348 grad(E)=34.114 E(BOND)=2731.881 E(ANGL)=2217.660 | | E(DIHE)=2871.213 E(IMPR)=287.046 E(VDW )=628.898 E(ELEC)=-20991.369 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=102.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.335 E(kin)=52.631 temperature=2.936 | | Etotal =85.075 grad(E)=0.229 E(BOND)=50.456 E(ANGL)=34.021 | | E(DIHE)=9.885 E(IMPR)=5.435 E(VDW )=58.314 E(ELEC)=29.561 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3968.966 E(kin)=8084.331 temperature=451.047 | | Etotal =-12053.297 grad(E)=34.177 E(BOND)=2732.981 E(ANGL)=2223.424 | | E(DIHE)=2877.216 E(IMPR)=298.166 E(VDW )=589.875 E(ELEC)=-20896.705 | | E(HARM)=0.000 E(CDIH)=19.759 E(NCS )=0.000 E(NOE )=101.986 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.407 E(kin)=64.516 temperature=3.600 | | Etotal =114.259 grad(E)=0.317 E(BOND)=53.206 E(ANGL)=47.362 | | E(DIHE)=14.787 E(IMPR)=16.162 E(VDW )=74.290 E(ELEC)=88.981 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=8.574 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.03903 0.01971 0.02192 ang. mom. [amu A/ps] : 293873.31631-199709.75266 157013.93698 kin. ener. [Kcal/mol] : 0.85935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4485.755 E(kin)=7521.511 temperature=419.646 | | Etotal =-12007.266 grad(E)=33.656 E(BOND)=2735.277 E(ANGL)=2263.959 | | E(DIHE)=2874.840 E(IMPR)=406.436 E(VDW )=574.793 E(ELEC)=-20968.718 | | E(HARM)=0.000 E(CDIH)=30.483 E(NCS )=0.000 E(NOE )=75.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4867.833 E(kin)=7663.158 temperature=427.549 | | Etotal =-12530.991 grad(E)=32.553 E(BOND)=2582.938 E(ANGL)=2032.321 | | E(DIHE)=2854.792 E(IMPR)=288.319 E(VDW )=541.550 E(ELEC)=-20954.886 | | E(HARM)=0.000 E(CDIH)=18.749 E(NCS )=0.000 E(NOE )=105.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4708.439 E(kin)=7666.445 temperature=427.732 | | Etotal =-12374.884 grad(E)=32.910 E(BOND)=2590.094 E(ANGL)=2100.639 | | E(DIHE)=2864.046 E(IMPR)=321.253 E(VDW )=502.494 E(ELEC)=-20870.763 | | E(HARM)=0.000 E(CDIH)=17.752 E(NCS )=0.000 E(NOE )=99.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.134 E(kin)=57.839 temperature=3.227 | | Etotal =113.001 grad(E)=0.428 E(BOND)=49.118 E(ANGL)=52.940 | | E(DIHE)=10.221 E(IMPR)=23.525 E(VDW )=32.417 E(ELEC)=45.281 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.213 | | 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 763917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4926.441 E(kin)=7636.358 temperature=426.054 | | Etotal =-12562.799 grad(E)=32.255 E(BOND)=2566.129 E(ANGL)=2015.899 | | E(DIHE)=2869.263 E(IMPR)=325.386 E(VDW )=622.781 E(ELEC)=-21077.625 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=99.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4957.740 E(kin)=7623.083 temperature=425.313 | | Etotal =-12580.823 grad(E)=32.580 E(BOND)=2557.669 E(ANGL)=2052.362 | | E(DIHE)=2876.507 E(IMPR)=309.890 E(VDW )=555.756 E(ELEC)=-21043.049 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=95.789 | | 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)=38.194 E(kin)=49.655 temperature=2.770 | | Etotal =55.799 grad(E)=0.324 E(BOND)=38.303 E(ANGL)=38.042 | | E(DIHE)=7.892 E(IMPR)=12.484 E(VDW )=26.132 E(ELEC)=47.488 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=7.618 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4833.089 E(kin)=7644.764 temperature=426.523 | | Etotal =-12477.854 grad(E)=32.745 E(BOND)=2573.881 E(ANGL)=2076.500 | | E(DIHE)=2870.277 E(IMPR)=315.572 E(VDW )=529.125 E(ELEC)=-20956.906 | | E(HARM)=0.000 E(CDIH)=16.003 E(NCS )=0.000 E(NOE )=97.695 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.932 E(kin)=58.100 temperature=3.242 | | Etotal =136.177 grad(E)=0.414 E(BOND)=46.933 E(ANGL)=52.035 | | E(DIHE)=11.054 E(IMPR)=19.670 E(VDW )=39.700 E(ELEC)=97.844 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=7.208 | | 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 764973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5019.422 E(kin)=7662.424 temperature=427.508 | | Etotal =-12681.847 grad(E)=31.851 E(BOND)=2548.240 E(ANGL)=1974.073 | | E(DIHE)=2863.864 E(IMPR)=303.303 E(VDW )=716.623 E(ELEC)=-21184.140 | | E(HARM)=0.000 E(CDIH)=12.308 E(NCS )=0.000 E(NOE )=83.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5002.959 E(kin)=7628.935 temperature=425.639 | | Etotal =-12631.894 grad(E)=32.457 E(BOND)=2554.453 E(ANGL)=2040.752 | | E(DIHE)=2865.297 E(IMPR)=304.221 E(VDW )=663.058 E(ELEC)=-21176.593 | | E(HARM)=0.000 E(CDIH)=18.046 E(NCS )=0.000 E(NOE )=98.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.654 E(kin)=66.113 temperature=3.689 | | Etotal =84.089 grad(E)=0.532 E(BOND)=48.113 E(ANGL)=41.749 | | E(DIHE)=12.407 E(IMPR)=8.115 E(VDW )=28.214 E(ELEC)=44.431 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=11.244 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4889.712 E(kin)=7639.488 temperature=426.228 | | Etotal =-12529.200 grad(E)=32.649 E(BOND)=2567.405 E(ANGL)=2064.584 | | E(DIHE)=2868.617 E(IMPR)=311.788 E(VDW )=573.769 E(ELEC)=-21030.135 | | E(HARM)=0.000 E(CDIH)=16.684 E(NCS )=0.000 E(NOE )=98.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.563 E(kin)=61.344 temperature=3.423 | | Etotal =141.396 grad(E)=0.476 E(BOND)=48.208 E(ANGL)=51.673 | | E(DIHE)=11.759 E(IMPR)=17.565 E(VDW )=72.817 E(ELEC)=133.286 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=8.780 | | 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 764973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4923.838 E(kin)=7606.570 temperature=424.392 | | Etotal =-12530.408 grad(E)=32.306 E(BOND)=2633.424 E(ANGL)=2069.541 | | E(DIHE)=2863.940 E(IMPR)=308.782 E(VDW )=653.820 E(ELEC)=-21179.545 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=105.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4954.332 E(kin)=7605.470 temperature=424.330 | | Etotal =-12559.803 grad(E)=32.484 E(BOND)=2560.131 E(ANGL)=2058.197 | | E(DIHE)=2860.063 E(IMPR)=309.076 E(VDW )=693.545 E(ELEC)=-21155.182 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=98.628 | | 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)=31.136 E(kin)=52.928 temperature=2.953 | | Etotal =59.148 grad(E)=0.364 E(BOND)=40.474 E(ANGL)=41.564 | | E(DIHE)=11.863 E(IMPR)=12.265 E(VDW )=22.516 E(ELEC)=38.857 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4905.867 E(kin)=7630.984 temperature=425.754 | | Etotal =-12536.851 grad(E)=32.608 E(BOND)=2565.587 E(ANGL)=2062.987 | | E(DIHE)=2866.478 E(IMPR)=311.110 E(VDW )=603.713 E(ELEC)=-21061.397 | | E(HARM)=0.000 E(CDIH)=16.448 E(NCS )=0.000 E(NOE )=98.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.265 E(kin)=61.152 temperature=3.412 | | Etotal =126.668 grad(E)=0.457 E(BOND)=46.502 E(ANGL)=49.417 | | E(DIHE)=12.354 E(IMPR)=16.443 E(VDW )=82.422 E(ELEC)=128.970 | | E(HARM)=0.000 E(CDIH)=4.229 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.04272 0.00691 0.02071 ang. mom. [amu A/ps] : 135559.80698 -86612.28173 -79696.99803 kin. ener. [Kcal/mol] : 0.82702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5376.848 E(kin)=7020.726 temperature=391.706 | | Etotal =-12397.574 grad(E)=32.044 E(BOND)=2587.642 E(ANGL)=2124.644 | | E(DIHE)=2863.940 E(IMPR)=432.295 E(VDW )=653.820 E(ELEC)=-21179.545 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=105.658 | | 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 764319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5868.547 E(kin)=7182.158 temperature=400.712 | | Etotal =-13050.705 grad(E)=31.136 E(BOND)=2481.208 E(ANGL)=1885.550 | | E(DIHE)=2870.950 E(IMPR)=332.907 E(VDW )=776.645 E(ELEC)=-21505.790 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=93.189 | | 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)=-5645.619 E(kin)=7232.806 temperature=403.538 | | Etotal =-12878.426 grad(E)=31.281 E(BOND)=2470.223 E(ANGL)=1960.484 | | E(DIHE)=2864.803 E(IMPR)=349.029 E(VDW )=680.343 E(ELEC)=-21315.796 | | E(HARM)=0.000 E(CDIH)=13.931 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 50 steps ----------------------- | E(kin)+E(total)=162.882 E(kin)=46.369 temperature=2.587 | | Etotal =154.521 grad(E)=0.282 E(BOND)=40.660 E(ANGL)=51.743 | | E(DIHE)=5.604 E(IMPR)=25.551 E(VDW )=37.986 E(ELEC)=99.821 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=5.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5954.450 E(kin)=7104.817 temperature=396.397 | | Etotal =-13059.267 grad(E)=31.360 E(BOND)=2515.704 E(ANGL)=1951.934 | | E(DIHE)=2880.478 E(IMPR)=322.126 E(VDW )=684.043 E(ELEC)=-21508.764 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=80.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5920.842 E(kin)=7177.872 temperature=400.473 | | Etotal =-13098.714 grad(E)=31.051 E(BOND)=2444.089 E(ANGL)=1891.358 | | E(DIHE)=2873.114 E(IMPR)=319.915 E(VDW )=675.076 E(ELEC)=-21418.647 | | E(HARM)=0.000 E(CDIH)=16.854 E(NCS )=0.000 E(NOE )=99.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.582 E(kin)=36.033 temperature=2.010 | | Etotal =50.239 grad(E)=0.133 E(BOND)=38.208 E(ANGL)=36.609 | | E(DIHE)=7.807 E(IMPR)=9.479 E(VDW )=57.924 E(ELEC)=52.166 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=8.103 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5783.231 E(kin)=7205.339 temperature=402.006 | | Etotal =-12988.570 grad(E)=31.166 E(BOND)=2457.156 E(ANGL)=1925.921 | | E(DIHE)=2868.958 E(IMPR)=334.472 E(VDW )=677.710 E(ELEC)=-21367.222 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=99.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.729 E(kin)=49.787 temperature=2.778 | | Etotal =159.160 grad(E)=0.249 E(BOND)=41.561 E(ANGL)=56.598 | | E(DIHE)=7.965 E(IMPR)=24.151 E(VDW )=49.051 E(ELEC)=94.802 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=6.842 | | 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 763503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5976.969 E(kin)=7197.044 temperature=401.543 | | Etotal =-13174.013 grad(E)=31.068 E(BOND)=2452.849 E(ANGL)=1822.976 | | E(DIHE)=2878.752 E(IMPR)=296.813 E(VDW )=768.721 E(ELEC)=-21497.910 | | E(HARM)=0.000 E(CDIH)=17.980 E(NCS )=0.000 E(NOE )=85.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6005.422 E(kin)=7174.291 temperature=400.274 | | Etotal =-13179.713 grad(E)=30.989 E(BOND)=2442.696 E(ANGL)=1892.242 | | E(DIHE)=2874.345 E(IMPR)=300.129 E(VDW )=737.570 E(ELEC)=-21539.242 | | E(HARM)=0.000 E(CDIH)=15.819 E(NCS )=0.000 E(NOE )=96.727 | | 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)=31.587 E(kin)=41.907 temperature=2.338 | | Etotal =45.146 grad(E)=0.165 E(BOND)=46.818 E(ANGL)=36.576 | | E(DIHE)=8.557 E(IMPR)=11.697 E(VDW )=55.163 E(ELEC)=45.795 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5857.295 E(kin)=7194.990 temperature=401.428 | | Etotal =-13052.284 grad(E)=31.107 E(BOND)=2452.336 E(ANGL)=1914.695 | | E(DIHE)=2870.754 E(IMPR)=323.024 E(VDW )=697.663 E(ELEC)=-21424.562 | | E(HARM)=0.000 E(CDIH)=15.535 E(NCS )=0.000 E(NOE )=98.270 | | 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)=182.539 E(kin)=49.519 temperature=2.763 | | Etotal =160.270 grad(E)=0.239 E(BOND)=43.916 E(ANGL)=53.231 | | E(DIHE)=8.553 E(IMPR)=26.392 E(VDW )=58.434 E(ELEC)=115.180 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=7.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6030.358 E(kin)=7122.323 temperature=397.374 | | Etotal =-13152.681 grad(E)=31.055 E(BOND)=2393.741 E(ANGL)=1944.442 | | E(DIHE)=2839.520 E(IMPR)=351.618 E(VDW )=830.388 E(ELEC)=-21620.209 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=90.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6004.860 E(kin)=7173.635 temperature=400.237 | | Etotal =-13178.495 grad(E)=31.015 E(BOND)=2442.856 E(ANGL)=1886.256 | | E(DIHE)=2859.982 E(IMPR)=323.336 E(VDW )=746.824 E(ELEC)=-21544.264 | | E(HARM)=0.000 E(CDIH)=14.983 E(NCS )=0.000 E(NOE )=91.532 | | 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)=43.230 E(kin)=50.317 temperature=2.807 | | Etotal =61.968 grad(E)=0.184 E(BOND)=50.157 E(ANGL)=43.485 | | E(DIHE)=13.570 E(IMPR)=16.586 E(VDW )=32.666 E(ELEC)=86.002 | | E(HARM)=0.000 E(CDIH)=3.595 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 200 steps ----------------------------- | E(kin)+E(total)=-5894.186 E(kin)=7189.651 temperature=401.131 | | Etotal =-13083.837 grad(E)=31.084 E(BOND)=2449.966 E(ANGL)=1907.585 | | E(DIHE)=2868.061 E(IMPR)=323.102 E(VDW )=709.953 E(ELEC)=-21454.487 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=96.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.874 E(kin)=50.572 temperature=2.822 | | Etotal =152.353 grad(E)=0.230 E(BOND)=45.741 E(ANGL)=52.436 | | E(DIHE)=11.075 E(IMPR)=24.315 E(VDW )=57.279 E(ELEC)=120.356 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=8.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.00811 0.03562 0.00263 ang. mom. [amu A/ps] :-342303.25270 324917.40397 -68388.76970 kin. ener. [Kcal/mol] : 0.48190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6379.097 E(kin)=6616.775 temperature=369.168 | | Etotal =-12995.873 grad(E)=30.919 E(BOND)=2353.508 E(ANGL)=2000.836 | | E(DIHE)=2839.520 E(IMPR)=492.266 E(VDW )=830.388 E(ELEC)=-21620.209 | | E(HARM)=0.000 E(CDIH)=17.477 E(NCS )=0.000 E(NOE )=90.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6823.777 E(kin)=6711.048 temperature=374.428 | | Etotal =-13534.825 grad(E)=30.193 E(BOND)=2280.792 E(ANGL)=1792.800 | | E(DIHE)=2866.304 E(IMPR)=334.442 E(VDW )=598.177 E(ELEC)=-21511.741 | | E(HARM)=0.000 E(CDIH)=14.628 E(NCS )=0.000 E(NOE )=89.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6641.570 E(kin)=6777.578 temperature=378.140 | | Etotal =-13419.148 grad(E)=30.160 E(BOND)=2338.185 E(ANGL)=1825.110 | | E(DIHE)=2846.294 E(IMPR)=351.411 E(VDW )=716.568 E(ELEC)=-21604.985 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=92.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.183 E(kin)=49.945 temperature=2.787 | | Etotal =135.581 grad(E)=0.243 E(BOND)=47.932 E(ANGL)=49.514 | | E(DIHE)=10.663 E(IMPR)=38.160 E(VDW )=71.920 E(ELEC)=43.683 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6910.709 E(kin)=6722.068 temperature=375.043 | | Etotal =-13632.778 grad(E)=29.938 E(BOND)=2303.173 E(ANGL)=1801.801 | | E(DIHE)=2869.899 E(IMPR)=309.211 E(VDW )=737.500 E(ELEC)=-21762.947 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=101.543 | | 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)=-6916.970 E(kin)=6731.257 temperature=375.555 | | Etotal =-13648.227 grad(E)=29.847 E(BOND)=2296.880 E(ANGL)=1781.512 | | E(DIHE)=2855.238 E(IMPR)=326.834 E(VDW )=685.763 E(ELEC)=-21711.507 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=104.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.570 E(kin)=48.794 temperature=2.722 | | Etotal =55.586 grad(E)=0.179 E(BOND)=41.448 E(ANGL)=26.561 | | E(DIHE)=6.341 E(IMPR)=16.186 E(VDW )=62.708 E(ELEC)=100.634 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=8.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6779.270 E(kin)=6754.418 temperature=376.848 | | Etotal =-13533.687 grad(E)=30.004 E(BOND)=2317.533 E(ANGL)=1803.311 | | E(DIHE)=2850.766 E(IMPR)=339.122 E(VDW )=701.166 E(ELEC)=-21658.246 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=98.121 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.560 E(kin)=54.535 temperature=3.043 | | Etotal =154.452 grad(E)=0.264 E(BOND)=49.338 E(ANGL)=45.319 | | E(DIHE)=9.846 E(IMPR)=31.782 E(VDW )=69.207 E(ELEC)=94.098 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=9.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6937.615 E(kin)=6660.001 temperature=371.580 | | Etotal =-13597.616 grad(E)=30.047 E(BOND)=2305.888 E(ANGL)=1798.925 | | E(DIHE)=2863.239 E(IMPR)=351.506 E(VDW )=791.181 E(ELEC)=-21821.789 | | E(HARM)=0.000 E(CDIH)=18.406 E(NCS )=0.000 E(NOE )=95.028 | | 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)=-6967.125 E(kin)=6723.852 temperature=375.142 | | Etotal =-13690.977 grad(E)=29.772 E(BOND)=2291.336 E(ANGL)=1778.955 | | E(DIHE)=2858.430 E(IMPR)=321.914 E(VDW )=723.636 E(ELEC)=-21783.089 | | E(HARM)=0.000 E(CDIH)=19.865 E(NCS )=0.000 E(NOE )=97.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.104 E(kin)=47.856 temperature=2.670 | | Etotal =51.221 grad(E)=0.144 E(BOND)=36.378 E(ANGL)=22.862 | | E(DIHE)=4.147 E(IMPR)=11.079 E(VDW )=25.870 E(ELEC)=34.060 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6841.888 E(kin)=6744.229 temperature=376.279 | | Etotal =-13586.117 grad(E)=29.927 E(BOND)=2308.800 E(ANGL)=1795.192 | | E(DIHE)=2853.321 E(IMPR)=333.386 E(VDW )=708.656 E(ELEC)=-21699.861 | | E(HARM)=0.000 E(CDIH)=16.315 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 150 steps ----------------------- | E(kin)+E(total)=170.264 E(kin)=54.348 temperature=3.032 | | Etotal =149.251 grad(E)=0.256 E(BOND)=47.079 E(ANGL)=40.929 | | E(DIHE)=9.133 E(IMPR)=27.931 E(VDW )=59.400 E(ELEC)=98.758 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=8.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6955.933 E(kin)=6742.042 temperature=376.157 | | Etotal =-13697.975 grad(E)=29.744 E(BOND)=2267.842 E(ANGL)=1773.093 | | E(DIHE)=2893.341 E(IMPR)=331.248 E(VDW )=741.765 E(ELEC)=-21818.747 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=101.756 | | 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)=-6923.877 E(kin)=6725.139 temperature=375.214 | | Etotal =-13649.015 grad(E)=29.842 E(BOND)=2292.786 E(ANGL)=1778.594 | | E(DIHE)=2883.813 E(IMPR)=323.479 E(VDW )=782.793 E(ELEC)=-21822.037 | | E(HARM)=0.000 E(CDIH)=16.269 E(NCS )=0.000 E(NOE )=95.288 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.040 E(kin)=25.505 temperature=1.423 | | Etotal =32.168 grad(E)=0.165 E(BOND)=36.814 E(ANGL)=23.448 | | E(DIHE)=8.018 E(IMPR)=11.430 E(VDW )=32.026 E(ELEC)=32.504 | | E(HARM)=0.000 E(CDIH)=3.071 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6862.385 E(kin)=6739.456 temperature=376.013 | | Etotal =-13601.842 grad(E)=29.905 E(BOND)=2304.797 E(ANGL)=1791.043 | | E(DIHE)=2860.944 E(IMPR)=330.909 E(VDW )=727.190 E(ELEC)=-21730.405 | | E(HARM)=0.000 E(CDIH)=16.304 E(NCS )=0.000 E(NOE )=97.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.905 E(kin)=49.460 temperature=2.759 | | Etotal =133.069 grad(E)=0.239 E(BOND)=45.269 E(ANGL)=38.020 | | E(DIHE)=15.905 E(IMPR)=25.222 E(VDW )=62.716 E(ELEC)=101.872 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.02615 0.00658 -0.00786 ang. mom. [amu A/ps] :-343374.24942 122545.86944 -35602.81827 kin. ener. [Kcal/mol] : 0.28340 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7277.543 E(kin)=6275.116 temperature=350.106 | | Etotal =-13552.658 grad(E)=29.707 E(BOND)=2231.732 E(ANGL)=1822.021 | | E(DIHE)=2893.341 E(IMPR)=463.747 E(VDW )=741.765 E(ELEC)=-21818.747 | | E(HARM)=0.000 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=101.756 | | 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 765437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7837.837 E(kin)=6367.717 temperature=355.273 | | Etotal =-14205.555 grad(E)=28.433 E(BOND)=2111.674 E(ANGL)=1688.315 | | E(DIHE)=2860.689 E(IMPR)=325.792 E(VDW )=649.965 E(ELEC)=-21954.751 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=102.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7633.142 E(kin)=6343.104 temperature=353.899 | | Etotal =-13976.246 grad(E)=29.029 E(BOND)=2171.143 E(ANGL)=1726.066 | | E(DIHE)=2872.099 E(IMPR)=338.818 E(VDW )=690.434 E(ELEC)=-21889.365 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=98.