XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:32:52 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 1707.24 COOR>REMARK E-NOE_restraints: 42.8859 COOR>REMARK E-CDIH_restraints: 6.3457 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.417181E-02 COOR>REMARK RMS-CDIH_restraints: 0.750346 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 0 27 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 16:23:43 created by user: COOR>ATOM 1 HA MET 1 1.395 0.225 -2.054 1.00 0.00 COOR>ATOM 2 CB MET 1 3.161 1.075 -1.188 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: waterrefine18.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.957000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.636000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.998000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -61.835000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.806000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.519000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1984(MAXB= 36000) NTHETA= 3606(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2608(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2000(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2000(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2000(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1984(MAXA= 36000) NBOND= 2000(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1999(MAXA= 36000) NBOND= 2010(MAXB= 36000) NTHETA= 3619(MAXT= 36000) NGRP= 141(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2647(MAXA= 36000) NBOND= 2442(MAXB= 36000) NTHETA= 3835(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2044(MAXA= 36000) NBOND= 2040(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 156(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2692(MAXA= 36000) NBOND= 2472(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2125(MAXA= 36000) NBOND= 2094(MAXB= 36000) NTHETA= 3661(MAXT= 36000) NGRP= 183(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3877(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2356(MAXA= 36000) NBOND= 2248(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 260(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3004(MAXA= 36000) NBOND= 2680(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 476(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2256(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2688(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2371(MAXA= 36000) NBOND= 2258(MAXB= 36000) NTHETA= 3743(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3019(MAXA= 36000) NBOND= 2690(MAXB= 36000) NTHETA= 3959(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2476(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 300(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 2760(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2476(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 3778(MAXT= 36000) NGRP= 300(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 2760(MAXB= 36000) NTHETA= 3994(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2500(MAXA= 36000) NBOND= 2344(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 308(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3148(MAXA= 36000) NBOND= 2776(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 524(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 2755(MAXA= 36000) NBOND= 2514(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2946(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2755(MAXA= 36000) NBOND= 2514(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3403(MAXA= 36000) NBOND= 2946(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3046(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2744(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3176(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3256(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3934(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 645(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4159(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 861(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 4184(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3786(MAXB= 36000) NTHETA= 4507(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3786(MAXB= 36000) NTHETA= 4507(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3354(MAXB= 36000) NTHETA= 4291(MAXT= 36000) NGRP= 813(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 3786(MAXB= 36000) NTHETA= 4507(MAXT= 36000) NGRP= 1029(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3356(MAXB= 36000) NTHETA= 4292(MAXT= 36000) NGRP= 814(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3370(MAXB= 36000) NTHETA= 4299(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 3802(MAXB= 36000) NTHETA= 4515(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4075(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 4311(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4723(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 4527(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 4381(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4597(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 4433(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5089(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 