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.342 E(kin)=50.607 temperature=2.824 | | Etotal =147.666 grad(E)=0.288 E(BOND)=32.494 E(ANGL)=27.597 | | E(DIHE)=10.140 E(IMPR)=31.990 E(VDW )=21.650 E(ELEC)=56.291 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7919.549 E(kin)=6281.422 temperature=350.458 | | Etotal =-14200.971 grad(E)=28.828 E(BOND)=2206.437 E(ANGL)=1659.709 | | E(DIHE)=2863.190 E(IMPR)=316.400 E(VDW )=852.124 E(ELEC)=-22224.875 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=113.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7877.469 E(kin)=6282.047 temperature=350.493 | | Etotal =-14159.516 grad(E)=28.802 E(BOND)=2148.655 E(ANGL)=1696.458 | | E(DIHE)=2863.576 E(IMPR)=322.510 E(VDW )=739.509 E(ELEC)=-22040.873 | | E(HARM)=0.000 E(CDIH)=14.540 E(NCS )=0.000 E(NOE )=96.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.224 E(kin)=38.626 temperature=2.155 | | Etotal =44.937 grad(E)=0.283 E(BOND)=33.294 E(ANGL)=30.834 | | E(DIHE)=6.658 E(IMPR)=11.820 E(VDW )=64.325 E(ELEC)=102.142 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=9.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7755.306 E(kin)=6312.575 temperature=352.196 | | Etotal =-14067.881 grad(E)=28.916 E(BOND)=2159.899 E(ANGL)=1711.262 | | E(DIHE)=2867.838 E(IMPR)=330.664 E(VDW )=714.971 E(ELEC)=-21965.119 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=97.539 | | 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 100 steps ----------------------- | E(kin)+E(total)=174.144 E(kin)=54.392 temperature=3.035 | | Etotal =142.511 grad(E)=0.307 E(BOND)=34.765 E(ANGL)=32.792 | | E(DIHE)=9.578 E(IMPR)=25.456 E(VDW )=53.901 E(ELEC)=111.980 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=7.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7945.597 E(kin)=6219.884 temperature=347.025 | | Etotal =-14165.480 grad(E)=29.015 E(BOND)=2145.208 E(ANGL)=1692.976 | | E(DIHE)=2870.439 E(IMPR)=302.237 E(VDW )=865.607 E(ELEC)=-22147.427 | | E(HARM)=0.000 E(CDIH)=10.289 E(NCS )=0.000 E(NOE )=95.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7952.012 E(kin)=6275.152 temperature=350.108 | | Etotal =-14227.164 grad(E)=28.724 E(BOND)=2144.836 E(ANGL)=1696.707 | | E(DIHE)=2866.129 E(IMPR)=313.324 E(VDW )=838.225 E(ELEC)=-22205.948 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=103.698 | | 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)=12.403 E(kin)=28.063 temperature=1.566 | | Etotal =28.707 grad(E)=0.200 E(BOND)=28.513 E(ANGL)=26.805 | | E(DIHE)=6.840 E(IMPR)=11.227 E(VDW )=27.875 E(ELEC)=43.333 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7820.874 E(kin)=6300.101 temperature=351.500 | | Etotal =-14120.975 grad(E)=28.852 E(BOND)=2154.878 E(ANGL)=1706.410 | | E(DIHE)=2867.268 E(IMPR)=324.884 E(VDW )=756.056 E(ELEC)=-22045.395 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=99.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.903 E(kin)=50.459 temperature=2.815 | | Etotal =139.471 grad(E)=0.291 E(BOND)=33.573 E(ANGL)=31.677 | | E(DIHE)=8.798 E(IMPR)=23.256 E(VDW )=74.644 E(ELEC)=147.899 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8034.042 E(kin)=6270.660 temperature=349.857 | | Etotal =-14304.702 grad(E)=28.991 E(BOND)=2176.480 E(ANGL)=1669.813 | | E(DIHE)=2843.077 E(IMPR)=345.807 E(VDW )=802.852 E(ELEC)=-22247.527 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=95.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8004.521 E(kin)=6286.266 temperature=350.728 | | Etotal =-14290.787 grad(E)=28.669 E(BOND)=2139.893 E(ANGL)=1684.820 | | E(DIHE)=2854.378 E(IMPR)=332.788 E(VDW )=809.273 E(ELEC)=-22228.469 | | E(HARM)=0.000 E(CDIH)=13.201 E(NCS )=0.000 E(NOE )=103.329 | | 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)=41.483 E(kin)=35.718 temperature=1.993 | | Etotal =50.240 grad(E)=0.249 E(BOND)=30.387 E(ANGL)=24.257 | | E(DIHE)=7.761 E(IMPR)=11.118 E(VDW )=24.830 E(ELEC)=26.024 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7866.786 E(kin)=6296.642 temperature=351.307 | | Etotal =-14163.428 grad(E)=28.806 E(BOND)=2151.132 E(ANGL)=1701.012 | | E(DIHE)=2864.045 E(IMPR)=326.860 E(VDW )=769.360 E(ELEC)=-22091.164 | | E(HARM)=0.000 E(CDIH)=14.800 E(NCS )=0.000 E(NOE )=100.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.536 E(kin)=47.586 temperature=2.655 | | Etotal =143.621 grad(E)=0.292 E(BOND)=33.441 E(ANGL)=31.418 | | E(DIHE)=10.211 E(IMPR)=21.172 E(VDW )=69.742 E(ELEC)=151.192 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=7.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.02994 0.04056 -0.00959 ang. mom. [amu A/ps] :-230583.58263 289193.64281 -30144.53782 kin. ener. [Kcal/mol] : 0.94603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8263.177 E(kin)=5890.430 temperature=328.643 | | Etotal =-14153.607 grad(E)=29.034 E(BOND)=2140.238 E(ANGL)=1718.827 | | E(DIHE)=2843.077 E(IMPR)=484.130 E(VDW )=802.852 E(ELEC)=-22247.527 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=95.892 | | 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 772020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8883.967 E(kin)=5842.133 temperature=325.949 | | Etotal =-14726.099 grad(E)=28.312 E(BOND)=2091.402 E(ANGL)=1610.621 | | E(DIHE)=2860.751 E(IMPR)=303.922 E(VDW )=750.365 E(ELEC)=-22457.063 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=99.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8631.614 E(kin)=5900.994 temperature=329.233 | | Etotal =-14532.608 grad(E)=28.558 E(BOND)=2084.913 E(ANGL)=1650.810 | | E(DIHE)=2862.590 E(IMPR)=349.649 E(VDW )=757.132 E(ELEC)=-22351.348 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=102.188 | | 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)=176.637 E(kin)=45.973 temperature=2.565 | | Etotal =154.100 grad(E)=0.232 E(BOND)=42.830 E(ANGL)=47.888 | | E(DIHE)=7.482 E(IMPR)=33.860 E(VDW )=31.049 E(ELEC)=83.181 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8976.022 E(kin)=5815.146 temperature=324.443 | | Etotal =-14791.167 grad(E)=28.142 E(BOND)=2046.412 E(ANGL)=1612.074 | | E(DIHE)=2884.773 E(IMPR)=327.137 E(VDW )=886.174 E(ELEC)=-22657.183 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=92.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8923.291 E(kin)=5834.883 temperature=325.544 | | Etotal =-14758.175 grad(E)=28.241 E(BOND)=2054.900 E(ANGL)=1607.531 | | E(DIHE)=2869.101 E(IMPR)=315.477 E(VDW )=813.050 E(ELEC)=-22535.121 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=101.388 | | 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)=28.414 E(kin)=33.486 temperature=1.868 | | Etotal =43.735 grad(E)=0.156 E(BOND)=38.131 E(ANGL)=28.625 | | E(DIHE)=9.455 E(IMPR)=8.959 E(VDW )=30.020 E(ELEC)=69.493 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=5.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8777.453 E(kin)=5867.939 temperature=327.389 | | Etotal =-14645.391 grad(E)=28.400 E(BOND)=2069.907 E(ANGL)=1629.170 | | E(DIHE)=2865.846 E(IMPR)=332.563 E(VDW )=785.091 E(ELEC)=-22443.234 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=101.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.062 E(kin)=52.058 temperature=2.904 | | Etotal =159.843 grad(E)=0.253 E(BOND)=43.236 E(ANGL)=44.995 | | E(DIHE)=9.126 E(IMPR)=30.088 E(VDW )=41.404 E(ELEC)=119.655 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9057.149 E(kin)=5874.048 temperature=327.729 | | Etotal =-14931.197 grad(E)=27.698 E(BOND)=2047.897 E(ANGL)=1606.915 | | E(DIHE)=2871.646 E(IMPR)=299.150 E(VDW )=966.431 E(ELEC)=-22838.433 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=99.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9027.373 E(kin)=5835.564 temperature=325.582 | | Etotal =-14862.937 grad(E)=28.102 E(BOND)=2048.619 E(ANGL)=1604.431 | | E(DIHE)=2880.259 E(IMPR)=309.000 E(VDW )=953.354 E(ELEC)=-22767.298 | | E(HARM)=0.000 E(CDIH)=12.518 E(NCS )=0.000 E(NOE )=96.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.716 E(kin)=40.051 temperature=2.235 | | Etotal =46.527 grad(E)=0.265 E(BOND)=38.061 E(ANGL)=31.024 | | E(DIHE)=6.578 E(IMPR)=10.260 E(VDW )=46.415 E(ELEC)=59.544 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=6.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8860.760 E(kin)=5857.147 temperature=326.786 | | Etotal =-14717.907 grad(E)=28.301 E(BOND)=2062.811 E(ANGL)=1620.924 | | E(DIHE)=2870.650 E(IMPR)=324.708 E(VDW )=841.179 E(ELEC)=-22551.255 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=99.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.646 E(kin)=50.738 temperature=2.831 | | Etotal =168.142 grad(E)=0.293 E(BOND)=42.777 E(ANGL)=42.504 | | E(DIHE)=10.775 E(IMPR)=27.605 E(VDW )=90.292 E(ELEC)=184.564 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=6.680 | | 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 780122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9190.668 E(kin)=5886.008 temperature=328.397 | | Etotal =-15076.676 grad(E)=27.593 E(BOND)=2008.724 E(ANGL)=1558.232 | | E(DIHE)=2873.155 E(IMPR)=323.578 E(VDW )=890.600 E(ELEC)=-22836.553 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=95.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9162.878 E(kin)=5842.286 temperature=325.957 | | Etotal =-15005.164 grad(E)=27.901 E(BOND)=2037.583 E(ANGL)=1582.975 | | E(DIHE)=2872.875 E(IMPR)=315.426 E(VDW )=946.937 E(ELEC)=-22878.465 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=105.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.416 E(kin)=32.660 temperature=1.822 | | Etotal =36.523 grad(E)=0.242 E(BOND)=24.260 E(ANGL)=30.736 | | E(DIHE)=8.794 E(IMPR)=14.753 E(VDW )=32.838 E(ELEC)=36.077 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=5.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8936.289 E(kin)=5853.432 temperature=326.579 | | Etotal =-14789.721 grad(E)=28.201 E(BOND)=2056.504 E(ANGL)=1611.437 | | E(DIHE)=2871.206 E(IMPR)=322.388 E(VDW )=867.618 E(ELEC)=-22633.058 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=101.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.428 E(kin)=47.316 temperature=2.640 | | Etotal =192.378 grad(E)=0.330 E(BOND)=40.483 E(ANGL)=43.141 | | E(DIHE)=10.361 E(IMPR)=25.339 E(VDW )=92.093 E(ELEC)=214.355 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=6.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.08448 -0.00258 0.00944 ang. mom. [amu A/ps] : 127449.10364 160873.70907 53465.01962 kin. ener. [Kcal/mol] : 2.59849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9582.465 E(kin)=5356.998 temperature=298.882 | | Etotal =-14939.463 grad(E)=27.730 E(BOND)=1974.353 E(ANGL)=1602.761 | | E(DIHE)=2873.155 E(IMPR)=450.633 E(VDW )=890.600 E(ELEC)=-22836.553 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=95.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9955.695 E(kin)=5436.591 temperature=303.322 | | Etotal =-15392.285 grad(E)=26.838 E(BOND)=1892.003 E(ANGL)=1541.624 | | E(DIHE)=2873.427 E(IMPR)=305.130 E(VDW )=957.899 E(ELEC)=-23075.264 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=98.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9803.601 E(kin)=5423.977 temperature=302.619 | | Etotal =-15227.577 grad(E)=27.072 E(BOND)=1947.150 E(ANGL)=1540.414 | | E(DIHE)=2876.106 E(IMPR)=326.179 E(VDW )=929.832 E(ELEC)=-22957.231 | | E(HARM)=0.000 E(CDIH)=11.694 E(NCS )=0.000 E(NOE )=98.279 | | 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)=115.184 E(kin)=46.881 temperature=2.616 | | Etotal =109.337 grad(E)=0.319 E(BOND)=38.392 E(ANGL)=40.816 | | E(DIHE)=5.159 E(IMPR)=26.312 E(VDW )=34.253 E(ELEC)=85.826 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.602 | | 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 783105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10092.906 E(kin)=5359.403 temperature=299.016 | | Etotal =-15452.309 grad(E)=26.796 E(BOND)=1871.616 E(ANGL)=1487.913 | | E(DIHE)=2886.737 E(IMPR)=314.466 E(VDW )=1027.884 E(ELEC)=-23150.957 | | E(HARM)=0.000 E(CDIH)=13.513 E(NCS )=0.000 E(NOE )=96.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10069.350 E(kin)=5392.570 temperature=300.866 | | Etotal =-15461.920 grad(E)=26.779 E(BOND)=1924.276 E(ANGL)=1489.035 | | E(DIHE)=2877.744 E(IMPR)=311.766 E(VDW )=1000.314 E(ELEC)=-23175.470 | | E(HARM)=0.000 E(CDIH)=13.556 E(NCS )=0.000 E(NOE )=96.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.066 E(kin)=41.101 temperature=2.293 | | Etotal =45.191 grad(E)=0.188 E(BOND)=45.373 E(ANGL)=17.468 | | E(DIHE)=7.528 E(IMPR)=9.793 E(VDW )=21.648 E(ELEC)=49.866 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=5.642 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9936.475 E(kin)=5408.273 temperature=301.743 | | Etotal =-15344.749 grad(E)=26.925 E(BOND)=1935.713 E(ANGL)=1514.725 | | E(DIHE)=2876.925 E(IMPR)=318.972 E(VDW )=965.073 E(ELEC)=-23066.351 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=97.568 | | 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 100 steps ----------------------- | E(kin)+E(total)=158.935 E(kin)=46.799 temperature=2.611 | | Etotal =143.971 grad(E)=0.300 E(BOND)=43.556 E(ANGL)=40.565 | | E(DIHE)=6.505 E(IMPR)=21.120 E(VDW )=45.419 E(ELEC)=129.743 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=5.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10189.974 E(kin)=5351.002 temperature=298.547 | | Etotal =-15540.976 grad(E)=26.369 E(BOND)=1882.713 E(ANGL)=1487.588 | | E(DIHE)=2851.883 E(IMPR)=310.353 E(VDW )=968.532 E(ELEC)=-23151.392 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=94.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10111.022 E(kin)=5387.693 temperature=300.594 | | Etotal =-15498.715 grad(E)=26.735 E(BOND)=1917.730 E(ANGL)=1490.418 | | E(DIHE)=2867.554 E(IMPR)=304.009 E(VDW )=989.002 E(ELEC)=-23177.629 | | E(HARM)=0.000 E(CDIH)=15.961 E(NCS )=0.000 E(NOE )=94.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.775 E(kin)=40.473 temperature=2.258 | | Etotal =57.674 grad(E)=0.146 E(BOND)=35.566 E(ANGL)=26.897 | | E(DIHE)=12.553 E(IMPR)=11.116 E(VDW )=30.933 E(ELEC)=35.777 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=2.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9994.658 E(kin)=5401.413 temperature=301.360 | | Etotal =-15396.071 grad(E)=26.862 E(BOND)=1929.719 E(ANGL)=1506.622 | | E(DIHE)=2873.801 E(IMPR)=313.985 E(VDW )=973.050 E(ELEC)=-23103.443 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=96.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.364 E(kin)=45.828 temperature=2.557 | | Etotal =142.110 grad(E)=0.274 E(BOND)=41.932 E(ANGL)=38.333 | | E(DIHE)=10.012 E(IMPR)=19.705 E(VDW )=42.679 E(ELEC)=120.003 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=4.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10134.796 E(kin)=5350.722 temperature=298.532 | | Etotal =-15485.518 grad(E)=26.815 E(BOND)=1924.972 E(ANGL)=1467.721 | | E(DIHE)=2871.197 E(IMPR)=315.804 E(VDW )=987.223 E(ELEC)=-23163.623 | | E(HARM)=0.000 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=99.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10147.855 E(kin)=5371.613 temperature=299.697 | | Etotal =-15519.468 grad(E)=26.658 E(BOND)=1920.795 E(ANGL)=1481.758 | | E(DIHE)=2860.499 E(IMPR)=310.387 E(VDW )=983.948 E(ELEC)=-23186.142 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=100.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.762 E(kin)=26.373 temperature=1.471 | | Etotal =25.859 grad(E)=0.172 E(BOND)=41.603 E(ANGL)=29.389 | | E(DIHE)=5.985 E(IMPR)=12.766 E(VDW )=14.025 E(ELEC)=34.236 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10032.957 E(kin)=5393.963 temperature=300.944 | | Etotal =-15426.920 grad(E)=26.811 E(BOND)=1927.488 E(ANGL)=1500.406 | | E(DIHE)=2870.476 E(IMPR)=313.085 E(VDW )=975.774 E(ELEC)=-23124.118 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=97.373 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.128 E(kin)=43.767 temperature=2.442 | | Etotal =134.791 grad(E)=0.267 E(BOND)=42.028 E(ANGL)=37.867 | | E(DIHE)=10.831 E(IMPR)=18.286 E(VDW )=37.915 E(ELEC)=111.247 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=5.555 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.00937 0.00760 -0.00852 ang. mom. [amu A/ps] : 249505.89024-276675.83491 -405.64316 kin. ener. [Kcal/mol] : 0.07832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10483.348 E(kin)=4885.484 temperature=272.575 | | Etotal =-15368.832 grad(E)=27.077 E(BOND)=1894.552 E(ANGL)=1511.078 | | E(DIHE)=2871.197 E(IMPR)=419.554 E(VDW )=987.223 E(ELEC)=-23163.623 | | E(HARM)=0.000 E(CDIH)=11.322 E(NCS )=0.000 E(NOE )=99.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10929.548 E(kin)=4977.368 temperature=277.701 | | Etotal =-15906.916 grad(E)=26.170 E(BOND)=1793.634 E(ANGL)=1364.115 | | E(DIHE)=2876.743 E(IMPR)=296.949 E(VDW )=918.904 E(ELEC)=-23275.398 | | E(HARM)=0.000 E(CDIH)=13.219 E(NCS )=0.000 E(NOE )=104.917 | | 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)=-10769.157 E(kin)=4985.315 temperature=278.145 | | Etotal =-15754.472 grad(E)=26.262 E(BOND)=1883.635 E(ANGL)=1393.282 | | E(DIHE)=2863.953 E(IMPR)=307.767 E(VDW )=910.707 E(ELEC)=-23227.276 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=103.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.476 E(kin)=54.638 temperature=3.048 | | Etotal =108.456 grad(E)=0.259 E(BOND)=42.840 E(ANGL)=38.230 | | E(DIHE)=6.632 E(IMPR)=26.500 E(VDW )=45.541 E(ELEC)=51.316 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=9.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11075.119 E(kin)=4928.978 temperature=275.001 | | Etotal =-16004.097 grad(E)=26.184 E(BOND)=1841.928 E(ANGL)=1355.018 | | E(DIHE)=2882.505 E(IMPR)=298.844 E(VDW )=1108.034 E(ELEC)=-23605.009 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=104.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11004.521 E(kin)=4946.542 temperature=275.981 | | Etotal =-15951.063 grad(E)=25.942 E(BOND)=1854.007 E(ANGL)=1376.527 | | E(DIHE)=2879.844 E(IMPR)=285.871 E(VDW )=1006.611 E(ELEC)=-23460.511 | | E(HARM)=0.000 E(CDIH)=11.034 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)=45.524 E(kin)=37.177 temperature=2.074 | | Etotal =59.916 grad(E)=0.284 E(BOND)=39.857 E(ANGL)=21.893 | | E(DIHE)=6.088 E(IMPR)=14.866 E(VDW )=63.080 E(ELEC)=120.021 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=4.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10886.839 E(kin)=4965.929 temperature=277.063 | | Etotal =-15852.768 grad(E)=26.102 E(BOND)=1868.821 E(ANGL)=1384.904 | | E(DIHE)=2871.898 E(IMPR)=296.819 E(VDW )=958.659 E(ELEC)=-23343.894 | | E(HARM)=0.000 E(CDIH)=10.567 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 100 steps ----------------------- | E(kin)+E(total)=152.536 E(kin)=50.592 temperature=2.823 | | Etotal =131.675 grad(E)=0.316 E(BOND)=43.947 E(ANGL)=32.258 | | E(DIHE)=10.181 E(IMPR)=24.114 E(VDW )=72.979 E(ELEC)=148.724 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=8.364 | | 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 785955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11178.884 E(kin)=4988.185 temperature=278.305 | | Etotal =-16167.069 grad(E)=25.564 E(BOND)=1800.924 E(ANGL)=1304.832 | | E(DIHE)=2868.311 E(IMPR)=275.216 E(VDW )=1130.164 E(ELEC)=-23658.987 | | E(HARM)=0.000 E(CDIH)=14.272 E(NCS )=0.000 E(NOE )=98.201 | | 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)=-11157.670 E(kin)=4942.044 temperature=275.730 | | Etotal =-16099.714 grad(E)=25.731 E(BOND)=1844.769 E(ANGL)=1360.546 | | E(DIHE)=2878.045 E(IMPR)=285.030 E(VDW )=1105.431 E(ELEC)=-23690.055 | | E(HARM)=0.000 E(CDIH)=12.361 E(NCS )=0.000 E(NOE )=104.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.399 E(kin)=31.519 temperature=1.759 | | Etotal =42.786 grad(E)=0.183 E(BOND)=45.078 E(ANGL)=26.756 | | E(DIHE)=6.938 E(IMPR)=16.186 E(VDW )=10.093 E(ELEC)=44.184 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=6.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10977.116 E(kin)=4957.967 temperature=276.619 | | Etotal =-15935.083 grad(E)=25.978 E(BOND)=1860.803 E(ANGL)=1376.785 | | E(DIHE)=2873.947 E(IMPR)=292.889 E(VDW )=1007.583 E(ELEC)=-23459.281 | | E(HARM)=0.000 E(CDIH)=11.165 E(NCS )=0.000 E(NOE )=101.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.802 E(kin)=46.522 temperature=2.596 | | Etotal =160.377 grad(E)=0.329 E(BOND)=45.754 E(ANGL)=32.622 | | E(DIHE)=9.672 E(IMPR)=22.491 E(VDW )=91.497 E(ELEC)=205.000 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=8.045 | | 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 786598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11169.132 E(kin)=4927.404 temperature=274.914 | | Etotal =-16096.537 grad(E)=25.628 E(BOND)=1857.830 E(ANGL)=1350.679 | | E(DIHE)=2902.949 E(IMPR)=307.665 E(VDW )=1084.517 E(ELEC)=-23698.406 | | E(HARM)=0.000 E(CDIH)=10.787 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11186.198 E(kin)=4926.131 temperature=274.843 | | Etotal =-16112.329 grad(E)=25.705 E(BOND)=1842.259 E(ANGL)=1353.923 | | E(DIHE)=2870.657 E(IMPR)=292.189 E(VDW )=1089.063 E(ELEC)=-23666.030 | | E(HARM)=0.000 E(CDIH)=9.594 E(NCS )=0.000 E(NOE )=96.014 | | 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)=13.859 E(kin)=23.436 temperature=1.308 | | Etotal =26.789 grad(E)=0.145 E(BOND)=33.540 E(ANGL)=25.529 | | E(DIHE)=11.354 E(IMPR)=12.300 E(VDW )=20.172 E(ELEC)=36.179 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11029.387 E(kin)=4950.008 temperature=276.175 | | Etotal =-15979.395 grad(E)=25.910 E(BOND)=1856.167 E(ANGL)=1371.069 | | E(DIHE)=2873.125 E(IMPR)=292.714 E(VDW )=1027.953 E(ELEC)=-23510.968 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=99.772 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.253 E(kin)=44.165 temperature=2.464 | | Etotal =159.250 grad(E)=0.317 E(BOND)=43.770 E(ANGL)=32.544 | | E(DIHE)=10.218 E(IMPR)=20.428 E(VDW )=87.323 E(ELEC)=199.652 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00467 -0.00636 0.03252 ang. mom. [amu A/ps] : 43038.09787-108821.96935 -49566.19449 kin. ener. [Kcal/mol] : 0.40232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11517.153 E(kin)=4466.106 temperature=249.176 | | Etotal =-15983.259 grad(E)=26.071 E(BOND)=1830.244 E(ANGL)=1390.835 | | E(DIHE)=2902.949 E(IMPR)=408.372 E(VDW )=1084.517 E(ELEC)=-23698.406 | | E(HARM)=0.000 E(CDIH)=10.787 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 | ------------------------------------------------------------------------------- NBONDS: found 787456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12064.263 E(kin)=4546.573 temperature=253.666 | | Etotal =-16610.836 grad(E)=24.828 E(BOND)=1724.538 E(ANGL)=1232.914 | | E(DIHE)=2870.505 E(IMPR)=282.784 E(VDW )=1115.244 E(ELEC)=-23956.050 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=107.833 | | 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)=-11830.795 E(kin)=4549.154 temperature=253.810 | | Etotal =-16379.949 grad(E)=25.235 E(BOND)=1789.626 E(ANGL)=1287.857 | | E(DIHE)=2879.380 E(IMPR)=284.793 E(VDW )=1089.439 E(ELEC)=-23814.038 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=94.055 | | 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)=165.134 E(kin)=39.273 temperature=2.191 | | Etotal =150.736 grad(E)=0.274 E(BOND)=32.134 E(ANGL)=34.631 | | E(DIHE)=12.255 E(IMPR)=21.322 E(VDW )=21.203 E(ELEC)=103.713 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12209.835 E(kin)=4472.768 temperature=249.548 | | Etotal =-16682.603 grad(E)=24.789 E(BOND)=1713.477 E(ANGL)=1244.015 | | E(DIHE)=2856.938 E(IMPR)=262.893 E(VDW )=1172.269 E(ELEC)=-24040.970 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=96.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12140.723 E(kin)=4496.785 temperature=250.888 | | Etotal =-16637.508 grad(E)=24.817 E(BOND)=1749.297 E(ANGL)=1257.981 | | E(DIHE)=2874.751 E(IMPR)=274.165 E(VDW )=1131.965 E(ELEC)=-24037.175 | | E(HARM)=0.000 E(CDIH)=9.260 E(NCS )=0.000 E(NOE )=102.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.617 E(kin)=29.443 temperature=1.643 | | Etotal =42.515 grad(E)=0.109 E(BOND)=28.850 E(ANGL)=20.481 | | E(DIHE)=7.459 E(IMPR)=12.627 E(VDW )=19.222 E(ELEC)=47.751 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11985.759 E(kin)=4522.970 temperature=252.349 | | Etotal =-16508.729 grad(E)=25.026 E(BOND)=1769.462 E(ANGL)=1272.919 | | E(DIHE)=2877.065 E(IMPR)=279.479 E(VDW )=1110.702 E(ELEC)=-23925.607 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=98.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.483 E(kin)=43.477 temperature=2.426 | | Etotal =169.849 grad(E)=0.295 E(BOND)=36.593 E(ANGL)=32.133 | | E(DIHE)=10.405 E(IMPR)=18.310 E(VDW )=29.354 E(ELEC)=137.716 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=8.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12231.826 E(kin)=4513.599 temperature=251.826 | | Etotal =-16745.425 grad(E)=24.495 E(BOND)=1710.008 E(ANGL)=1195.205 | | E(DIHE)=2874.111 E(IMPR)=276.359 E(VDW )=1211.946 E(ELEC)=-24128.281 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=103.632 | | 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)=-12250.079 E(kin)=4484.502 temperature=250.203 | | Etotal =-16734.581 grad(E)=24.660 E(BOND)=1744.628 E(ANGL)=1222.588 | | E(DIHE)=2870.624 E(IMPR)=273.573 E(VDW )=1184.916 E(ELEC)=-24138.421 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=97.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.069 E(kin)=29.071 temperature=1.622 | | Etotal =33.264 grad(E)=0.180 E(BOND)=28.672 E(ANGL)=25.846 | | E(DIHE)=6.881 E(IMPR)=8.791 E(VDW )=24.068 E(ELEC)=39.981 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=7.126 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12073.866 E(kin)=4510.147 temperature=251.634 | | Etotal =-16584.013 grad(E)=24.904 E(BOND)=1761.184 E(ANGL)=1256.142 | | E(DIHE)=2874.918 E(IMPR)=277.510 E(VDW )=1135.440 E(ELEC)=-23996.545 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=97.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.964 E(kin)=43.252 temperature=2.413 | | Etotal =175.888 grad(E)=0.314 E(BOND)=36.108 E(ANGL)=38.392 | | E(DIHE)=9.858 E(IMPR)=16.032 E(VDW )=44.626 E(ELEC)=152.450 | | E(HARM)=0.000 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12222.524 E(kin)=4469.045 temperature=249.340 | | Etotal =-16691.568 grad(E)=24.487 E(BOND)=1730.997 E(ANGL)=1221.090 | | E(DIHE)=2880.288 E(IMPR)=270.210 E(VDW )=1173.805 E(ELEC)=-24072.791 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=97.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12239.773 E(kin)=4477.968 temperature=249.838 | | Etotal =-16717.742 grad(E)=24.712 E(BOND)=1750.967 E(ANGL)=1226.134 | | E(DIHE)=2871.518 E(IMPR)=279.224 E(VDW )=1147.563 E(ELEC)=-24098.419 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=96.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.177 E(kin)=24.085 temperature=1.344 | | Etotal =25.377 grad(E)=0.127 E(BOND)=29.049 E(ANGL)=23.256 | | E(DIHE)=6.126 E(IMPR)=10.198 E(VDW )=50.354 E(ELEC)=48.236 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=3.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12115.343 E(kin)=4502.102 temperature=251.185 | | Etotal =-16617.445 grad(E)=24.856 E(BOND)=1758.630 E(ANGL)=1248.640 | | E(DIHE)=2874.068 E(IMPR)=277.939 E(VDW )=1138.471 E(ELEC)=-24022.013 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=97.521 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.942 E(kin)=41.740 temperature=2.329 | | Etotal =163.452 grad(E)=0.291 E(BOND)=34.762 E(ANGL)=37.544 | | E(DIHE)=9.189 E(IMPR)=14.809 E(VDW )=46.422 E(ELEC)=141.274 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00827 0.02595 -0.02148 ang. mom. [amu A/ps] : -34822.02340 -72662.88309 40816.30295 kin. ener. [Kcal/mol] : 0.43219 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12636.772 E(kin)=3954.337 temperature=220.623 | | Etotal =-16591.108 grad(E)=25.041 E(BOND)=1703.374 E(ANGL)=1260.942 | | E(DIHE)=2880.288 E(IMPR)=358.440 E(VDW )=1173.805 E(ELEC)=-24072.791 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=97.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13129.777 E(kin)=4062.033 temperature=226.632 | | Etotal =-17191.809 grad(E)=23.942 E(BOND)=1624.943 E(ANGL)=1147.323 | | E(DIHE)=2848.687 E(IMPR)=268.058 E(VDW )=1221.035 E(ELEC)=-24416.835 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=99.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12935.840 E(kin)=4095.102 temperature=228.477 | | Etotal =-17030.942 grad(E)=24.097 E(BOND)=1674.722 E(ANGL)=1164.739 | | E(DIHE)=2866.096 E(IMPR)=272.659 E(VDW )=1131.761 E(ELEC)=-24249.310 | | E(HARM)=0.000 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=97.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.021 E(kin)=42.539 temperature=2.373 | | Etotal =156.505 grad(E)=0.296 E(BOND)=32.089 E(ANGL)=38.400 | | E(DIHE)=8.431 E(IMPR)=17.152 E(VDW )=49.784 E(ELEC)=106.540 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=3.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13355.523 E(kin)=4038.106 temperature=225.297 | | Etotal =-17393.629 grad(E)=23.547 E(BOND)=1612.982 E(ANGL)=1139.458 | | E(DIHE)=2860.483 E(IMPR)=247.864 E(VDW )=1207.501 E(ELEC)=-24571.947 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=103.332 | | 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)=-13259.156 E(kin)=4059.703 temperature=226.502 | | Etotal =-17318.859 grad(E)=23.622 E(BOND)=1645.974 E(ANGL)=1129.261 | | E(DIHE)=2859.923 E(IMPR)=254.433 E(VDW )=1212.176 E(ELEC)=-24528.892 | | E(HARM)=0.000 E(CDIH)=9.455 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.203 E(kin)=21.804 temperature=1.216 | | Etotal =58.908 grad(E)=0.142 E(BOND)=23.701 E(ANGL)=19.907 | | E(DIHE)=7.358 E(IMPR)=12.088 E(VDW )=8.394 E(ELEC)=43.768 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=5.927 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13097.498 E(kin)=4077.402 temperature=227.490 | | Etotal =-17174.901 grad(E)=23.860 E(BOND)=1660.348 E(ANGL)=1147.000 | | E(DIHE)=2863.009 E(IMPR)=263.546 E(VDW )=1171.969 E(ELEC)=-24389.101 | | E(HARM)=0.000 E(CDIH)=10.160 E(NCS )=0.000 E(NOE )=98.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.289 E(kin)=38.154 temperature=2.129 | | Etotal =186.295 grad(E)=0.332 E(BOND)=31.660 E(ANGL)=35.357 | | E(DIHE)=8.493 E(IMPR)=17.412 E(VDW )=53.769 E(ELEC)=161.786 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13374.196 E(kin)=4008.891 temperature=223.667 | | Etotal =-17383.087 grad(E)=23.643 E(BOND)=1619.334 E(ANGL)=1152.248 | | E(DIHE)=2859.162 E(IMPR)=254.615 E(VDW )=1238.014 E(ELEC)=-24625.358 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=109.299 | | 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)=-13372.914 E(kin)=4034.846 temperature=225.115 | | Etotal =-17407.760 grad(E)=23.453 E(BOND)=1639.317 E(ANGL)=1118.558 | | E(DIHE)=2862.193 E(IMPR)=249.794 E(VDW )=1261.827 E(ELEC)=-24648.275 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=99.627 | | 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)=13.132 E(kin)=18.102 temperature=1.010 | | Etotal =20.711 grad(E)=0.137 E(BOND)=22.264 E(ANGL)=14.970 | | E(DIHE)=4.432 E(IMPR)=7.504 E(VDW )=25.073 E(ELEC)=36.874 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13189.304 E(kin)=4063.217 temperature=226.698 | | Etotal =-17252.521 grad(E)=23.724 E(BOND)=1653.338 E(ANGL)=1137.519 | | E(DIHE)=2862.737 E(IMPR)=258.962 E(VDW )=1201.921 E(ELEC)=-24475.493 | | E(HARM)=0.000 E(CDIH)=9.839 E(NCS )=0.000 E(NOE )=98.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.095 E(kin)=38.499 temperature=2.148 | | Etotal =187.963 grad(E)=0.341 E(BOND)=30.524 E(ANGL)=32.983 | | E(DIHE)=7.402 E(IMPR)=16.215 E(VDW )=62.700 E(ELEC)=181.190 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13364.113 E(kin)=4073.856 temperature=227.292 | | Etotal =-17437.969 grad(E)=23.430 E(BOND)=1635.496 E(ANGL)=1120.542 | | E(DIHE)=2877.508 E(IMPR)=248.077 E(VDW )=1298.209 E(ELEC)=-24719.174 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=90.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13351.917 E(kin)=4032.372 temperature=224.977 | | Etotal =-17384.288 grad(E)=23.501 E(BOND)=1639.777 E(ANGL)=1122.330 | | E(DIHE)=2870.213 E(IMPR)=252.594 E(VDW )=1294.273 E(ELEC)=-24667.599 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=96.665 | | 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)=11.151 E(kin)=20.269 temperature=1.131 | | Etotal =21.178 grad(E)=0.126 E(BOND)=19.231 E(ANGL)=17.014 | | E(DIHE)=4.857 E(IMPR)=10.385 E(VDW )=18.775 E(ELEC)=25.152 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=7.396 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13229.957 E(kin)=4055.506 temperature=226.268 | | Etotal =-17285.463 grad(E)=23.668 E(BOND)=1649.948 E(ANGL)=1133.722 | | E(DIHE)=2864.606 E(IMPR)=257.370 E(VDW )=1225.009 E(ELEC)=-24523.519 | | E(HARM)=0.000 E(CDIH)=9.244 E(NCS )=0.000 E(NOE )=98.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=198.411 E(kin)=37.319 temperature=2.082 | | Etotal =172.815 grad(E)=0.317 E(BOND)=28.736 E(ANGL)=30.521 | | E(DIHE)=7.581 E(IMPR)=15.224 E(VDW )=68.086 E(ELEC)=178.046 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.02549 -0.02144 -0.01900 ang. mom. [amu A/ps] : -31192.06357 177156.95926 179279.32670 kin. ener. [Kcal/mol] : 0.52834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13832.806 E(kin)=3573.272 temperature=199.363 | | Etotal =-17406.078 grad(E)=23.564 E(BOND)=1611.126 E(ANGL)=1157.694 | | E(DIHE)=2877.508 E(IMPR)=267.186 E(VDW )=1298.209 E(ELEC)=-24719.174 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=90.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14319.093 E(kin)=3618.425 temperature=201.882 | | Etotal =-17937.518 grad(E)=22.451 E(BOND)=1515.973 E(ANGL)=1025.777 | | E(DIHE)=2883.305 E(IMPR)=244.547 E(VDW )=1367.886 E(ELEC)=-25088.729 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=108.029 | | 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)=-14110.682 E(kin)=3645.038 temperature=203.367 | | Etotal =-17755.721 grad(E)=22.705 E(BOND)=1563.880 E(ANGL)=1061.003 | | E(DIHE)=2875.503 E(IMPR)=241.423 E(VDW )=1350.171 E(ELEC)=-24945.224 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=89.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.125 E(kin)=28.809 temperature=1.607 | | Etotal =124.401 grad(E)=0.239 E(BOND)=27.758 E(ANGL)=25.050 | | E(DIHE)=4.342 E(IMPR)=10.487 E(VDW )=41.072 E(ELEC)=126.969 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=6.640 | | 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 799081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14342.640 E(kin)=3574.788 temperature=199.447 | | Etotal =-17917.428 grad(E)=22.357 E(BOND)=1554.022 E(ANGL)=1030.494 | | E(DIHE)=2869.704 E(IMPR)=214.913 E(VDW )=1387.812 E(ELEC)=-25077.758 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=96.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14350.565 E(kin)=3586.075 temperature=200.077 | | Etotal =-17936.641 grad(E)=22.324 E(BOND)=1539.130 E(ANGL)=1025.126 | | E(DIHE)=2877.206 E(IMPR)=226.747 E(VDW )=1398.751 E(ELEC)=-25109.323 | | E(HARM)=0.000 E(CDIH)=10.453 E(NCS )=0.000 E(NOE )=95.270 | | 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)=8.617 E(kin)=17.265 temperature=0.963 | | Etotal =16.807 grad(E)=0.115 E(BOND)=23.922 E(ANGL)=12.962 | | E(DIHE)=4.803 E(IMPR)=9.083 E(VDW )=20.031 E(ELEC)=28.784 | | E(HARM)=0.000 E(CDIH)=2.628 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 100 steps ----------------------------- | E(kin)+E(total)=-14230.624 E(kin)=3615.557 temperature=201.722 | | Etotal =-17846.181 grad(E)=22.514 E(BOND)=1551.505 E(ANGL)=1043.064 | | E(DIHE)=2876.354 E(IMPR)=234.085 E(VDW )=1374.461 E(ELEC)=-25027.274 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=92.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.245 E(kin)=37.857 temperature=2.112 | | Etotal =126.736 grad(E)=0.267 E(BOND)=28.715 E(ANGL)=26.824 | | E(DIHE)=4.657 E(IMPR)=12.251 E(VDW )=40.424 E(ELEC)=123.316 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14434.950 E(kin)=3579.708 temperature=199.722 | | Etotal =-18014.658 grad(E)=22.323 E(BOND)=1539.348 E(ANGL)=1017.642 | | E(DIHE)=2861.042 E(IMPR)=224.582 E(VDW )=1397.281 E(ELEC)=-25157.557 | | E(HARM)=0.000 E(CDIH)=12.736 E(NCS )=0.000 E(NOE )=90.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14385.164 E(kin)=3596.597 temperature=200.664 | | Etotal =-17981.761 grad(E)=22.252 E(BOND)=1546.149 E(ANGL)=1010.907 | | E(DIHE)=2874.059 E(IMPR)=226.522 E(VDW )=1384.763 E(ELEC)=-25127.805 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=94.714 | | 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)=31.350 E(kin)=14.202 temperature=0.792 | | Etotal =34.732 grad(E)=0.138 E(BOND)=23.257 E(ANGL)=17.918 | | E(DIHE)=7.516 E(IMPR)=7.937 E(VDW )=11.811 E(ELEC)=33.827 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14282.137 E(kin)=3609.237 temperature=201.369 | | Etotal =-17891.374 grad(E)=22.427 E(BOND)=1549.720 E(ANGL)=1032.345 | | E(DIHE)=2875.589 E(IMPR)=231.564 E(VDW )=1377.895 E(ELEC)=-25060.784 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=93.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.317 E(kin)=33.205 temperature=1.853 | | Etotal =123.268 grad(E)=0.263 E(BOND)=27.136 E(ANGL)=28.575 | | E(DIHE)=5.870 E(IMPR)=11.565 E(VDW )=34.051 E(ELEC)=112.984 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14383.843 E(kin)=3565.984 temperature=198.956 | | Etotal =-17949.826 grad(E)=22.330 E(BOND)=1598.558 E(ANGL)=1044.263 | | E(DIHE)=2853.445 E(IMPR)=233.252 E(VDW )=1447.944 E(ELEC)=-25221.762 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=86.707 | | 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)=-14418.171 E(kin)=3578.005 temperature=199.627 | | Etotal =-17996.177 grad(E)=22.213 E(BOND)=1542.863 E(ANGL)=1031.389 | | E(DIHE)=2856.260 E(IMPR)=229.452 E(VDW )=1418.479 E(ELEC)=-25178.107 | | E(HARM)=0.000 E(CDIH)=9.503 E(NCS )=0.000 E(NOE )=93.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.296 E(kin)=17.727 temperature=0.989 | | Etotal =28.930 grad(E)=0.159 E(BOND)=24.280 E(ANGL)=21.525 | | E(DIHE)=4.703 E(IMPR)=11.900 E(VDW )=18.750 E(ELEC)=27.186 | | E(HARM)=0.000 E(CDIH)=1.620 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 200 steps ----------------------------- | E(kin)+E(total)=-14316.146 E(kin)=3601.429 temperature=200.934 | | Etotal =-17917.575 grad(E)=22.373 E(BOND)=1548.006 E(ANGL)=1032.106 | | E(DIHE)=2870.757 E(IMPR)=231.036 E(VDW )=1388.041 E(ELEC)=-25090.115 | | E(HARM)=0.000 E(CDIH)=9.347 E(NCS )=0.000 E(NOE )=93.