4649(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3638(MAXB= 36000) NTHETA= 4433(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5089(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 4649(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 3760(MAXB= 36000) NTHETA= 4494(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4192(MAXB= 36000) NTHETA= 4710(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4557(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4813(MAXA= 36000) NBOND= 3886(MAXB= 36000) NTHETA= 4557(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 3972(MAXB= 36000) NTHETA= 4600(MAXT= 36000) NGRP= 1122(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5590(MAXA= 36000) NBOND= 4404(MAXB= 36000) NTHETA= 4816(MAXT= 36000) NGRP= 1338(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4106(MAXB= 36000) NTHETA= 4667(MAXT= 36000) NGRP= 1189(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4538(MAXB= 36000) NTHETA= 4883(MAXT= 36000) NGRP= 1405(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 4695(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 4911(MAXT= 36000) NGRP= 1433(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4696(MAXT= 36000) NGRP= 1218(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5878(MAXA= 36000) NBOND= 4596(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1434(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5332(MAXA= 36000) NBOND= 4232(MAXB= 36000) NTHETA= 4730(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4664(MAXB= 36000) NTHETA= 4946(MAXT= 36000) NGRP= 1468(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5386(MAXA= 36000) NBOND= 4268(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5386(MAXA= 36000) NBOND= 4268(MAXB= 36000) NTHETA= 4748(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 4700(MAXB= 36000) NTHETA= 4964(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5503(MAXA= 36000) NBOND= 4346(MAXB= 36000) NTHETA= 4787(MAXT= 36000) NGRP= 1309(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6151(MAXA= 36000) NBOND= 4778(MAXB= 36000) NTHETA= 5003(MAXT= 36000) NGRP= 1525(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4472(MAXB= 36000) NTHETA= 4850(MAXT= 36000) NGRP= 1372(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6340(MAXA= 36000) NBOND= 4904(MAXB= 36000) NTHETA= 5066(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4554(MAXB= 36000) NTHETA= 4891(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 4986(MAXB= 36000) NTHETA= 5107(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4554(MAXB= 36000) NTHETA= 4891(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6463(MAXA= 36000) NBOND= 4986(MAXB= 36000) NTHETA= 5107(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5845(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 4901(MAXT= 36000) NGRP= 1423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6493(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 5117(MAXT= 36000) NGRP= 1639(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4640(MAXB= 36000) NTHETA= 4934(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5072(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5076(MAXB= 36000) NTHETA= 5152(MAXT= 36000) NGRP= 1674(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4644(MAXB= 36000) NTHETA= 4936(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 3 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 6 atoms have been selected out of 5950 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 5950 SELRPN: 2 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 5950 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5950 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5950 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5950 SELRPN: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11970 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 565907 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9812.464 grad(E)=119.996 E(BOND)=148.539 E(ANGL)=85.795 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2890.470 E(ELEC)=-13943.378 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9902.523 grad(E)=119.871 E(BOND)=152.447 E(ANGL)=91.692 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2881.833 E(ELEC)=-14034.605 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10065.140 grad(E)=119.800 E(BOND)=251.100 E(ANGL)=234.950 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2848.344 E(ELEC)=-14405.643 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10249.346 grad(E)=119.701 E(BOND)=387.765 E(ANGL)=150.178 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2823.716 E(ELEC)=-14617.114 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10331.337 grad(E)=119.729 E(BOND)=649.275 E(ANGL)=96.567 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2795.953 E(ELEC)=-14879.243 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10589.809 grad(E)=119.695 E(BOND)=693.730 E(ANGL)=99.610 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2793.001 E(ELEC)=-15182.261 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10754.915 grad(E)=119.852 E(BOND)=1025.960 E(ANGL)=124.039 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2805.287 E(ELEC)=-15716.310 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11151.151 grad(E)=120.155 E(BOND)=866.116 E(ANGL)=200.632 