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.925 E(kin)=32.991 temperature=1.841 | | Etotal =116.897 grad(E)=0.258 E(BOND)=26.617 E(ANGL)=26.988 | | E(DIHE)=10.071 E(IMPR)=11.686 E(VDW )=35.585 E(ELEC)=111.084 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=6.882 | | 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] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00199 -0.01612 0.01783 ang. mom. [amu A/ps] : -42730.98438 86851.54944 1950.26772 kin. ener. [Kcal/mol] : 0.20896 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14801.304 E(kin)=3128.882 temperature=174.569 | | Etotal =-17930.185 grad(E)=22.380 E(BOND)=1575.286 E(ANGL)=1078.782 | | E(DIHE)=2853.445 E(IMPR)=241.646 E(VDW )=1447.944 E(ELEC)=-25221.762 | | E(HARM)=0.000 E(CDIH)=7.767 E(NCS )=0.000 E(NOE )=86.707 | | 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 803297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15330.664 E(kin)=3160.184 temperature=176.315 | | Etotal =-18490.848 grad(E)=20.978 E(BOND)=1474.497 E(ANGL)=940.016 | | E(DIHE)=2846.166 E(IMPR)=207.528 E(VDW )=1388.602 E(ELEC)=-25455.912 | | E(HARM)=0.000 E(CDIH)=8.660 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15114.075 E(kin)=3201.169 temperature=178.602 | | Etotal =-18315.244 grad(E)=21.464 E(BOND)=1488.348 E(ANGL)=971.469 | | E(DIHE)=2850.477 E(IMPR)=215.975 E(VDW )=1392.806 E(ELEC)=-25337.140 | | E(HARM)=0.000 E(CDIH)=8.049 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.583 E(kin)=38.431 temperature=2.144 | | Etotal =156.313 grad(E)=0.336 E(BOND)=27.715 E(ANGL)=41.607 | | E(DIHE)=5.319 E(IMPR)=11.627 E(VDW )=19.407 E(ELEC)=78.171 | | E(HARM)=0.000 E(CDIH)=1.334 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 803834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15395.583 E(kin)=3126.100 temperature=174.414 | | Etotal =-18521.683 grad(E)=21.025 E(BOND)=1483.753 E(ANGL)=912.761 | | E(DIHE)=2865.800 E(IMPR)=192.692 E(VDW )=1448.800 E(ELEC)=-25529.203 | | E(HARM)=0.000 E(CDIH)=10.510 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15381.611 E(kin)=3143.947 temperature=175.410 | | Etotal =-18525.557 grad(E)=21.046 E(BOND)=1454.664 E(ANGL)=915.247 | | E(DIHE)=2861.437 E(IMPR)=200.377 E(VDW )=1422.674 E(ELEC)=-25484.025 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=96.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.826 E(kin)=14.918 temperature=0.832 | | Etotal =17.750 grad(E)=0.102 E(BOND)=18.197 E(ANGL)=15.746 | | E(DIHE)=7.501 E(IMPR)=8.753 E(VDW )=28.459 E(ELEC)=40.599 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=4.281 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15247.843 E(kin)=3172.558 temperature=177.006 | | Etotal =-18420.401 grad(E)=21.255 E(BOND)=1471.506 E(ANGL)=943.358 | | E(DIHE)=2855.957 E(IMPR)=208.176 E(VDW )=1407.740 E(ELEC)=-25410.583 | | E(HARM)=0.000 E(CDIH)=8.005 E(NCS )=0.000 E(NOE )=95.439 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.621 E(kin)=40.845 temperature=2.279 | | Etotal =153.077 grad(E)=0.325 E(BOND)=28.867 E(ANGL)=42.187 | | E(DIHE)=8.504 E(IMPR)=12.912 E(VDW )=28.571 E(ELEC)=96.297 | | E(HARM)=0.000 E(CDIH)=1.239 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 805594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15497.469 E(kin)=3136.177 temperature=174.976 | | Etotal =-18633.646 grad(E)=20.712 E(BOND)=1462.118 E(ANGL)=933.511 | | E(DIHE)=2861.182 E(IMPR)=191.736 E(VDW )=1518.750 E(ELEC)=-25697.107 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=88.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15456.839 E(kin)=3149.275 temperature=175.707 | | Etotal =-18606.114 grad(E)=20.928 E(BOND)=1450.488 E(ANGL)=915.218 | | E(DIHE)=2860.549 E(IMPR)=201.286 E(VDW )=1504.467 E(ELEC)=-25635.409 | | E(HARM)=0.000 E(CDIH)=9.042 E(NCS )=0.000 E(NOE )=88.246 | | 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)=36.741 E(kin)=16.416 temperature=0.916 | | Etotal =34.473 grad(E)=0.116 E(BOND)=20.470 E(ANGL)=15.461 | | E(DIHE)=3.710 E(IMPR)=8.445 E(VDW )=39.465 E(ELEC)=60.174 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=2.526 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15317.508 E(kin)=3164.797 temperature=176.573 | | Etotal =-18482.305 grad(E)=21.146 E(BOND)=1464.500 E(ANGL)=933.978 | | E(DIHE)=2857.488 E(IMPR)=205.879 E(VDW )=1439.982 E(ELEC)=-25485.525 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=93.041 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.973 E(kin)=36.367 temperature=2.029 | | Etotal =153.890 grad(E)=0.314 E(BOND)=28.167 E(ANGL)=37.976 | | E(DIHE)=7.582 E(IMPR)=12.061 E(VDW )=56.058 E(ELEC)=136.462 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=5.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15493.574 E(kin)=3169.900 temperature=176.858 | | Etotal =-18663.474 grad(E)=20.629 E(BOND)=1430.296 E(ANGL)=910.730 | | E(DIHE)=2860.018 E(IMPR)=198.541 E(VDW )=1460.402 E(ELEC)=-25620.485 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=91.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15483.953 E(kin)=3136.987 temperature=175.021 | | Etotal =-18620.941 grad(E)=20.890 E(BOND)=1446.869 E(ANGL)=915.532 | | E(DIHE)=2862.682 E(IMPR)=200.181 E(VDW )=1468.108 E(ELEC)=-25607.623 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=86.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.636 E(kin)=18.264 temperature=1.019 | | Etotal =20.870 grad(E)=0.158 E(BOND)=17.707 E(ANGL)=14.973 | | E(DIHE)=3.660 E(IMPR)=7.552 E(VDW )=41.901 E(ELEC)=50.250 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15359.120 E(kin)=3157.845 temperature=176.185 | | Etotal =-18516.964 grad(E)=21.082 E(BOND)=1460.093 E(ANGL)=929.366 | | E(DIHE)=2858.786 E(IMPR)=204.455 E(VDW )=1447.014 E(ELEC)=-25516.049 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=91.491 | | 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)=171.817 E(kin)=34.933 temperature=1.949 | | Etotal =146.541 grad(E)=0.304 E(BOND)=27.050 E(ANGL)=34.662 | | E(DIHE)=7.178 E(IMPR)=11.378 E(VDW )=54.260 E(ELEC)=131.882 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=6.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.01273 0.00393 0.01950 ang. mom. [amu A/ps] : 139016.05419 -64784.38027 156462.19745 kin. ener. [Kcal/mol] : 0.20047 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15919.027 E(kin)=2711.825 temperature=151.300 | | Etotal =-18630.852 grad(E)=20.771 E(BOND)=1420.504 E(ANGL)=943.248 | | E(DIHE)=2860.018 E(IMPR)=208.436 E(VDW )=1460.402 E(ELEC)=-25620.485 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=91.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16394.106 E(kin)=2702.529 temperature=150.782 | | Etotal =-19096.635 grad(E)=19.694 E(BOND)=1332.136 E(ANGL)=847.099 | | E(DIHE)=2852.542 E(IMPR)=188.274 E(VDW )=1528.820 E(ELEC)=-25943.360 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=90.446 | | 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)=-16207.557 E(kin)=2746.306 temperature=153.224 | | Etotal =-18953.864 grad(E)=19.886 E(BOND)=1360.218 E(ANGL)=859.340 | | E(DIHE)=2860.012 E(IMPR)=191.914 E(VDW )=1460.983 E(ELEC)=-25786.454 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=92.449 | | 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)=147.305 E(kin)=30.263 temperature=1.688 | | Etotal =127.421 grad(E)=0.318 E(BOND)=26.814 E(ANGL)=26.840 | | E(DIHE)=5.048 E(IMPR)=7.415 E(VDW )=40.319 E(ELEC)=118.593 | | E(HARM)=0.000 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=4.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16469.647 E(kin)=2669.899 temperature=148.961 | | Etotal =-19139.546 grad(E)=19.412 E(BOND)=1382.821 E(ANGL)=824.877 | | E(DIHE)=2849.649 E(IMPR)=177.114 E(VDW )=1612.567 E(ELEC)=-26091.755 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=96.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16434.061 E(kin)=2696.751 temperature=150.459 | | Etotal =-19130.813 grad(E)=19.471 E(BOND)=1348.390 E(ANGL)=827.511 | | E(DIHE)=2850.499 E(IMPR)=184.295 E(VDW )=1590.990 E(ELEC)=-26028.819 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=88.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.379 E(kin)=16.071 temperature=0.897 | | Etotal =26.876 grad(E)=0.144 E(BOND)=24.759 E(ANGL)=13.077 | | E(DIHE)=3.069 E(IMPR)=6.694 E(VDW )=28.106 E(ELEC)=49.995 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16320.809 E(kin)=2721.529 temperature=151.842 | | Etotal =-19042.338 grad(E)=19.679 E(BOND)=1354.304 E(ANGL)=843.426 | | E(DIHE)=2855.255 E(IMPR)=188.105 E(VDW )=1525.987 E(ELEC)=-25907.637 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=90.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.754 E(kin)=34.655 temperature=1.934 | | Etotal =127.699 grad(E)=0.322 E(BOND)=26.476 E(ANGL)=26.438 | | E(DIHE)=6.331 E(IMPR)=8.025 E(VDW )=73.711 E(ELEC)=151.549 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16490.883 E(kin)=2702.994 temperature=150.808 | | Etotal =-19193.877 grad(E)=19.244 E(BOND)=1338.992 E(ANGL)=847.090 | | E(DIHE)=2835.421 E(IMPR)=195.648 E(VDW )=1593.540 E(ELEC)=-26097.239 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=86.428 | | 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)=-16485.795 E(kin)=2691.866 temperature=150.187 | | Etotal =-19177.661 grad(E)=19.349 E(BOND)=1337.783 E(ANGL)=830.720 | | E(DIHE)=2849.605 E(IMPR)=179.521 E(VDW )=1611.833 E(ELEC)=-26089.110 | | E(HARM)=0.000 E(CDIH)=7.466 E(NCS )=0.000 E(NOE )=94.523 | | 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)=10.506 E(kin)=16.183 temperature=0.903 | | Etotal =17.588 grad(E)=0.172 E(BOND)=20.467 E(ANGL)=17.197 | | E(DIHE)=5.750 E(IMPR)=5.655 E(VDW )=22.501 E(ELEC)=24.168 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16375.805 E(kin)=2711.641 temperature=151.290 | | Etotal =-19087.446 grad(E)=19.569 E(BOND)=1348.797 E(ANGL)=839.190 | | E(DIHE)=2853.372 E(IMPR)=185.243 E(VDW )=1554.602 E(ELEC)=-25968.128 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=91.845 | | 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 150 steps ----------------------- | E(kin)+E(total)=148.497 E(kin)=32.916 temperature=1.836 | | Etotal =122.653 grad(E)=0.321 E(BOND)=25.838 E(ANGL)=24.504 | | E(DIHE)=6.696 E(IMPR)=8.365 E(VDW )=73.679 E(ELEC)=151.077 | | E(HARM)=0.000 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=5.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16556.886 E(kin)=2700.700 temperature=150.680 | | Etotal =-19257.586 grad(E)=19.158 E(BOND)=1374.537 E(ANGL)=815.151 | | E(DIHE)=2844.864 E(IMPR)=195.237 E(VDW )=1582.008 E(ELEC)=-26172.243 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=94.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16523.253 E(kin)=2696.675 temperature=150.455 | | Etotal =-19219.929 grad(E)=19.266 E(BOND)=1338.705 E(ANGL)=833.171 | | E(DIHE)=2842.287 E(IMPR)=183.370 E(VDW )=1570.816 E(ELEC)=-26092.236 | | E(HARM)=0.000 E(CDIH)=8.777 E(NCS )=0.000 E(NOE )=95.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.665 E(kin)=12.932 temperature=0.722 | | Etotal =22.092 grad(E)=0.148 E(BOND)=17.926 E(ANGL)=15.074 | | E(DIHE)=4.621 E(IMPR)=6.461 E(VDW )=11.418 E(ELEC)=25.391 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16412.667 E(kin)=2707.900 temperature=151.081 | | Etotal =-19120.566 grad(E)=19.493 E(BOND)=1346.274 E(ANGL)=837.685 | | E(DIHE)=2850.601 E(IMPR)=184.775 E(VDW )=1558.655 E(ELEC)=-25999.155 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=92.679 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.851 E(kin)=29.940 temperature=1.670 | | Etotal =121.226 grad(E)=0.316 E(BOND)=24.497 E(ANGL)=22.670 | | E(DIHE)=7.874 E(IMPR)=7.973 E(VDW )=64.446 E(ELEC)=142.012 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=5.277 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.00076 -0.02362 -0.00559 ang. mom. [amu A/ps] :-224345.54635-195153.77748-123200.40968 kin. ener. [Kcal/mol] : 0.21191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16975.996 E(kin)=2246.336 temperature=125.329 | | Etotal =-19222.332 grad(E)=19.344 E(BOND)=1374.537 E(ANGL)=844.385 | | E(DIHE)=2844.864 E(IMPR)=201.257 E(VDW )=1582.008 E(ELEC)=-26172.243 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=94.921 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 814479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17435.186 E(kin)=2253.443 temperature=125.726 | | Etotal =-19688.629 grad(E)=17.782 E(BOND)=1276.035 E(ANGL)=732.277 | | E(DIHE)=2848.890 E(IMPR)=171.327 E(VDW )=1607.677 E(ELEC)=-26418.661 | | E(HARM)=0.000 E(CDIH)=8.197 E(NCS )=0.000 E(NOE )=85.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17253.359 E(kin)=2296.103 temperature=128.106 | | Etotal =-19549.462 grad(E)=18.165 E(BOND)=1262.881 E(ANGL)=756.122 | | E(DIHE)=2848.403 E(IMPR)=175.908 E(VDW )=1585.386 E(ELEC)=-26280.304 | | E(HARM)=0.000 E(CDIH)=8.818 E(NCS )=0.000 E(NOE )=93.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.330 E(kin)=29.779 temperature=1.661 | | Etotal =121.420 grad(E)=0.321 E(BOND)=27.300 E(ANGL)=27.559 | | E(DIHE)=3.082 E(IMPR)=5.988 E(VDW )=9.763 E(ELEC)=89.267 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.879 | | 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 814771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17519.422 E(kin)=2240.056 temperature=124.979 | | Etotal =-19759.478 grad(E)=17.309 E(BOND)=1279.739 E(ANGL)=703.522 | | E(DIHE)=2849.040 E(IMPR)=170.370 E(VDW )=1722.044 E(ELEC)=-26579.224 | | E(HARM)=0.000 E(CDIH)=8.306 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17486.734 E(kin)=2249.563 temperature=125.509 | | Etotal =-19736.297 grad(E)=17.721 E(BOND)=1239.819 E(ANGL)=731.822 | | E(DIHE)=2847.871 E(IMPR)=163.567 E(VDW )=1709.349 E(ELEC)=-26529.274 | | E(HARM)=0.000 E(CDIH)=8.312 E(NCS )=0.000 E(NOE )=92.236 | | 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)=30.533 E(kin)=18.548 temperature=1.035 | | Etotal =31.926 grad(E)=0.217 E(BOND)=26.736 E(ANGL)=14.176 | | E(DIHE)=3.990 E(IMPR)=7.033 E(VDW )=44.116 E(ELEC)=68.987 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=3.197 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17370.046 E(kin)=2272.833 temperature=126.808 | | Etotal =-19642.880 grad(E)=17.943 E(BOND)=1251.350 E(ANGL)=743.972 | | E(DIHE)=2848.137 E(IMPR)=169.738 E(VDW )=1647.368 E(ELEC)=-26404.789 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=92.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.688 E(kin)=34.013 temperature=1.898 | | Etotal =128.872 grad(E)=0.352 E(BOND)=29.377 E(ANGL)=25.057 | | E(DIHE)=3.575 E(IMPR)=8.985 E(VDW )=69.732 E(ELEC)=147.853 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=3.596 | | 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 815784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17534.671 E(kin)=2250.806 temperature=125.579 | | Etotal =-19785.477 grad(E)=17.620 E(BOND)=1252.330 E(ANGL)=704.639 | | E(DIHE)=2854.030 E(IMPR)=171.193 E(VDW )=1729.633 E(ELEC)=-26597.311 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=91.896 | | 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)=-17523.036 E(kin)=2243.512 temperature=125.172 | | Etotal =-19766.549 grad(E)=17.617 E(BOND)=1236.430 E(ANGL)=726.554 | | E(DIHE)=2843.908 E(IMPR)=163.506 E(VDW )=1710.499 E(ELEC)=-26545.102 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=90.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.074 E(kin)=18.527 temperature=1.034 | | Etotal =20.704 grad(E)=0.256 E(BOND)=22.289 E(ANGL)=16.473 | | E(DIHE)=5.287 E(IMPR)=6.979 E(VDW )=13.619 E(ELEC)=30.513 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17421.043 E(kin)=2263.060 temperature=126.262 | | Etotal =-19684.103 grad(E)=17.834 E(BOND)=1246.377 E(ANGL)=738.166 | | E(DIHE)=2846.727 E(IMPR)=167.661 E(VDW )=1668.412 E(ELEC)=-26451.560 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=91.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.517 E(kin)=32.814 temperature=1.831 | | Etotal =120.886 grad(E)=0.358 E(BOND)=28.114 E(ANGL)=24.009 | | E(DIHE)=4.670 E(IMPR)=8.870 E(VDW )=64.724 E(ELEC)=138.777 | | E(HARM)=0.000 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=3.621 | | 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 816792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17513.759 E(kin)=2193.456 temperature=122.379 | | Etotal =-19707.215 grad(E)=18.069 E(BOND)=1265.733 E(ANGL)=755.812 | | E(DIHE)=2849.699 E(IMPR)=162.228 E(VDW )=1631.890 E(ELEC)=-26468.725 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=90.309 | | 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)=-17529.365 E(kin)=2237.283 temperature=124.824 | | Etotal =-19766.648 grad(E)=17.599 E(BOND)=1234.990 E(ANGL)=720.181 | | E(DIHE)=2846.513 E(IMPR)=167.998 E(VDW )=1692.473 E(ELEC)=-26525.044 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=89.387 | | 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)=6.637 E(kin)=20.054 temperature=1.119 | | Etotal =21.766 grad(E)=0.251 E(BOND)=25.178 E(ANGL)=18.673 | | E(DIHE)=4.161 E(IMPR)=5.886 E(VDW )=45.269 E(ELEC)=54.531 | | E(HARM)=0.000 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=2.862 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17448.123 E(kin)=2256.616 temperature=125.903 | | Etotal =-19704.739 grad(E)=17.775 E(BOND)=1243.530 E(ANGL)=733.670 | | E(DIHE)=2846.674 E(IMPR)=167.745 E(VDW )=1674.427 E(ELEC)=-26469.931 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=91.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.508 E(kin)=32.135 temperature=1.793 | | Etotal =111.158 grad(E)=0.350 E(BOND)=27.850 E(ANGL)=24.086 | | E(DIHE)=4.549 E(IMPR)=8.228 E(VDW )=61.341 E(ELEC)=127.280 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.01325 0.00398 0.01451 ang. mom. [amu A/ps] : 23980.28974 43189.93082 -30251.36617 kin. ener. [Kcal/mol] : 0.14440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17872.444 E(kin)=1809.347 temperature=100.948 | | Etotal =-19681.791 grad(E)=18.210 E(BOND)=1265.733 E(ANGL)=781.236 | | E(DIHE)=2849.699 E(IMPR)=162.228 E(VDW )=1631.890 E(ELEC)=-26468.725 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=90.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18433.965 E(kin)=1828.273 temperature=102.004 | | Etotal =-20262.237 grad(E)=16.071 E(BOND)=1157.517 E(ANGL)=614.378 | | E(DIHE)=2857.419 E(IMPR)=147.687 E(VDW )=1644.394 E(ELEC)=-26777.105 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=85.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18233.508 E(kin)=1860.680 temperature=103.812 | | Etotal =-20094.188 grad(E)=16.531 E(BOND)=1162.730 E(ANGL)=655.549 | | E(DIHE)=2850.611 E(IMPR)=151.170 E(VDW )=1621.998 E(ELEC)=-26631.058 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=88.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.582 E(kin)=39.335 temperature=2.195 | | Etotal =138.935 grad(E)=0.433 E(BOND)=27.430 E(ANGL)=35.652 | | E(DIHE)=3.262 E(IMPR)=4.690 E(VDW )=19.899 E(ELEC)=111.259 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18519.008 E(kin)=1810.222 temperature=100.997 | | Etotal =-20329.229 grad(E)=15.765 E(BOND)=1150.931 E(ANGL)=603.676 | | E(DIHE)=2851.865 E(IMPR)=150.129 E(VDW )=1793.263 E(ELEC)=-26973.847 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=87.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18485.874 E(kin)=1802.003 temperature=100.539 | | Etotal =-20287.878 grad(E)=16.004 E(BOND)=1141.185 E(ANGL)=624.562 | | E(DIHE)=2848.328 E(IMPR)=142.750 E(VDW )=1753.716 E(ELEC)=-26894.308 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=88.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.750 E(kin)=15.106 temperature=0.843 | | Etotal =21.606 grad(E)=0.213 E(BOND)=23.511 E(ANGL)=14.646 | | E(DIHE)=3.591 E(IMPR)=5.710 E(VDW )=48.375 E(ELEC)=67.217 | | E(HARM)=0.000 E(CDIH)=1.715 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18359.691 E(kin)=1831.341 temperature=102.176 | | Etotal =-20191.033 grad(E)=16.268 E(BOND)=1151.957 E(ANGL)=640.056 | | E(DIHE)=2849.470 E(IMPR)=146.960 E(VDW )=1687.857 E(ELEC)=-26762.683 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=88.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.063 E(kin)=41.815 temperature=2.333 | | Etotal =138.794 grad(E)=0.431 E(BOND)=27.724 E(ANGL)=31.350 | | E(DIHE)=3.615 E(IMPR)=6.710 E(VDW )=75.534 E(ELEC)=160.541 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18510.860 E(kin)=1800.116 temperature=100.433 | | Etotal =-20310.976 grad(E)=15.846 E(BOND)=1143.893 E(ANGL)=613.905 | | E(DIHE)=2849.549 E(IMPR)=140.959 E(VDW )=1779.642 E(ELEC)=-26942.127 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=95.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18533.544 E(kin)=1791.181 temperature=99.935 | | Etotal =-20324.725 grad(E)=15.909 E(BOND)=1135.859 E(ANGL)=624.990 | | E(DIHE)=2844.090 E(IMPR)=141.905 E(VDW )=1788.543 E(ELEC)=-26959.210 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=91.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.567 E(kin)=11.972 temperature=0.668 | | Etotal =17.857 grad(E)=0.128 E(BOND)=23.482 E(ANGL)=12.924 | | E(DIHE)=3.877 E(IMPR)=5.550 E(VDW )=8.000 E(ELEC)=24.637 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18417.642 E(kin)=1817.955 temperature=101.429 | | Etotal =-20235.597 grad(E)=16.148 E(BOND)=1146.591 E(ANGL)=635.034 | | E(DIHE)=2847.676 E(IMPR)=145.275 E(VDW )=1721.419 E(ELEC)=-26828.192 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=89.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.926 E(kin)=39.646 temperature=2.212 | | Etotal =130.080 grad(E)=0.397 E(BOND)=27.456 E(ANGL)=27.592 | | E(DIHE)=4.490 E(IMPR)=6.779 E(VDW )=77.960 E(ELEC)=161.144 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=3.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18519.203 E(kin)=1795.069 temperature=100.152 | | Etotal =-20314.272 grad(E)=15.985 E(BOND)=1147.281 E(ANGL)=647.857 | | E(DIHE)=2845.932 E(IMPR)=149.812 E(VDW )=1785.389 E(ELEC)=-26983.117 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=84.026 | | 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)=-18507.980 E(kin)=1793.486 temperature=100.064 | | Etotal =-20301.465 grad(E)=15.949 E(BOND)=1139.988 E(ANGL)=627.285 | | E(DIHE)=2846.216 E(IMPR)=146.622 E(VDW )=1764.684 E(ELEC)=-26921.917 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=87.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.425 E(kin)=7.130 temperature=0.398 | | Etotal =9.965 grad(E)=0.064 E(BOND)=20.821 E(ANGL)=11.908 | | E(DIHE)=2.814 E(IMPR)=5.620 E(VDW )=8.626 E(ELEC)=28.815 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=3.149 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18440.227 E(kin)=1811.837 temperature=101.087 | | Etotal =-20252.064 grad(E)=16.098 E(BOND)=1144.940 E(ANGL)=633.096 | | E(DIHE)=2847.311 E(IMPR)=145.612 E(VDW )=1732.235 E(ELEC)=-26851.623 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=89.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.125 E(kin)=36.109 temperature=2.015 | | Etotal =116.314 grad(E)=0.356 E(BOND)=26.113 E(ANGL)=24.854 | | E(DIHE)=4.183 E(IMPR)=6.535 E(VDW )=70.199 E(ELEC)=146.049 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.00123 0.00999 0.02705 ang. mom. [amu A/ps] : 36960.09477 26275.46951 72715.99543 kin. ener. [Kcal/mol] : 0.29936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18978.602 E(kin)=1335.670 temperature=74.521 | | Etotal =-20314.272 grad(E)=15.985 E(BOND)=1147.281 E(ANGL)=647.857 | | E(DIHE)=2845.932 E(IMPR)=149.812 E(VDW )=1785.389 E(ELEC)=-26983.117 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=84.026 | | 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 822560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19431.670 E(kin)=1371.477 temperature=76.518 | | Etotal =-20803.147 grad(E)=13.811 E(BOND)=1029.583 E(ANGL)=542.443 | | E(DIHE)=2834.855 E(IMPR)=119.625 E(VDW )=1783.411 E(ELEC)=-27211.508 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=93.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19266.248 E(kin)=1399.668 temperature=78.091 | | Etotal =-20665.915 grad(E)=14.255 E(BOND)=1049.252 E(ANGL)=550.438 | | E(DIHE)=2836.690 E(IMPR)=130.495 E(VDW )=1751.273 E(ELEC)=-27078.863 | | E(HARM)=0.000 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=88.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.993 E(kin)=33.190 temperature=1.852 | | Etotal =116.499 grad(E)=0.451 E(BOND)=22.422 E(ANGL)=22.940 | | E(DIHE)=7.203 E(IMPR)=4.628 E(VDW )=14.297 E(ELEC)=76.018 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=3.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19504.468 E(kin)=1358.199 temperature=75.778 | | Etotal =-20862.667 grad(E)=13.435 E(BOND)=1046.246 E(ANGL)=507.555 | | E(DIHE)=2837.444 E(IMPR)=132.775 E(VDW )=1853.606 E(ELEC)=-27335.171 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=90.021 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19474.323 E(kin)=1352.585 temperature=75.464 | | Etotal =-20826.909 grad(E)=13.746 E(BOND)=1028.388 E(ANGL)=534.738 | | E(DIHE)=2833.728 E(IMPR)=122.711 E(VDW )=1843.098 E(ELEC)=-27283.959 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=88.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.219 E(kin)=14.965 temperature=0.835 | | Etotal =21.215 grad(E)=0.245 E(BOND)=18.943 E(ANGL)=14.356 | | E(DIHE)=2.615 E(IMPR)=5.524 E(VDW )=25.305 E(ELEC)=41.729 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=4.101 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19370.286 E(kin)=1376.126 temperature=76.778 | | Etotal =-20746.412 grad(E)=14.000 E(BOND)=1038.820 E(ANGL)=542.588 | | E(DIHE)=2835.209 E(IMPR)=126.603 E(VDW )=1797.185 E(ELEC)=-27181.411 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=88.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.122 E(kin)=34.885 temperature=1.946 | | Etotal =116.150 grad(E)=0.443 E(BOND)=23.230 E(ANGL)=20.683 | | E(DIHE)=5.618 E(IMPR)=6.412 E(VDW )=50.302 E(ELEC)=119.483 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19483.428 E(kin)=1354.138 temperature=75.551 | | Etotal =-20837.565 grad(E)=13.570 E(BOND)=1028.585 E(ANGL)=516.972 | | E(DIHE)=2848.571 E(IMPR)=122.190 E(VDW )=1889.634 E(ELEC)=-27339.274 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=90.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19500.919 E(kin)=1341.689 temperature=74.857 | | Etotal =-20842.608 grad(E)=13.676 E(BOND)=1029.990 E(ANGL)=525.942 | | E(DIHE)=2842.044 E(IMPR)=121.724 E(VDW )=1879.613 E(ELEC)=-27338.137 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=91.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.839 E(kin)=11.634 temperature=0.649 | | Etotal =15.029 grad(E)=0.176 E(BOND)=16.315 E(ANGL)=10.779 | | E(DIHE)=4.336 E(IMPR)=5.128 E(VDW )=7.653 E(ELEC)=18.816 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=2.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19413.830 E(kin)=1364.647 temperature=76.137 | | Etotal =-20778.477 grad(E)=13.892 E(BOND)=1035.876 E(ANGL)=537.040 | | E(DIHE)=2837.487 E(IMPR)=124.977 E(VDW )=1824.661 E(ELEC)=-27233.653 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=89.344 | | 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)=132.892 E(kin)=33.466 temperature=1.867 | | Etotal =105.477 grad(E)=0.406 E(BOND)=21.582 E(ANGL)=19.634 | | E(DIHE)=6.139 E(IMPR)=6.439 E(VDW )=56.712 E(ELEC)=122.857 | | E(HARM)=0.000 E(CDIH)=1.360 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 | ------------------------------------------------------------------------------- NBONDS: found 824364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19465.397 E(kin)=1331.815 temperature=74.306 | | Etotal =-20797.213 grad(E)=13.936 E(BOND)=1033.344 E(ANGL)=544.552 | | E(DIHE)=2842.958 E(IMPR)=130.317 E(VDW )=1827.648 E(ELEC)=-27264.011 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=82.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19482.643 E(kin)=1341.901 temperature=74.868 | | Etotal =-20824.544 grad(E)=13.711 E(BOND)=1029.231 E(ANGL)=529.355 | | E(DIHE)=2843.789 E(IMPR)=120.970 E(VDW )=1837.402 E(ELEC)=-27279.165 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=88.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.669 E(kin)=7.179 temperature=0.401 | | Etotal =11.041 grad(E)=0.110 E(BOND)=13.945 E(ANGL)=11.164 | | E(DIHE)=3.150 E(IMPR)=4.913 E(VDW )=23.584 E(ELEC)=36.116 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=3.813 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19431.033 E(kin)=1358.961 temperature=75.820 | | Etotal =-20789.994 grad(E)=13.847 E(BOND)=1034.215 E(ANGL)=535.118 | | E(DIHE)=2839.063 E(IMPR)=123.975 E(VDW )=1827.847 E(ELEC)=-27245.031 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=89.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.916 E(kin)=30.820 temperature=1.720 | | Etotal =93.662 grad(E)=0.364 E(BOND)=20.156 E(ANGL)=18.203 | | E(DIHE)=6.180 E(IMPR)=6.336 E(VDW )=50.810 E(ELEC)=109.704 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : -0.02049 -0.01334 -0.00034 ang. mom. [amu A/ps] : 442.20192 -58985.46648 -16302.98184 kin. ener. [Kcal/mol] : 0.21484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19886.938 E(kin)=910.275 temperature=50.787 | | Etotal =-20797.213 grad(E)=13.936 E(BOND)=1033.344 E(ANGL)=544.552 | | E(DIHE)=2842.958 E(IMPR)=130.317 E(VDW )=1827.648 E(ELEC)=-27264.011 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=82.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20398.280 E(kin)=911.906 temperature=50.878 | | Etotal =-21310.186 grad(E)=11.311 E(BOND)=942.659 E(ANGL)=441.844 | | E(DIHE)=2839.997 E(IMPR)=99.818 E(VDW )=1872.600 E(ELEC)=-27598.450 | | E(HARM)=0.000 E(CDIH)=4.161 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20213.754 E(kin)=958.131 temperature=53.457 | | Etotal =-21171.885 grad(E)=11.867 E(BOND)=943.306 E(ANGL)=461.028 | | E(DIHE)=2840.450 E(IMPR)=103.030 E(VDW )=1819.621 E(ELEC)=-27429.433 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=84.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.733 E(kin)=36.095 temperature=2.014 | | Etotal =131.094 grad(E)=0.597 E(BOND)=21.115 E(ANGL)=26.862 | | E(DIHE)=2.023 E(IMPR)=6.643 E(VDW )=27.766 E(ELEC)=108.478 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=1.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20468.836 E(kin)=903.002 temperature=50.381 | | Etotal =-21371.838 grad(E)=10.953 E(BOND)=952.531 E(ANGL)=423.418 | | E(DIHE)=2833.741 E(IMPR)=103.909 E(VDW )=1928.401 E(ELEC)=-27704.962 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=86.896 | | 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)=-20433.683 E(kin)=904.316 temperature=50.454 | | Etotal =-21337.999 grad(E)=11.228 E(BOND)=925.305 E(ANGL)=433.767 | | E(DIHE)=2835.684 E(IMPR)=101.269 E(VDW )=1907.327 E(ELEC)=-27633.879 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=88.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.709 E(kin)=9.989 temperature=0.557 | | Etotal =23.199 grad(E)=0.222 E(BOND)=14.934 E(ANGL)=11.345 | | E(DIHE)=2.482 E(IMPR)=4.040 E(VDW )=13.361 E(ELEC)=31.792 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=2.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20323.719 E(kin)=931.224 temperature=51.956 | | Etotal =-21254.942 grad(E)=11.547 E(BOND)=934.306 E(ANGL)=447.398 | | E(DIHE)=2838.067 E(IMPR)=102.149 E(VDW )=1863.474 E(ELEC)=-27531.656 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=86.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.812 E(kin)=37.754 temperature=2.106 | | Etotal =125.540 grad(E)=0.552 E(BOND)=20.383 E(ANGL)=24.717 | | E(DIHE)=3.287 E(IMPR)=5.568 E(VDW )=48.967 E(ELEC)=129.764 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=2.957 | | 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 824895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20471.352 E(kin)=903.302 temperature=50.398 | | Etotal =-21374.655 grad(E)=11.004 E(BOND)=923.731 E(ANGL)=435.008 | | E(DIHE)=2824.328 E(IMPR)=99.478 E(VDW )=1877.098 E(ELEC)=-27629.149 | | E(HARM)=0.000 E(CDIH)=5.793 E(NCS )=0.000 E(NOE )=89.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20468.064 E(kin)=896.628 temperature=50.025 | | Etotal =-21364.692 grad(E)=11.128 E(BOND)=919.762 E(ANGL)=436.785 | | E(DIHE)=2829.136 E(IMPR)=101.898 E(VDW )=1911.279 E(ELEC)=-27654.297 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=85.896 | | 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)=3.546 E(kin)=8.068 temperature=0.450 | | Etotal =8.659 grad(E)=0.142 E(BOND)=13.151 E(ANGL)=6.953 | | E(DIHE)=2.771 E(IMPR)=2.738 E(VDW )=16.989 E(ELEC)=21.832 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=1.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20371.834 E(kin)=919.692 temperature=51.312 | | Etotal =-21291.525 grad(E)=11.408 E(BOND)=929.458 E(ANGL)=443.860 | | E(DIHE)=2835.090 E(IMPR)=102.066 E(VDW )=1879.409 E(ELEC)=-27572.536 | | E(HARM)=0.000 E(CDIH)=4.860 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.731 E(kin)=35.184 temperature=1.963 | | Etotal =114.929 grad(E)=0.499 E(BOND)=19.535 E(ANGL)=21.176 | | E(DIHE)=5.243 E(IMPR)=4.814 E(VDW )=46.932 E(ELEC)=121.355 | | E(HARM)=0.000 E(CDIH)=0.979 E(NCS )=0.000 E(NOE )=2.676 | | 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 826521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20416.396 E(kin)=878.538 temperature=49.016 | | Etotal =-21294.933 grad(E)=11.438 E(BOND)=945.373 E(ANGL)=443.230 | | E(DIHE)=2836.391 E(IMPR)=107.067 E(VDW )=1936.803 E(ELEC)=-27655.591 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=85.323 | | 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)=-20449.903 E(kin)=889.085 temperature=49.604 | | Etotal =-21338.988 grad(E)=11.174 E(BOND)=922.659 E(ANGL)=437.452 | | E(DIHE)=2828.038 E(IMPR)=101.023 E(VDW )=1887.665 E(ELEC)=-27608.312 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=86.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.955 E(kin)=6.622 temperature=0.369 | | Etotal =20.267 grad(E)=0.106 E(BOND)=11.746 E(ANGL)=8.045 | | E(DIHE)=5.018 E(IMPR)=3.212 E(VDW )=22.888 E(ELEC)=19.820 | | E(HARM)=0.000 E(CDIH)=0.665 E(NCS )=0.000 E(NOE )=2.995 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20391.351 E(kin)=912.040 temperature=50.885 | | Etotal =-21303.391 grad(E)=11.349 E(BOND)=927.758 E(ANGL)=442.258 | | E(DIHE)=2833.327 E(IMPR)=101.805 E(VDW )=1881.473 E(ELEC)=-27581.480 | | E(HARM)=0.000 E(CDIH)=5.030 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.930 E(kin)=33.392 temperature=1.863 | | Etotal =102.135 grad(E)=0.447 E(BOND)=18.149 E(ANGL)=18.979 | | E(DIHE)=6.020 E(IMPR)=4.491 E(VDW )=42.376 E(ELEC)=106.693 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.775 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> angle (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 6013 SELRPN: 979 atoms have been selected out of 6013 SELRPN: 979 atoms have been selected out of 6013 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 SELRPN: 6013 atoms have been selected out of 6013 PARRDR> !VAL: stereo CB PARRDR> improper (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 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 SELRPN: 10 atoms have been selected out of 6013 PARRDR> !THR: stereo CB PARRDR> improper (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 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 SELRPN: 7 atoms have been selected out of 6013 PARRDR> !LEU: stereo CG PARRDR> improper (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 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 SELRPN: 12 atoms have been selected out of 6013 PARRDR> !ILE: chirality CB PARRDR> improper (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 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 SELRPN: 5 atoms have been selected out of 6013 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 119 atoms have been selected out of 6013 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 SELRPN: 124 atoms have been selected out of 6013 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 6013 atoms have been selected out of 6013 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 18039 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.01040 -0.01266 -0.00413 ang. mom. [amu A/ps] : -27520.04952 -34213.09612 -80959.09669 kin. ener. [Kcal/mol] : 0.10258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20844.179 E(kin)=450.755 temperature=25.149 | | Etotal =-21294.933 grad(E)=11.438 E(BOND)=945.373 E(ANGL)=443.230 | | E(DIHE)=2836.391 E(IMPR)=107.067 E(VDW )=1936.803 E(ELEC)=-27655.591 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=85.323 | | 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 827205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21356.195 E(kin)=470.036 temperature=26.225 | | Etotal =-21826.231 grad(E)=7.808 E(BOND)=824.169 E(ANGL)=340.004 | | E(DIHE)=2820.082 E(IMPR)=82.564 E(VDW )=1926.962 E(ELEC)=-27909.839 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=85.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21173.278 E(kin)=510.560 temperature=28.486 | | Etotal =-21683.838 grad(E)=8.577 E(BOND)=836.539 E(ANGL)=361.184 | | E(DIHE)=2827.249 E(IMPR)=87.102 E(VDW )=1904.625 E(ELEC)=-27789.453 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=84.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.513 E(kin)=36.505 temperature=2.037 | | Etotal =125.040 grad(E)=0.760 E(BOND)=21.574 E(ANGL)=23.364 | | E(DIHE)=5.731 E(IMPR)=4.512 E(VDW )=13.606 E(ELEC)=80.644 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=1.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 828199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21423.426 E(kin)=455.711 temperature=25.425 | | Etotal =-21879.137 grad(E)=7.384 E(BOND)=831.686 E(ANGL)=316.846 | | E(DIHE)=2827.409 E(IMPR)=84.796 E(VDW )=2006.287 E(ELEC)=-28036.331 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=85.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21399.166 E(kin)=455.819 temperature=25.431 | | Etotal =-21854.985 grad(E)=7.686 E(BOND)=815.228 E(ANGL)=337.432 | | E(DIHE)=2823.373 E(IMPR)=80.763 E(VDW )=1984.523 E(ELEC)=-27985.691 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=84.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.154 E(kin)=9.247 temperature=0.516 | | Etotal =17.187 grad(E)=0.268 E(BOND)=13.975 E(ANGL)=8.028 | | E(DIHE)=2.704 E(IMPR)=2.209 E(VDW )=22.748 E(ELEC)=39.907 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=1.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21286.222 E(kin)=483.189 temperature=26.958 | | Etotal =-21769.412 grad(E)=8.131 E(BOND)=825.884 E(ANGL)=349.308 | | E(DIHE)=2825.311 E(IMPR)=83.932 E(VDW )=1944.574 E(ELEC)=-27887.572 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=84.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.665 E(kin)=38.187 temperature=2.131 | | Etotal =123.645 grad(E)=0.724 E(BOND)=21.069 E(ANGL)=21.124 | | E(DIHE)=4.882 E(IMPR)=4.761 E(VDW )=44.128 E(ELEC)=116.942 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=1.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21419.303 E(kin)=454.995 temperature=25.385 | | Etotal =-21874.298 grad(E)=7.462 E(BOND)=814.815 E(ANGL)=336.638 | | E(DIHE)=2831.278 E(IMPR)=80.273 E(VDW )=2001.229 E(ELEC)=-28026.243 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=83.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21427.259 E(kin)=447.623 temperature=24.974 | | Etotal =-21874.882 grad(E)=7.571 E(BOND)=813.580 E(ANGL)=332.528 | | E(DIHE)=2827.254 E(IMPR)=80.810 E(VDW )=1997.598 E(ELEC)=-28015.933 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=85.