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2851.431 E(ELEC)=-16075.440 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11153.571 grad(E)=120.081 E(BOND)=866.780 E(ANGL)=177.975 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2845.936 E(ELEC)=-16050.372 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11603.438 grad(E)=119.869 E(BOND)=804.971 E(ANGL)=162.098 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2882.642 E(ELEC)=-16459.259 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11603.725 grad(E)=119.881 E(BOND)=807.100 E(ANGL)=168.167 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2884.395 E(ELEC)=-16469.497 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11768.430 grad(E)=119.786 E(BOND)=532.973 E(ANGL)=147.832 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2872.577 E(ELEC)=-16327.923 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11783.343 grad(E)=119.697 E(BOND)=576.656 E(ANGL)=119.130 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2874.642 E(ELEC)=-16359.880 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11859.101 grad(E)=119.659 E(BOND)=487.196 E(ANGL)=100.432 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2872.324 E(ELEC)=-16325.163 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11880.799 grad(E)=119.695 E(BOND)=429.972 E(ANGL)=106.391 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2870.840 E(ELEC)=-16294.111 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11953.563 grad(E)=119.733 E(BOND)=356.751 E(ANGL)=205.231 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2855.179 E(ELEC)=-16376.833 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11957.844 grad(E)=119.693 E(BOND)=367.288 E(ANGL)=172.099 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2857.780 E(ELEC)=-16361.120 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565977 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12075.013 grad(E)=119.681 E(BOND)=322.753 E(ANGL)=169.867 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2851.222 E(ELEC)=-16424.965 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-12182.724 grad(E)=119.785 E(BOND)=347.064 E(ANGL)=181.463 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2849.060 E(ELEC)=-16566.422 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12371.652 grad(E)=119.885 E(BOND)=538.930 E(ANGL)=157.833 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2829.444 E(ELEC)=-16903.969 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12376.149 grad(E)=119.834 E(BOND)=501.888 E(ANGL)=145.165 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2830.098 E(ELEC)=-16859.410 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12538.447 grad(E)=119.690 E(BOND)=722.534 E(ANGL)=109.150 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2796.294 E(ELEC)=-17172.535 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12543.315 grad(E)=119.667 E(BOND)=676.032 E(ANGL)=101.247 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2800.339 E(ELEC)=-17127.042 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12593.583 grad(E)=119.648 E(BOND)=632.829 E(ANGL)=106.072 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2796.281 E(ELEC)=-17134.875 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-12609.886 grad(E)=119.673 E(BOND)=612.461 E(ANGL)=121.473 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2792.646 E(ELEC)=-17142.575 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12681.577 grad(E)=119.684 E(BOND)=464.117 E(ANGL)=113.985 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2799.095 E(ELEC)=-17064.884 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12682.016 grad(E)=119.695 E(BOND)=454.162 E(ANGL)=116.256 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2799.791 E(ELEC)=-17058.334 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12787.925 grad(E)=119.656 E(BOND)=414.114 E(ANGL)=125.169 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2825.006 E(ELEC)=-17158.325 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12809.826 grad(E)=119.689 E(BOND)=417.187 E(ANGL)=151.638 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2850.199 E(ELEC)=-17234.960 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-12866.585 grad(E)=119.837 E(BOND)=371.775 E(ANGL)=163.457 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2878.082 E(ELEC)=-17286.009 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-12882.762 grad(E)=119.713 E(BOND)=378.226 E(ANGL)=134.188 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2867.588 E(ELEC)=-17268.874 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13006.060 grad(E)=119.669 E(BOND)=393.399 E(ANGL)=112.152 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2885.352 E(ELEC)=-17403.073 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566653 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-13069.750 grad(E)=119.725 E(BOND)=493.212 E(ANGL)=124.316 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2922.152 E(ELEC)=-17615.540 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-12896.809 grad(E)=120.350 E(BOND)=904.709 E(ANGL)=456.735 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=3026.740 E(ELEC)=-18291.102 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-13140.923 grad(E)=119.707 E(BOND)=600.835 E(ANGL)=160.623 