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.278 E(kin)=6.477 temperature=0.361 | | Etotal =7.512 grad(E)=0.173 E(BOND)=12.855 E(ANGL)=6.057 | | E(DIHE)=1.759 E(IMPR)=2.097 E(VDW )=6.714 E(ELEC)=13.082 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=1.315 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21333.234 E(kin)=471.334 temperature=26.297 | | Etotal =-21804.568 grad(E)=7.945 E(BOND)=821.782 E(ANGL)=343.714 | | E(DIHE)=2825.958 E(IMPR)=82.891 E(VDW )=1962.249 E(ELEC)=-27930.359 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=84.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.900 E(kin)=35.598 temperature=1.986 | | Etotal =112.618 grad(E)=0.655 E(BOND)=19.613 E(ANGL)=19.295 | | E(DIHE)=4.214 E(IMPR)=4.329 E(VDW )=44.023 E(ELEC)=113.293 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21388.914 E(kin)=435.001 temperature=24.270 | | Etotal =-21823.915 grad(E)=8.049 E(BOND)=827.779 E(ANGL)=349.037 | | E(DIHE)=2830.423 E(IMPR)=85.621 E(VDW )=1973.481 E(ELEC)=-27976.339 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=81.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21407.290 E(kin)=444.234 temperature=24.785 | | Etotal =-21851.525 grad(E)=7.664 E(BOND)=816.165 E(ANGL)=336.790 | | E(DIHE)=2829.230 E(IMPR)=78.593 E(VDW )=1981.234 E(ELEC)=-27981.927 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=84.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.064 E(kin)=4.628 temperature=0.258 | | Etotal =12.805 grad(E)=0.123 E(BOND)=11.984 E(ANGL)=4.333 | | E(DIHE)=1.679 E(IMPR)=3.188 E(VDW )=8.764 E(ELEC)=19.648 | | E(HARM)=0.000 E(CDIH)=0.499 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21351.748 E(kin)=464.559 temperature=25.919 | | Etotal =-21816.307 grad(E)=7.875 E(BOND)=820.378 E(ANGL)=341.983 | | E(DIHE)=2826.776 E(IMPR)=81.817 E(VDW )=1966.995 E(ELEC)=-27943.251 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=84.677 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.638 E(kin)=33.068 temperature=1.845 | | Etotal =99.832 grad(E)=0.583 E(BOND)=18.175 E(ANGL)=17.114 | | E(DIHE)=4.004 E(IMPR)=4.479 E(VDW )=39.246 E(ELEC)=101.102 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=1.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.06971 -21.66099 32.86407 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 18039 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21823.915 grad(E)=8.049 E(BOND)=827.779 E(ANGL)=349.037 | | E(DIHE)=2830.423 E(IMPR)=85.621 E(VDW )=1973.481 E(ELEC)=-27976.339 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=81.874 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21831.845 grad(E)=7.813 E(BOND)=824.050 E(ANGL)=345.596 | | E(DIHE)=2830.333 E(IMPR)=84.881 E(VDW )=1973.406 E(ELEC)=-27976.193 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=81.878 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.541 grad(E)=5.822 E(BOND)=794.568 E(ANGL)=319.648 | | E(DIHE)=2829.572 E(IMPR)=79.644 E(VDW )=1972.811 E(ELEC)=-27974.881 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=81.922 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21960.472 grad(E)=4.386 E(BOND)=751.894 E(ANGL)=294.620 | | E(DIHE)=2827.976 E(IMPR)=78.150 E(VDW )=1971.900 E(ELEC)=-27971.392 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=82.069 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.512 grad(E)=6.484 E(BOND)=728.893 E(ANGL)=287.169 | | E(DIHE)=2827.631 E(IMPR)=88.043 E(VDW )=1969.579 E(ELEC)=-27971.522 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=82.335 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21988.793 grad(E)=4.333 E(BOND)=733.732 E(ANGL)=288.791 | | E(DIHE)=2827.702 E(IMPR)=75.650 E(VDW )=1970.232 E(ELEC)=-27971.484 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=82.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.965 grad(E)=2.390 E(BOND)=720.406 E(ANGL)=279.680 | | E(DIHE)=2827.746 E(IMPR)=68.349 E(VDW )=1967.309 E(ELEC)=-27973.437 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=82.553 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22024.993 grad(E)=2.827 E(BOND)=719.917 E(ANGL)=278.350 | | E(DIHE)=2827.804 E(IMPR)=69.361 E(VDW )=1966.486 E(ELEC)=-27974.046 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=82.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22038.853 grad(E)=2.918 E(BOND)=716.571 E(ANGL)=274.783 | | E(DIHE)=2827.478 E(IMPR)=67.962 E(VDW )=1964.154 E(ELEC)=-27977.226 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=82.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22038.995 grad(E)=2.638 E(BOND)=716.656 E(ANGL)=274.952 | | E(DIHE)=2827.495 E(IMPR)=67.081 E(VDW )=1964.359 E(ELEC)=-27976.933 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=82.855 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22051.897 grad(E)=2.719 E(BOND)=712.790 E(ANGL)=271.789 | | E(DIHE)=2827.246 E(IMPR)=67.654 E(VDW )=1961.838 E(ELEC)=-27980.790 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=83.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22051.941 grad(E)=2.884 E(BOND)=712.694 E(ANGL)=271.676 | | E(DIHE)=2827.234 E(IMPR)=68.207 E(VDW )=1961.688 E(ELEC)=-27981.031 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=83.018 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.474 grad(E)=1.798 E(BOND)=710.171 E(ANGL)=268.506 | | E(DIHE)=2826.934 E(IMPR)=64.772 E(VDW )=1958.642 E(ELEC)=-27986.099 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=83.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22071.993 grad(E)=2.290 E(BOND)=710.940 E(ANGL)=268.091 | | E(DIHE)=2826.827 E(IMPR)=66.267 E(VDW )=1957.121 E(ELEC)=-27988.869 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=83.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22085.927 grad(E)=2.355 E(BOND)=709.425 E(ANGL)=264.333 | | E(DIHE)=2826.676 E(IMPR)=67.375 E(VDW )=1954.229 E(ELEC)=-27995.412 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=83.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.073 grad(E)=2.609 E(BOND)=709.636 E(ANGL)=264.140 | | E(DIHE)=2826.665 E(IMPR)=68.268 E(VDW )=1953.931 E(ELEC)=-27996.152 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=83.071 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.581 grad(E)=2.459 E(BOND)=711.303 E(ANGL)=261.597 | | E(DIHE)=2826.688 E(IMPR)=67.337 E(VDW )=1951.107 E(ELEC)=-28005.900 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=82.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22100.594 grad(E)=2.534 E(BOND)=711.457 E(ANGL)=261.578 | | E(DIHE)=2826.691 E(IMPR)=67.570 E(VDW )=1951.029 E(ELEC)=-28006.205 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=82.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.963 grad(E)=2.065 E(BOND)=711.510 E(ANGL)=260.407 | | E(DIHE)=2826.539 E(IMPR)=66.153 E(VDW )=1948.706 E(ELEC)=-28018.328 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=82.639 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22119.300 grad(E)=2.662 E(BOND)=712.922 E(ANGL)=261.068 | | E(DIHE)=2826.509 E(IMPR)=67.865 E(VDW )=1948.060 E(ELEC)=-28022.733 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=82.575 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22121.915 grad(E)=5.131 E(BOND)=718.206 E(ANGL)=263.433 | | E(DIHE)=2826.343 E(IMPR)=77.924 E(VDW )=1945.771 E(ELEC)=-28040.122 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=82.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22129.356 grad(E)=2.469 E(BOND)=714.248 E(ANGL)=261.599 | | E(DIHE)=2826.400 E(IMPR)=67.144 E(VDW )=1946.620 E(ELEC)=-28032.098 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=82.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22140.338 grad(E)=1.418 E(BOND)=715.539 E(ANGL)=260.782 | | E(DIHE)=2826.378 E(IMPR)=64.857 E(VDW )=1945.358 E(ELEC)=-28039.712 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=82.382 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22141.206 grad(E)=1.712 E(BOND)=717.060 E(ANGL)=260.944 | | E(DIHE)=2826.385 E(IMPR)=65.546 E(VDW )=1944.994 E(ELEC)=-28042.528 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=82.355 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22148.269 grad(E)=1.450 E(BOND)=717.199 E(ANGL)=259.093 | | E(DIHE)=2826.485 E(IMPR)=64.651 E(VDW )=1943.955 E(ELEC)=-28045.999 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=82.271 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22148.693 grad(E)=1.826 E(BOND)=717.726 E(ANGL)=258.800 | | E(DIHE)=2826.527 E(IMPR)=65.323 E(VDW )=1943.672 E(ELEC)=-28047.081 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=82.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22154.518 grad(E)=2.490 E(BOND)=717.421 E(ANGL)=257.126 | | E(DIHE)=2826.641 E(IMPR)=66.611 E(VDW )=1942.592 E(ELEC)=-28051.192 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=82.170 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22154.819 grad(E)=2.012 E(BOND)=717.262 E(ANGL)=257.295 | | E(DIHE)=2826.616 E(IMPR)=65.409 E(VDW )=1942.760 E(ELEC)=-28050.447 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=82.182 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22163.642 grad(E)=1.335 E(BOND)=715.733 E(ANGL)=256.464 | | E(DIHE)=2826.567 E(IMPR)=63.772 E(VDW )=1942.079 E(ELEC)=-28054.412 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=82.156 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22165.757 grad(E)=1.783 E(BOND)=715.866 E(ANGL)=256.786 | | E(DIHE)=2826.563 E(IMPR)=64.719 E(VDW )=1941.741 E(ELEC)=-28057.517 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=82.149 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-22175.305 grad(E)=1.485 E(BOND)=714.125 E(ANGL)=257.678 | | E(DIHE)=2826.275 E(IMPR)=63.473 E(VDW )=1941.461 E(ELEC)=-28064.341 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=82.186 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22175.427 grad(E)=1.657 E(BOND)=714.267 E(ANGL)=257.973 | | E(DIHE)=2826.250 E(IMPR)=63.789 E(VDW )=1941.468 E(ELEC)=-28065.200 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=82.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22175.500 grad(E)=3.759 E(BOND)=714.074 E(ANGL)=257.967 | | E(DIHE)=2826.103 E(IMPR)=69.127 E(VDW )=1942.136 E(ELEC)=-28070.982 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=82.163 | | 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= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-22179.623 grad(E)=1.699 E(BOND)=713.409 E(ANGL)=257.590 | | E(DIHE)=2826.162 E(IMPR)=63.558 E(VDW )=1941.731 E(ELEC)=-28068.109 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=82.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22184.714 grad(E)=1.117 E(BOND)=712.502 E(ANGL)=256.665 | | E(DIHE)=2826.052 E(IMPR)=62.315 E(VDW )=1942.392 E(ELEC)=-28070.697 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=82.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22184.957 grad(E)=1.342 E(BOND)=712.537 E(ANGL)=256.602 | | E(DIHE)=2826.032 E(IMPR)=62.591 E(VDW )=1942.598 E(ELEC)=-28071.396 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=82.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22190.281 grad(E)=1.014 E(BOND)=711.608 E(ANGL)=255.695 | | E(DIHE)=2825.836 E(IMPR)=61.890 E(VDW )=1943.363 E(ELEC)=-28074.571 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=82.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22193.278 grad(E)=1.541 E(BOND)=712.002 E(ANGL)=255.531 | | E(DIHE)=2825.600 E(IMPR)=62.500 E(VDW )=1944.713 E(ELEC)=-28079.309 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=82.004 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-22197.444 grad(E)=2.579 E(BOND)=714.656 E(ANGL)=255.997 | | E(DIHE)=2824.809 E(IMPR)=65.689 E(VDW )=1947.170 E(ELEC)=-28091.586 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=82.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22198.828 grad(E)=1.642 E(BOND)=713.267 E(ANGL)=255.498 | | E(DIHE)=2825.052 E(IMPR)=62.833 E(VDW )=1946.272 E(ELEC)=-28087.511 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=82.070 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22204.145 grad(E)=1.622 E(BOND)=715.078 E(ANGL)=255.532 | | E(DIHE)=2824.794 E(IMPR)=62.856 E(VDW )=1948.041 E(ELEC)=-28096.553 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=82.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.154 grad(E)=1.555 E(BOND)=714.951 E(ANGL)=255.499 | | E(DIHE)=2824.803 E(IMPR)=62.727 E(VDW )=1947.963 E(ELEC)=-28096.190 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=82.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22208.689 grad(E)=1.596 E(BOND)=715.746 E(ANGL)=255.151 | | E(DIHE)=2824.894 E(IMPR)=62.407 E(VDW )=1949.588 E(ELEC)=-28102.808 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=82.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22208.700 grad(E)=1.517 E(BOND)=715.663 E(ANGL)=255.141 | | E(DIHE)=2824.888 E(IMPR)=62.275 E(VDW )=1949.504 E(ELEC)=-28102.492 | | E(HARM)=0.000 E(CDIH)=3.870 E(NCS )=0.000 E(NOE )=82.451 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22212.627 grad(E)=1.549 E(BOND)=715.504 E(ANGL)=254.161 | | E(DIHE)=2824.976 E(IMPR)=62.387 E(VDW )=1951.104 E(ELEC)=-28107.183 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=82.675 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22212.661 grad(E)=1.412 E(BOND)=715.445 E(ANGL)=254.202 | | E(DIHE)=2824.967 E(IMPR)=62.141 E(VDW )=1950.959 E(ELEC)=-28106.787 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=82.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.133 grad(E)=0.963 E(BOND)=715.165 E(ANGL)=252.992 | | E(DIHE)=2824.861 E(IMPR)=61.445 E(VDW )=1952.269 E(ELEC)=-28110.396 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=82.854 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22217.589 grad(E)=1.239 E(BOND)=715.474 E(ANGL)=252.715 | | E(DIHE)=2824.828 E(IMPR)=61.876 E(VDW )=1952.890 E(ELEC)=-28111.963 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=82.946 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22220.758 grad(E)=1.693 E(BOND)=716.169 E(ANGL)=252.256 | | E(DIHE)=2824.668 E(IMPR)=62.493 E(VDW )=1954.524 E(ELEC)=-28117.776 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=83.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22220.847 grad(E)=1.442 E(BOND)=715.963 E(ANGL)=252.253 | | E(DIHE)=2824.689 E(IMPR)=62.067 E(VDW )=1954.280 E(ELEC)=-28116.956 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=83.146 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22224.570 grad(E)=1.025 E(BOND)=716.908 E(ANGL)=252.436 | | E(DIHE)=2824.523 E(IMPR)=61.140 E(VDW )=1955.651 E(ELEC)=-28122.364 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=83.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22224.647 grad(E)=1.171 E(BOND)=717.198 E(ANGL)=252.557 | | E(DIHE)=2824.499 E(IMPR)=61.278 E(VDW )=1955.893 E(ELEC)=-28123.260 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=83.356 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22228.499 grad(E)=0.835 E(BOND)=716.220 E(ANGL)=252.345 | | E(DIHE)=2824.340 E(IMPR)=60.750 E(VDW )=1956.884 E(ELEC)=-28126.159 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=83.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22230.059 grad(E)=1.186 E(BOND)=716.101 E(ANGL)=252.781 | | E(DIHE)=2824.181 E(IMPR)=61.108 E(VDW )=1958.149 E(ELEC)=-28129.498 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=83.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-22231.715 grad(E)=2.314 E(BOND)=714.002 E(ANGL)=251.779 | | E(DIHE)=2824.014 E(IMPR)=63.603 E(VDW )=1960.736 E(ELEC)=-28133.128 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=83.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-22233.254 grad(E)=1.276 E(BOND)=714.395 E(ANGL)=251.881 | | E(DIHE)=2824.062 E(IMPR)=61.242 E(VDW )=1959.622 E(ELEC)=-28131.650 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=83.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22234.947 grad(E)=1.663 E(BOND)=713.267 E(ANGL)=251.252 | | E(DIHE)=2824.003 E(IMPR)=62.097 E(VDW )=1961.203 E(ELEC)=-28134.105 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=83.505 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-22235.427 grad(E)=1.054 E(BOND)=713.442 E(ANGL)=251.340 | | E(DIHE)=2824.018 E(IMPR)=61.135 E(VDW )=1960.680 E(ELEC)=-28133.322 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=83.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-22237.625 grad(E)=0.690 E(BOND)=713.311 E(ANGL)=251.275 | | E(DIHE)=2824.049 E(IMPR)=60.601 E(VDW )=1961.350 E(ELEC)=-28135.445 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=83.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22238.298 grad(E)=0.898 E(BOND)=713.598 E(ANGL)=251.476 | | E(DIHE)=2824.098 E(IMPR)=60.746 E(VDW )=1962.013 E(ELEC)=-28137.433 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=83.397 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22241.050 grad(E)=0.802 E(BOND)=714.261 E(ANGL)=251.635 | | E(DIHE)=2824.070 E(IMPR)=60.665 E(VDW )=1963.017 E(ELEC)=-28141.711 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=83.305 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-22241.363 grad(E)=1.101 E(BOND)=714.900 E(ANGL)=251.917 | | E(DIHE)=2824.070 E(IMPR)=61.005 E(VDW )=1963.517 E(ELEC)=-28143.719 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=83.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-22243.061 grad(E)=1.743 E(BOND)=715.720 E(ANGL)=251.523 | | E(DIHE)=2824.254 E(IMPR)=62.062 E(VDW )=1965.232 E(ELEC)=-28148.836 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=83.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-22243.483 grad(E)=1.156 E(BOND)=715.324 E(ANGL)=251.545 | | E(DIHE)=2824.193 E(IMPR)=61.066 E(VDW )=1964.684 E(ELEC)=-28147.260 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=83.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22246.128 grad(E)=0.752 E(BOND)=715.200 E(ANGL)=250.718 | | E(DIHE)=2824.349 E(IMPR)=60.646 E(VDW )=1965.898 E(ELEC)=-28150.091 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=83.226 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-22246.303 grad(E)=0.925 E(BOND)=715.366 E(ANGL)=250.578 | | E(DIHE)=2824.408 E(IMPR)=60.817 E(VDW )=1966.320 E(ELEC)=-28151.024 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=83.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22248.450 grad(E)=0.915 E(BOND)=715.441 E(ANGL)=250.436 | | E(DIHE)=2824.298 E(IMPR)=60.732 E(VDW )=1967.361 E(ELEC)=-28153.918 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=83.266 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22248.531 grad(E)=1.109 E(BOND)=715.565 E(ANGL)=250.462 | | E(DIHE)=2824.276 E(IMPR)=60.947 E(VDW )=1967.616 E(ELEC)=-28154.598 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=83.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22250.343 grad(E)=1.210 E(BOND)=716.526 E(ANGL)=251.036 | | E(DIHE)=2824.068 E(IMPR)=61.084 E(VDW )=1968.973 E(ELEC)=-28159.199 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=83.322 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22250.408 grad(E)=1.006 E(BOND)=716.311 E(ANGL)=250.908 | | E(DIHE)=2824.099 E(IMPR)=60.831 E(VDW )=1968.753 E(ELEC)=-28158.479 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=83.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22252.583 grad(E)=0.717 E(BOND)=716.858 E(ANGL)=251.320 | | E(DIHE)=2823.972 E(IMPR)=60.506 E(VDW )=1969.820 E(ELEC)=-28162.235 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=83.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22253.016 grad(E)=0.990 E(BOND)=717.525 E(ANGL)=251.792 | | E(DIHE)=2823.895 E(IMPR)=60.803 E(VDW )=1970.587 E(ELEC)=-28164.810 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=83.336 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22254.837 grad(E)=1.271 E(BOND)=718.029 E(ANGL)=251.968 | | E(DIHE)=2823.867 E(IMPR)=61.017 E(VDW )=1972.649 E(ELEC)=-28169.672 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=83.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-22254.992 grad(E)=0.970 E(BOND)=717.810 E(ANGL)=251.858 | | E(DIHE)=2823.870 E(IMPR)=60.624 E(VDW )=1972.184 E(ELEC)=-28168.613 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=83.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.178 grad(E)=0.734 E(BOND)=717.226 E(ANGL)=251.421 | | E(DIHE)=2823.821 E(IMPR)=60.209 E(VDW )=1973.822 E(ELEC)=-28170.942 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=83.288 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.232 grad(E)=0.851 E(BOND)=717.211 E(ANGL)=251.402 | | E(DIHE)=2823.815 E(IMPR)=60.307 E(VDW )=1974.132 E(ELEC)=-28171.366 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=83.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-22259.248 grad(E)=0.797 E(BOND)=716.316 E(ANGL)=251.026 | | E(DIHE)=2823.769 E(IMPR)=60.254 E(VDW )=1975.636 E(ELEC)=-28173.396 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=83.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22259.308 grad(E)=0.944 E(BOND)=716.230 E(ANGL)=251.015 | | E(DIHE)=2823.763 E(IMPR)=60.410 E(VDW )=1975.952 E(ELEC)=-28173.808 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=83.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22260.408 grad(E)=1.378 E(BOND)=715.901 E(ANGL)=250.841 | | E(DIHE)=2823.588 E(IMPR)=61.220 E(VDW )=1977.975 E(ELEC)=-28177.054 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=83.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22260.720 grad(E)=0.888 E(BOND)=715.884 E(ANGL)=250.822 | | E(DIHE)=2823.641 E(IMPR)=60.519 E(VDW )=1977.316 E(ELEC)=-28176.019 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=83.273 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.374 grad(E)=0.604 E(BOND)=715.926 E(ANGL)=250.618 | | E(DIHE)=2823.536 E(IMPR)=60.458 E(VDW )=1978.541 E(ELEC)=-28178.646 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=83.320 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-22262.564 grad(E)=0.785 E(BOND)=716.117 E(ANGL)=250.636 | | E(DIHE)=2823.491 E(IMPR)=60.698 E(VDW )=1979.136 E(ELEC)=-28179.884 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=83.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-22263.865 grad(E)=1.042 E(BOND)=716.184 E(ANGL)=250.436 | | E(DIHE)=2823.445 E(IMPR)=60.894 E(VDW )=1980.554 E(ELEC)=-28182.670 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=83.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22263.877 grad(E)=0.948 E(BOND)=716.153 E(ANGL)=250.439 | | E(DIHE)=2823.448 E(IMPR)=60.797 E(VDW )=1980.427 E(ELEC)=-28182.427 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=83.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.380 grad(E)=0.679 E(BOND)=716.133 E(ANGL)=250.224 | | E(DIHE)=2823.392 E(IMPR)=60.329 E(VDW )=1981.753 E(ELEC)=-28184.598 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=83.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22265.413 grad(E)=0.777 E(BOND)=716.184 E(ANGL)=250.222 | | E(DIHE)=2823.384 E(IMPR)=60.372 E(VDW )=1981.983 E(ELEC)=-28184.966 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=83.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22266.963 grad(E)=0.548 E(BOND)=715.854 E(ANGL)=249.819 | | E(DIHE)=2823.268 E(IMPR)=60.170 E(VDW )=1982.965 E(ELEC)=-28186.592 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=83.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-22267.484 grad(E)=0.774 E(BOND)=715.855 E(ANGL)=249.630 | | E(DIHE)=2823.165 E(IMPR)=60.378 E(VDW )=1983.988 E(ELEC)=-28188.221 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=83.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-22268.943 grad(E)=1.164 E(BOND)=716.575 E(ANGL)=250.175 | | E(DIHE)=2823.024 E(IMPR)=60.619 E(VDW )=1985.823 E(ELEC)=-28193.145 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=84.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22269.077 grad(E)=0.885 E(BOND)=716.305 E(ANGL)=249.978 | | E(DIHE)=2823.052 E(IMPR)=60.308 E(VDW )=1985.399 E(ELEC)=-28192.041 | | E(HARM)=0.000 E(CDIH)=3.838 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22270.012 grad(E)=1.165 E(BOND)=717.260 E(ANGL)=250.614 | | E(DIHE)=2822.862 E(IMPR)=60.741 E(VDW )=1986.863 E(ELEC)=-28196.355 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=84.187 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-22270.204 grad(E)=0.784 E(BOND)=716.905 E(ANGL)=250.375 | | E(DIHE)=2822.916 E(IMPR)=60.295 E(VDW )=1986.427 E(ELEC)=-28195.097 | | E(HARM)=0.000 E(CDIH)=3.819 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.473 grad(E)=0.528 E(BOND)=717.246 E(ANGL)=250.433 | | E(DIHE)=2822.753 E(IMPR)=60.184 E(VDW )=1987.309 E(ELEC)=-28197.358 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=84.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.770 grad(E)=0.711 E(BOND)=717.718 E(ANGL)=250.602 | | E(DIHE)=2822.633 E(IMPR)=60.404 E(VDW )=1988.008 E(ELEC)=-28199.098 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=84.157 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-22272.926 grad(E)=0.995 E(BOND)=717.767 E(ANGL)=250.072 | | E(DIHE)=2822.582 E(IMPR)=60.777 E(VDW )=1989.346 E(ELEC)=-28201.395 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=84.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22272.939 grad(E)=0.898 E(BOND)=717.736 E(ANGL)=250.106 | | E(DIHE)=2822.586 E(IMPR)=60.667 E(VDW )=1989.216 E(ELEC)=-28201.177 | | E(HARM)=0.000 E(CDIH)=3.827 E(NCS )=0.000 E(NOE )=84.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.278 grad(E)=0.631 E(BOND)=717.690 E(ANGL)=249.649 | | E(DIHE)=2822.565 E(IMPR)=60.450 E(VDW )=1990.527 E(ELEC)=-28203.042 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=84.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22274.307 grad(E)=0.722 E(BOND)=717.728 E(ANGL)=249.602 | | E(DIHE)=2822.562 E(IMPR)=60.523 E(VDW )=1990.755 E(ELEC)=-28203.358 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=84.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.681 grad(E)=0.503 E(BOND)=717.658 E(ANGL)=249.508 | | E(DIHE)=2822.504 E(IMPR)=60.419 E(VDW )=1991.838 E(ELEC)=-28205.323 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=83.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.285 grad(E)=0.685 E(BOND)=718.005 E(ANGL)=249.657 | | E(DIHE)=2822.446 E(IMPR)=60.576 E(VDW )=1993.212 E(ELEC)=-28207.738 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=83.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-22277.893 grad(E)=0.831 E(BOND)=718.156 E(ANGL)=250.114 | | E(DIHE)=2822.274 E(IMPR)=60.707 E(VDW )=1995.669 E(ELEC)=-28212.273 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=83.639 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.909 grad(E)=0.754 E(BOND)=718.091 E(ANGL)=250.041 | | E(DIHE)=2822.286 E(IMPR)=60.631 E(VDW )=1995.445 E(ELEC)=-28211.870 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=83.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22278.232 grad(E)=1.522 E(BOND)=717.963 E(ANGL)=250.131 | | E(DIHE)=2822.204 E(IMPR)=61.570 E(VDW )=1997.774 E(ELEC)=-28215.219 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=83.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22278.810 grad(E)=0.775 E(BOND)=717.903 E(ANGL)=250.023 | | E(DIHE)=2822.238 E(IMPR)=60.639 E(VDW )=1996.727 E(ELEC)=-28213.733 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=83.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.955 grad(E)=0.532 E(BOND)=717.420 E(ANGL)=249.733 | | E(DIHE)=2822.176 E(IMPR)=60.589 E(VDW )=1997.999 E(ELEC)=-28215.157 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=83.552 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22280.044 grad(E)=0.670 E(BOND)=717.327 E(ANGL)=249.679 | | E(DIHE)=2822.158 E(IMPR)=60.748 E(VDW )=1998.476 E(ELEC)=-28215.681 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=83.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.240 grad(E)=0.582 E(BOND)=716.889 E(ANGL)=249.360 | | E(DIHE)=2822.111 E(IMPR)=60.806 E(VDW )=1999.685 E(ELEC)=-28217.281 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=83.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22281.354 grad(E)=0.776 E(BOND)=716.815 E(ANGL)=249.295 | | E(DIHE)=2822.097 E(IMPR)=61.014 E(VDW )=2000.200 E(ELEC)=-28217.948 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=83.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22282.146 grad(E)=1.080 E(BOND)=716.988 E(ANGL)=249.171 | | E(DIHE)=2822.172 E(IMPR)=61.545 E(VDW )=2001.875 E(ELEC)=-28221.180 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=83.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22282.292 grad(E)=0.742 E(BOND)=716.882 E(ANGL)=249.169 | | E(DIHE)=2822.149 E(IMPR)=61.130 E(VDW )=2001.395 E(ELEC)=-28220.267 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=83.633 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22283.499 grad(E)=0.490 E(BOND)=717.255 E(ANGL)=249.170 | | E(DIHE)=2822.211 E(IMPR)=60.978 E(VDW )=2002.479 E(ELEC)=-28222.981 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=83.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22283.734 grad(E)=0.651 E(BOND)=717.696 E(ANGL)=249.294 | | E(DIHE)=2822.263 E(IMPR)=61.100 E(VDW )=2003.230 E(ELEC)=-28224.814 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=83.744 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22285.066 grad(E)=0.622 E(BOND)=718.141 E(ANGL)=249.298 | | E(DIHE)=2822.061 E(IMPR)=61.065 E(VDW )=2004.615 E(ELEC)=-28227.718 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=83.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.122 grad(E)=0.762 E(BOND)=718.331 E(ANGL)=249.352 | | E(DIHE)=2822.013 E(IMPR)=61.188 E(VDW )=2004.974 E(ELEC)=-28228.452 | | E(HARM)=0.000 E(CDIH)=3.622 E(NCS )=0.000 E(NOE )=83.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22285.886 grad(E)=1.110 E(BOND)=718.743 E(ANGL)=249.354 | | E(DIHE)=2821.717 E(IMPR)=61.405 E(VDW )=2006.700 E(ELEC)=-28231.324 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=83.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22286.079 grad(E)=0.728 E(BOND)=718.544 E(ANGL)=249.304 | | E(DIHE)=2821.807 E(IMPR)=61.044 E(VDW )=2006.156 E(ELEC)=-28230.435 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=83.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.142 grad(E)=0.597 E(BOND)=718.509 E(ANGL)=249.087 | | E(DIHE)=2821.717 E(IMPR)=60.848 E(VDW )=2007.206 E(ELEC)=-28232.119 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=83.961 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22287.193 grad(E)=0.733 E(BOND)=718.557 E(ANGL)=249.063 | | E(DIHE)=2821.694 E(IMPR)=60.929 E(VDW )=2007.497 E(ELEC)=-28232.576 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=83.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.122 grad(E)=0.807 E(BOND)=718.830 E(ANGL)=249.005 | | E(DIHE)=2821.650 E(IMPR)=60.888 E(VDW )=2008.898 E(ELEC)=-28235.202 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=84.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-22288.148 grad(E)=0.685 E(BOND)=718.759 E(ANGL)=248.994 | | E(DIHE)=2821.655 E(IMPR)=60.793 E(VDW )=2008.696 E(ELEC)=-28234.829 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=84.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22289.261 grad(E)=0.484 E(BOND)=719.046 E(ANGL)=249.124 | | E(DIHE)=2821.602 E(IMPR)=60.718 E(VDW )=2009.730 E(ELEC)=-28237.280 | | E(HARM)=0.000 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=84.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22289.400 grad(E)=0.640 E(BOND)=719.304 E(ANGL)=249.264 | | E(DIHE)=2821.581 E(IMPR)=60.883 E(VDW )=2010.258 E(ELEC)=-28238.502 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=84.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22290.641 grad(E)=0.588 E(BOND)=719.219 E(ANGL)=249.424 | | E(DIHE)=2821.473 E(IMPR)=60.922 E(VDW )=2011.650 E(ELEC)=-28241.103 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=84.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.665 grad(E)=0.673 E(BOND)=719.256 E(ANGL)=249.481 | | E(DIHE)=2821.458 E(IMPR)=61.008 E(VDW )=2011.876 E(ELEC)=-28241.513 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=84.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-22291.347 grad(E)=1.114 E(BOND)=718.588 E(ANGL)=249.312 | | E(DIHE)=2821.332 E(IMPR)=61.463 E(VDW )=2013.454 E(ELEC)=-28243.350 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=84.202 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-22291.531 grad(E)=0.732 E(BOND)=718.725 E(ANGL)=249.316 | | E(DIHE)=2821.369 E(IMPR)=61.059 E(VDW )=2012.950 E(ELEC)=-28242.774 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=84.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22292.524 grad(E)=0.507 E(BOND)=718.123 E(ANGL)=249.056 | | E(DIHE)=2821.224 E(IMPR)=60.869 E(VDW )=2014.055 E(ELEC)=-28243.774 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=84.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22292.546 grad(E)=0.580 E(BOND)=718.059 E(ANGL)=249.035 | | E(DIHE)=2821.201 E(IMPR)=60.914 E(VDW )=2014.248 E(ELEC)=-28243.944 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=84.219 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22293.448 grad(E)=0.479 E(BOND)=718.038 E(ANGL)=249.003 | | E(DIHE)=2821.153 E(IMPR)=60.793 E(VDW )=2015.111 E(ELEC)=-28245.447 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=84.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22293.633 grad(E)=0.706 E(BOND)=718.161 E(ANGL)=249.067 | | E(DIHE)=2821.123 E(IMPR)=60.904 E(VDW )=2015.728 E(ELEC)=-28246.500 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=84.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22294.030 grad(E)=1.126 E(BOND)=718.760 E(ANGL)=249.384 | | E(DIHE)=2820.997 E(IMPR)=61.302 E(VDW )=2017.298 E(ELEC)=-28249.625 | | E(HARM)=0.000 E(CDIH)=3.586 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-22294.299 grad(E)=0.632 E(BOND)=718.469 E(ANGL)=249.220 | | E(DIHE)=2821.044 E(IMPR)=60.836 E(VDW )=2016.683 E(ELEC)=-28248.415 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=84.258 | | 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= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-22295.118 grad(E)=0.436 E(BOND)=718.569 E(ANGL)=249.213 | | E(DIHE)=2820.928 E(IMPR)=60.722 E(VDW )=2017.490 E(ELEC)=-28249.935 | | E(HARM)=0.000 E(CDIH)=3.627 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= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.456 grad(E)=0.588 E(BOND)=718.893 E(ANGL)=249.332 | | E(DIHE)=2820.802 E(IMPR)=60.836 E(VDW )=2018.452 E(ELEC)=-28251.714 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=84.281 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22296.423 grad(E)=0.697 E(BOND)=718.740 E(ANGL)=248.848 | | E(DIHE)=2820.688 E(IMPR)=60.985 E(VDW )=2019.855 E(ELEC)=-28253.539 | | E(HARM)=0.000 E(CDIH)=3.706 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-22296.424 grad(E)=0.674 E(BOND)=718.737 E(ANGL)=248.859 | | E(DIHE)=2820.691 E(IMPR)=60.962 E(VDW )=2019.807 E(ELEC)=-28253.478 | | E(HARM)=0.000 E(CDIH)=3.704 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22297.103 grad(E)=0.841 E(BOND)=718.782 E(ANGL)=248.408 | | E(DIHE)=2820.628 E(IMPR)=61.304 E(VDW )=2021.034 E(ELEC)=-28255.220 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=84.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22297.170 grad(E)=0.628 E(BOND)=718.731 E(ANGL)=248.483 | | E(DIHE)=2820.642 E(IMPR)=61.079 E(VDW )=2020.748 E(ELEC)=-28254.820 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=84.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.022 grad(E)=0.427 E(BOND)=718.908 E(ANGL)=248.362 | | E(DIHE)=2820.576 E(IMPR)=61.047 E(VDW )=2021.548 E(ELEC)=-28256.359 | | E(HARM)=0.000 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=84.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22298.122 grad(E)=0.554 E(BOND)=719.077 E(ANGL)=248.357 | | E(DIHE)=2820.552 E(IMPR)=61.182 E(VDW )=2021.936 E(ELEC)=-28257.091 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=84.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22298.964 grad(E)=0.585 E(BOND)=719.551 E(ANGL)=248.665 | | E(DIHE)=2820.489 E(IMPR)=61.178 E(VDW )=2022.879 E(ELEC)=-28259.543 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=84.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22298.980 grad(E)=0.670 E(BOND)=719.657 E(ANGL)=248.734 | | E(DIHE)=2820.481 E(IMPR)=61.233 E(VDW )=2023.028 E(ELEC)=-28259.924 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=84.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.461 grad(E)=0.865 E(BOND)=720.207 E(ANGL)=249.104 | | E(DIHE)=2820.468 E(IMPR)=61.393 E(VDW )=2024.045 E(ELEC)=-28262.438 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=84.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-22299.576 grad(E)=0.565 E(BOND)=719.997 E(ANGL)=248.965 | | E(DIHE)=2820.470 E(IMPR)=61.160 E(VDW )=2023.732 E(ELEC)=-28261.673 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=84.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.240 grad(E)=0.392 E(BOND)=719.838 E(ANGL)=248.865 | | E(DIHE)=2820.451 E(IMPR)=61.009 E(VDW )=2024.185 E(ELEC)=-28262.327 | | E(HARM)=0.000 E(CDIH)=3.635 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.579 grad(E)=0.506 E(BOND)=719.832 E(ANGL)=248.864 | | E(DIHE)=2820.436 E(IMPR)=60.984 E(VDW )=2024.826 E(ELEC)=-28263.224 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=84.033 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22301.477 grad(E)=0.548 E(BOND)=719.351 E(ANGL)=248.565 | | E(DIHE)=2820.364 E(IMPR)=60.948 E(VDW )=2025.598 E(ELEC)=-28263.969 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=83.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.489 grad(E)=0.612 E(BOND)=719.323 E(ANGL)=248.548 | | E(DIHE)=2820.357 E(IMPR)=60.986 E(VDW )=2025.696 E(ELEC)=-28264.060 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=83.962 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22302.023 grad(E)=0.844 E(BOND)=719.301 E(ANGL)=248.727 | | E(DIHE)=2820.216 E(IMPR)=61.176 E(VDW )=2026.586 E(ELEC)=-28265.672 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=83.925 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-22302.133 grad(E)=0.571 E(BOND)=719.261 E(ANGL)=248.645 | | E(DIHE)=2820.255 E(IMPR)=60.942 E(VDW )=2026.323 E(ELEC)=-28265.204 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=83.935 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22302.842 grad(E)=0.445 E(BOND)=719.389 E(ANGL)=248.991 | | E(DIHE)=2820.172 E(IMPR)=60.890 E(VDW )=2026.860 E(ELEC)=-28266.766 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=83.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-22302.894 grad(E)=0.567 E(BOND)=719.490 E(ANGL)=249.147 | | E(DIHE)=2820.144 E(IMPR)=60.971 E(VDW )=2027.053 E(ELEC)=-28267.315 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=83.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-22303.487 grad(E)=0.705 E(BOND)=719.607 E(ANGL)=249.431 | | E(DIHE)=2820.151 E(IMPR)=61.032 E(VDW )=2027.768 E(ELEC)=-28269.119 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=83.