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2954.019 E(ELEC)=-17862.510 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-13231.773 grad(E)=119.668 E(BOND)=575.675 E(ANGL)=123.226 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2975.792 E(ELEC)=-17912.577 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13246.175 grad(E)=119.706 E(BOND)=574.333 E(ANGL)=124.689 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=2989.673 E(ELEC)=-17940.980 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13291.590 grad(E)=119.733 E(BOND)=639.525 E(ANGL)=135.824 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=3054.562 E(ELEC)=-18127.610 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-13317.525 grad(E)=119.657 E(BOND)=595.903 E(ANGL)=111.436 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=3029.681 E(ELEC)=-18060.654 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13358.444 grad(E)=119.643 E(BOND)=551.832 E(ANGL)=112.378 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=3036.540 E(ELEC)=-18065.304 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- 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 5950 X-PLOR> vector do (refx=x) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 566981 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 =-13358.444 grad(E)=119.643 E(BOND)=551.832 E(ANGL)=112.378 | | E(DIHE)=936.988 E(IMPR)=19.890 E(VDW )=3036.540 E(ELEC)=-18065.304 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=42.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13473.887 grad(E)=111.353 E(BOND)=551.086 E(ANGL)=112.326 | | E(DIHE)=936.977 E(IMPR)=19.886 E(VDW )=2922.035 E(ELEC)=-18065.347 | | E(HARM)=0.001 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=42.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14215.710 grad(E)=59.565 E(BOND)=545.160 E(ANGL)=111.968 | | E(DIHE)=936.881 E(IMPR)=19.848 E(VDW )=2186.991 E(ELEC)=-18065.692 | | E(HARM)=0.056 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=42.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14737.070 grad(E)=26.046 E(BOND)=538.708 E(ANGL)=111.804 | | E(DIHE)=936.739 E(IMPR)=19.799 E(VDW )=1671.645 E(ELEC)=-18066.076 | | E(HARM)=0.302 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=43.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14962.891 grad(E)=13.879 E(BOND)=534.265 E(ANGL)=112.122 | | E(DIHE)=936.594 E(IMPR)=19.755 E(VDW )=1446.952 E(ELEC)=-18066.346 | | E(HARM)=0.762 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=47.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15059.500 grad(E)=10.409 E(BOND)=531.351 E(ANGL)=113.000 | | E(DIHE)=936.448 E(IMPR)=19.720 E(VDW )=1346.039 E(ELEC)=-18066.508 | | E(HARM)=1.452 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=53.138 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-15097.444 grad(E)=9.499 E(BOND)=505.093 E(ANGL)=111.465 | | E(DIHE)=936.214 E(IMPR)=19.513 E(VDW )=1337.237 E(ELEC)=-18066.783 | | E(HARM)=1.478 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=52.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15256.967 grad(E)=6.249 E(BOND)=425.242 E(ANGL)=113.529 | | E(DIHE)=934.162 E(IMPR)=17.968 E(VDW )=1265.042 E(ELEC)=-18069.192 | | E(HARM)=2.459 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=50.935 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15378.273 grad(E)=3.958 E(BOND)=399.826 E(ANGL)=114.717 | | E(DIHE)=932.638 E(IMPR)=16.437 E(VDW )=1168.456 E(ELEC)=-18074.612 | | E(HARM)=4.129 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=58.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-15442.694 grad(E)=4.358 E(BOND)=397.283 E(ANGL)=123.397 | | E(DIHE)=930.704 E(IMPR)=15.512 E(VDW )=1088.170 E(ELEC)=-18081.391 | | E(HARM)=7.329 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=74.175 | | 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 566943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15556.437 grad(E)=4.339 E(BOND)=362.214 E(ANGL)=127.668 | | E(DIHE)=928.550 E(IMPR)=18.878 E(VDW )=1023.828 E(ELEC)=-18107.187 | | E(HARM)=10.647 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=75.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15558.518 grad(E)=5.057 E(BOND)=369.089 E(ANGL)=130.135 | | E(DIHE)=928.224 E(IMPR)=19.456 E(VDW )=1014.687 E(ELEC)=-18111.162 | | E(HARM)=11.339 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=75.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-15709.614 grad(E)=4.398 E(BOND)=360.306 E(ANGL)=150.905 | | E(DIHE)=923.358 E(IMPR)=24.290 E(VDW )=919.452 E(ELEC)=-18172.445 | | E(HARM)=19.451 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=58.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-15725.080 grad(E)=5.868 E(BOND)=384.806 E(ANGL)=170.106 | | E(DIHE)=921.327 E(IMPR)=27.488 E(VDW )=884.887 E(ELEC)=-18199.098 | | E(HARM)=24.482 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=52.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-15856.979 grad(E)=4.987 E(BOND)=359.550 E(ANGL)=230.929 | | E(DIHE)=915.027 E(IMPR)=41.559 E(VDW )=824.944 E(ELEC)=-18312.020 | | E(HARM)=45.726 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=25.