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22303.513 grad(E)=0.576 E(BOND)=719.561 E(ANGL)=249.367 | | E(DIHE)=2820.149 E(IMPR)=60.938 E(VDW )=2027.643 E(ELEC)=-28268.810 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=83.957 | | 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 831535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22304.194 grad(E)=0.491 E(BOND)=719.275 E(ANGL)=249.220 | | E(DIHE)=2820.205 E(IMPR)=60.795 E(VDW )=2028.307 E(ELEC)=-28269.689 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=84.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.200 grad(E)=0.540 E(BOND)=719.260 E(ANGL)=249.214 | | E(DIHE)=2820.211 E(IMPR)=60.818 E(VDW )=2028.380 E(ELEC)=-28269.783 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=84.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22304.821 grad(E)=0.577 E(BOND)=718.880 E(ANGL)=248.988 | | E(DIHE)=2820.090 E(IMPR)=60.746 E(VDW )=2029.093 E(ELEC)=-28270.371 | | E(HARM)=0.000 E(CDIH)=3.683 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.821 grad(E)=0.593 E(BOND)=718.873 E(ANGL)=248.984 | | E(DIHE)=2820.087 E(IMPR)=60.754 E(VDW )=2029.113 E(ELEC)=-28270.388 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=84.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.390 grad(E)=0.560 E(BOND)=718.843 E(ANGL)=249.017 | | E(DIHE)=2819.883 E(IMPR)=60.716 E(VDW )=2029.818 E(ELEC)=-28271.467 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=84.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.394 grad(E)=0.515 E(BOND)=718.837 E(ANGL)=249.009 | | E(DIHE)=2819.899 E(IMPR)=60.687 E(VDW )=2029.763 E(ELEC)=-28271.384 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=84.127 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22306.034 grad(E)=0.344 E(BOND)=719.137 E(ANGL)=249.254 | | E(DIHE)=2819.794 E(IMPR)=60.547 E(VDW )=2030.188 E(ELEC)=-28272.794 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=84.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-22306.234 grad(E)=0.456 E(BOND)=719.570 E(ANGL)=249.586 | | E(DIHE)=2819.699 E(IMPR)=60.550 E(VDW )=2030.604 E(ELEC)=-28274.134 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=84.202 | | 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= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-22306.984 grad(E)=0.484 E(BOND)=719.856 E(ANGL)=249.402 | | E(DIHE)=2819.612 E(IMPR)=60.795 E(VDW )=2031.378 E(ELEC)=-28276.030 | | E(HARM)=0.000 E(CDIH)=3.763 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22306.999 grad(E)=0.557 E(BOND)=719.939 E(ANGL)=249.396 | | E(DIHE)=2819.599 E(IMPR)=60.876 E(VDW )=2031.506 E(ELEC)=-28276.337 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=84.245 | | 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= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-22307.271 grad(E)=0.979 E(BOND)=720.047 E(ANGL)=249.085 | | E(DIHE)=2819.495 E(IMPR)=61.412 E(VDW )=2032.373 E(ELEC)=-28277.705 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=84.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-22307.465 grad(E)=0.554 E(BOND)=719.960 E(ANGL)=249.177 | | E(DIHE)=2819.534 E(IMPR)=60.984 E(VDW )=2032.029 E(ELEC)=-28277.171 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=84.254 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.078 grad(E)=0.377 E(BOND)=719.748 E(ANGL)=248.912 | | E(DIHE)=2819.441 E(IMPR)=60.969 E(VDW )=2032.510 E(ELEC)=-28277.616 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=84.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-22308.161 grad(E)=0.494 E(BOND)=719.702 E(ANGL)=248.813 | | E(DIHE)=2819.395 E(IMPR)=61.078 E(VDW )=2032.769 E(ELEC)=-28277.849 | | E(HARM)=0.000 E(CDIH)=3.685 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22308.794 grad(E)=0.439 E(BOND)=719.769 E(ANGL)=248.584 | | E(DIHE)=2819.386 E(IMPR)=61.071 E(VDW )=2033.277 E(ELEC)=-28278.801 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=84.213 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22308.806 grad(E)=0.502 E(BOND)=719.803 E(ANGL)=248.563 | | E(DIHE)=2819.386 E(IMPR)=61.114 E(VDW )=2033.358 E(ELEC)=-28278.948 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=84.208 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22309.139 grad(E)=0.818 E(BOND)=720.105 E(ANGL)=248.535 | | E(DIHE)=2819.464 E(IMPR)=61.351 E(VDW )=2033.920 E(ELEC)=-28280.409 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=84.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-22309.241 grad(E)=0.527 E(BOND)=719.972 E(ANGL)=248.523 | | E(DIHE)=2819.437 E(IMPR)=61.128 E(VDW )=2033.734 E(ELEC)=-28279.935 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=84.160 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.816 grad(E)=0.334 E(BOND)=720.055 E(ANGL)=248.579 | | E(DIHE)=2819.455 E(IMPR)=60.987 E(VDW )=2034.088 E(ELEC)=-28280.801 | | E(HARM)=0.000 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=84.096 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-22309.883 grad(E)=0.424 E(BOND)=720.159 E(ANGL)=248.645 | | E(DIHE)=2819.466 E(IMPR)=61.012 E(VDW )=2034.261 E(ELEC)=-28281.213 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=84.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-22310.468 grad(E)=0.313 E(BOND)=719.742 E(ANGL)=248.613 | | E(DIHE)=2819.425 E(IMPR)=60.859 E(VDW )=2034.530 E(ELEC)=-28281.266 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=84.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22310.587 grad(E)=0.441 E(BOND)=719.562 E(ANGL)=248.658 | | E(DIHE)=2819.401 E(IMPR)=60.834 E(VDW )=2034.725 E(ELEC)=-28281.300 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=83.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-22310.803 grad(E)=0.973 E(BOND)=719.315 E(ANGL)=248.446 | | E(DIHE)=2819.296 E(IMPR)=61.116 E(VDW )=2035.046 E(ELEC)=-28281.618 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=83.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0002 ----------------------- | Etotal =-22311.003 grad(E)=0.545 E(BOND)=719.361 E(ANGL)=248.497 | | E(DIHE)=2819.337 E(IMPR)=60.818 E(VDW )=2034.911 E(ELEC)=-28281.490 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=83.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.467 grad(E)=0.384 E(BOND)=719.384 E(ANGL)=248.431 | | E(DIHE)=2819.261 E(IMPR)=60.674 E(VDW )=2035.081 E(ELEC)=-28281.941 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=83.892 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.473 grad(E)=0.427 E(BOND)=719.400 E(ANGL)=248.431 | | E(DIHE)=2819.252 E(IMPR)=60.684 E(VDW )=2035.105 E(ELEC)=-28282.000 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=83.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.901 grad(E)=0.319 E(BOND)=719.552 E(ANGL)=248.619 | | E(DIHE)=2819.238 E(IMPR)=60.522 E(VDW )=2035.248 E(ELEC)=-28282.655 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=83.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.024 grad(E)=0.467 E(BOND)=719.770 E(ANGL)=248.839 | | E(DIHE)=2819.229 E(IMPR)=60.482 E(VDW )=2035.382 E(ELEC)=-28283.240 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=83.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22312.293 grad(E)=0.758 E(BOND)=720.153 E(ANGL)=248.947 | | E(DIHE)=2819.237 E(IMPR)=60.601 E(VDW )=2035.656 E(ELEC)=-28284.306 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=83.846 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22312.388 grad(E)=0.476 E(BOND)=719.992 E(ANGL)=248.892 | | E(DIHE)=2819.233 E(IMPR)=60.431 E(VDW )=2035.561 E(ELEC)=-28283.947 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=83.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22312.879 grad(E)=0.316 E(BOND)=720.028 E(ANGL)=248.562 | | E(DIHE)=2819.220 E(IMPR)=60.367 E(VDW )=2035.761 E(ELEC)=-28284.287 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=83.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22312.947 grad(E)=0.409 E(BOND)=720.109 E(ANGL)=248.427 | | E(DIHE)=2819.214 E(IMPR)=60.411 E(VDW )=2035.872 E(ELEC)=-28284.466 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=83.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22313.442 grad(E)=0.391 E(BOND)=720.092 E(ANGL)=248.007 | | E(DIHE)=2819.244 E(IMPR)=60.297 E(VDW )=2036.015 E(ELEC)=-28284.631 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=83.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-22313.460 grad(E)=0.471 E(BOND)=720.113 E(ANGL)=247.927 | | E(DIHE)=2819.252 E(IMPR)=60.321 E(VDW )=2036.050 E(ELEC)=-28284.668 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=83.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22313.839 grad(E)=0.615 E(BOND)=720.405 E(ANGL)=247.871 | | E(DIHE)=2819.172 E(IMPR)=60.394 E(VDW )=2036.159 E(ELEC)=-28285.366 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=83.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22313.866 grad(E)=0.478 E(BOND)=720.324 E(ANGL)=247.870 | | E(DIHE)=2819.188 E(IMPR)=60.310 E(VDW )=2036.135 E(ELEC)=-28285.222 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=83.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22314.319 grad(E)=0.404 E(BOND)=720.644 E(ANGL)=248.084 | | E(DIHE)=2819.085 E(IMPR)=60.269 E(VDW )=2036.203 E(ELEC)=-28286.131 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=83.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.325 grad(E)=0.451 E(BOND)=720.696 E(ANGL)=248.119 | | E(DIHE)=2819.072 E(IMPR)=60.294 E(VDW )=2036.213 E(ELEC)=-28286.246 | | E(HARM)=0.000 E(CDIH)=3.533 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22314.709 grad(E)=0.480 E(BOND)=720.796 E(ANGL)=248.245 | | E(DIHE)=2818.993 E(IMPR)=60.280 E(VDW )=2036.276 E(ELEC)=-28286.924 | | E(HARM)=0.000 E(CDIH)=3.585 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22314.710 grad(E)=0.456 E(BOND)=720.787 E(ANGL)=248.236 | | E(DIHE)=2818.997 E(IMPR)=60.268 E(VDW )=2036.273 E(ELEC)=-28286.891 | | E(HARM)=0.000 E(CDIH)=3.582 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.129 grad(E)=0.369 E(BOND)=720.564 E(ANGL)=248.143 | | E(DIHE)=2818.950 E(IMPR)=60.171 E(VDW )=2036.287 E(ELEC)=-28286.987 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=84.071 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22315.132 grad(E)=0.401 E(BOND)=720.551 E(ANGL)=248.140 | | E(DIHE)=2818.946 E(IMPR)=60.183 E(VDW )=2036.289 E(ELEC)=-28286.996 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=84.075 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.523 grad(E)=0.386 E(BOND)=720.062 E(ANGL)=248.025 | | E(DIHE)=2818.889 E(IMPR)=60.140 E(VDW )=2036.267 E(ELEC)=-28286.645 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=84.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-22315.542 grad(E)=0.478 E(BOND)=719.950 E(ANGL)=248.008 | | E(DIHE)=2818.874 E(IMPR)=60.175 E(VDW )=2036.262 E(ELEC)=-28286.547 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=84.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22315.916 grad(E)=0.434 E(BOND)=719.564 E(ANGL)=248.062 | | E(DIHE)=2818.796 E(IMPR)=60.186 E(VDW )=2036.219 E(ELEC)=-28286.408 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=84.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22315.918 grad(E)=0.397 E(BOND)=719.588 E(ANGL)=248.053 | | E(DIHE)=2818.802 E(IMPR)=60.164 E(VDW )=2036.222 E(ELEC)=-28286.419 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=84.074 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.873 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.262 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.412 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.242 E(NOE)= 2.924 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.923 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.354 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.274 E(NOE)= 3.760 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($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= 2.913 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.911 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.995 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.135 E(NOE)= 0.914 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.936 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.979 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.950 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.240 E(NOE)= 2.873 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.934 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.589 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.139 E(NOE)= 0.966 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.262 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.231 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.986 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.854 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.845 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.145 E(NOE)= 1.049 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.696 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.146 E(NOE)= 1.062 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.872 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.412 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.242 E(NOE)= 2.924 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.819 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.119 E(NOE)= 0.707 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.714 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.144 E(NOE)= 1.035 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.917 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.923 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.726 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.176 E(NOE)= 1.543 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.643 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 381 ========== set-i-atoms 99 LYS HG1 set-j-atoms 100 GLU HG2 R= 4.021 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.738 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.650 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.950 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.478 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.178 E(NOE)= 1.582 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.648 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.168 E(NOE)= 1.408 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.339 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.415 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.175 E(NOE)= 1.534 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.758 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.228 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.148 E(NOE)= 1.096 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.865 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.354 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.274 E(NOE)= 3.760 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.106 E(NOE)= 0.558 ========== spectrum 1 restraint 867 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HG R= 4.313 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.340 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.200 E(NOE)= 1.990 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.555 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.263 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.163 E(NOE)= 1.321 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.338440E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.565 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.564897 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.887 250.000 ( 39 N | 39 CA ) 1.407 1.458 -0.051 0.661 250.000 ( 39 C | 40 N ) 1.265 1.329 -0.064 1.027 250.000 ( 72 C | 73 N ) 1.276 1.329 -0.053 0.712 250.000 ( 99 CA | 99 C ) 1.472 1.525 -0.053 0.696 250.000 ( 111 N | 111 CA ) 1.404 1.458 -0.054 0.722 250.000 ( 123 N | 123 CA ) 1.401 1.458 -0.057 0.803 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189697E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 C | 19 N | 19 HN ) 124.337 119.249 5.088 0.394 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.835 109.283 -5.448 0.452 50.000 ( 31 HN | 31 N | 31 CA ) 114.215 119.237 -5.022 0.384 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.148 109.283 -6.136 0.573 50.000 ( 30 C | 31 N | 31 HN ) 124.610 119.249 5.361 0.438 50.000 ( 37 CB | 37 OG | 37 HG ) 103.924 109.497 -5.573 0.473 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.251 108.693 5.558 0.471 50.000 ( 40 N | 40 CA | 40 HA ) 102.814 108.051 -5.236 0.418 50.000 ( 40 N | 40 CA | 40 C ) 105.601 111.140 -5.538 2.336 250.000 ( 40 HA | 40 CA | 40 C ) 114.123 108.991 5.131 0.401 50.000 ( 46 CA | 46 CB | 46 HB ) 101.174 108.278 -7.103 0.768 50.000 ( 73 HG | 73 CG | 73 CD1 ) 114.989 108.128 6.861 0.717 50.000 ( 74 CE | 74 NZ | 74 HZ1 ) 114.904 109.469 5.434 0.450 50.000 ( 95 N | 95 CA | 95 C ) 105.910 111.140 -5.229 2.083 250.000 ( 99 CB | 99 CG | 99 HG1 ) 113.948 108.724 5.225 0.416 50.000 ( 100 N | 100 CA | 100 HA ) 99.693 108.051 -8.358 1.064 50.000 ( 100 HA | 100 CA | 100 C ) 115.406 108.991 6.414 0.627 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.221 109.283 -6.062 0.560 50.000 ( 111 HA | 111 CA | 111 C ) 114.026 108.991 5.035 0.386 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.854 109.283 -6.429 0.630 50.000 ( 123 HN | 123 N | 123 CA ) 111.050 119.237 -8.187 1.021 50.000 ( 123 CB | 123 CG | 123 HG ) 104.034 109.249 -5.214 0.414 50.000 ( 122 C | 123 N | 123 HN ) 126.760 119.249 7.511 0.859 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.073 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07306 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 170.576 180.000 9.424 2.705 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.619 180.000 5.381 0.882 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 171.622 180.000 8.378 2.138 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -172.122 180.000 -7.878 1.890 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.316 180.000 5.684 0.984 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.196 180.000 -5.804 1.026 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.071 180.000 -6.929 1.462 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.349 180.000 -5.651 0.973 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.341 180.000 5.659 0.976 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -172.695 180.000 -7.305 1.626 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.536 180.000 -5.464 0.910 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.578 180.000 -5.422 0.896 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.620 180.000 -6.380 1.240 100.000 0 ( 115 CA | 115 C | 116 N | 116 CA ) 174.436 180.000 5.564 0.943 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.190 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18970 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 6013 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 6013 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 201623 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4384.312 grad(E)=2.399 E(BOND)=59.775 E(ANGL)=197.038 | | E(DIHE)=563.760 E(IMPR)=60.164 E(VDW )=-514.866 E(ELEC)=-4837.854 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=84.074 | | 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 | ------------------------------------------------------------------------------- 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 6013 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_20.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= 6013 current= 0 HEAP: maximum use= 2774309 current use= 822672 X-PLOR: total CPU time= 3475.6399 s X-PLOR: entry time at 16:33:02 10-Sep-04 X-PLOR: exit time at 17:31:01 10-Sep-04