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-15864.158 grad(E)=3.898 E(BOND)=346.723 E(ANGL)=215.134 | | E(DIHE)=916.134 E(IMPR)=38.532 E(VDW )=829.777 E(ELEC)=-18291.305 | | E(HARM)=40.994 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=29.828 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15929.011 grad(E)=3.547 E(BOND)=357.552 E(ANGL)=209.549 | | E(DIHE)=915.162 E(IMPR)=40.538 E(VDW )=817.796 E(ELEC)=-18350.224 | | E(HARM)=48.148 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=27.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15929.578 grad(E)=3.871 E(BOND)=363.627 E(ANGL)=209.659 | | E(DIHE)=915.065 E(IMPR)=40.773 E(VDW )=816.718 E(ELEC)=-18356.271 | | E(HARM)=48.962 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=26.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16007.651 grad(E)=3.215 E(BOND)=401.048 E(ANGL)=189.053 | | E(DIHE)=913.415 E(IMPR)=42.047 E(VDW )=789.822 E(ELEC)=-18433.847 | | E(HARM)=57.065 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=32.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-16012.562 grad(E)=3.961 E(BOND)=426.498 E(ANGL)=185.874 | | E(DIHE)=912.916 E(IMPR)=42.637 E(VDW )=782.521 E(ELEC)=-18458.512 | | E(HARM)=60.027 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=34.453 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16084.155 grad(E)=3.950 E(BOND)=450.905 E(ANGL)=164.745 | | E(DIHE)=910.951 E(IMPR)=43.340 E(VDW )=771.454 E(ELEC)=-18542.395 | | E(HARM)=71.605 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=43.638 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16085.580 grad(E)=3.451 E(BOND)=440.850 E(ANGL)=165.148 | | E(DIHE)=911.166 E(IMPR)=43.144 E(VDW )=772.410 E(ELEC)=-18532.103 | | E(HARM)=69.987 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=42.383 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16141.001 grad(E)=3.417 E(BOND)=418.205 E(ANGL)=156.812 | | E(DIHE)=910.811 E(IMPR)=43.658 E(VDW )=772.568 E(ELEC)=-18568.643 | | E(HARM)=78.607 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=45.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16141.012 grad(E)=3.371 E(BOND)=417.942 E(ANGL)=156.774 | | E(DIHE)=910.814 E(IMPR)=43.642 E(VDW )=772.550 E(ELEC)=-18568.133 | | E(HARM)=78.473 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=45.349 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16200.942 grad(E)=2.920 E(BOND)=376.836 E(ANGL)=158.383 | | E(DIHE)=909.054 E(IMPR)=44.000 E(VDW )=766.163 E(ELEC)=-18592.630 | | E(HARM)=88.876 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=45.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16201.604 grad(E)=3.232 E(BOND)=376.801 E(ANGL)=159.588 | | E(DIHE)=908.859 E(IMPR)=44.115 E(VDW )=765.544 E(ELEC)=-18595.480 | | E(HARM)=90.225 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=45.815 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16254.971 grad(E)=3.345 E(BOND)=345.598 E(ANGL)=159.833 | | E(DIHE)=907.093 E(IMPR)=44.570 E(VDW )=767.629 E(ELEC)=-18628.103 | | E(HARM)=102.325 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=41.795 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16254.992 grad(E)=3.281 E(BOND)=345.397 E(ANGL)=159.670 | | E(DIHE)=907.125 E(IMPR)=44.550 E(VDW )=767.562 E(ELEC)=-18627.478 | | E(HARM)=102.068 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=41.865 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16312.710 grad(E)=3.266 E(BOND)=338.259 E(ANGL)=160.253 | | E(DIHE)=906.161 E(IMPR)=45.851 E(VDW )=769.067 E(ELEC)=-18691.781 | | E(HARM)=116.432 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=38.230 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16313.048 grad(E)=3.523 E(BOND)=340.919 E(ANGL)=161.050 | | E(DIHE)=906.083 E(IMPR)=46.004 E(VDW )=769.296 E(ELEC)=-18697.093 | | E(HARM)=117.736 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=37.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16382.971 grad(E)=2.975 E(BOND)=355.623 E(ANGL)=167.321 | | E(DIHE)=903.832 E(IMPR)=46.622 E(VDW )=767.300 E(ELEC)=-18800.789 | | E(HARM)=136.573 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=36.540 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16385.971 grad(E)=3.600 E(BOND)=369.372 E(ANGL)=171.944 | | E(DIHE)=903.275 E(IMPR)=46.990 E(VDW )=767.207 E(ELEC)=-18827.312 | | E(HARM)=141.907 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=36.310 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-16439.938 grad(E)=4.005 E(BOND)=416.230 E(ANGL)=186.030 | | E(DIHE)=899.937 E(IMPR)=49.181 E(VDW )=772.191 E(ELEC)=-18974.412 | | E(HARM)=169.724 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=37.792 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16443.826 grad(E)=3.123 E(BOND)=395.113 E(ANGL)=180.785 | | E(DIHE)=900.607 E(IMPR)=48.591 E(VDW )=770.845 E(ELEC)=-18944.075 | | E(HARM)=163.564 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=37.382 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16486.865 grad(E)=2.873 E(BOND)=414.859 E(ANGL)=185.043 | | E(DIHE)=899.205 E(IMPR)=49.991 E(VDW )=773.820 E(ELEC)=-19031.382 | | E(HARM)=180.777 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=39.262 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16486.876 grad(E)=2.829 E(BOND)=414.004 E(ANGL)=184.898 | | E(DIHE)=899.227 E(IMPR)=49.965 E(VDW )=773.761 E(ELEC)=-19030.023 | | E(HARM)=180.495 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=39.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16530.562 grad(E)=2.445 E(BOND)=417.548 E(ANGL)=181.212 | | E(DIHE)=897.970 E(IMPR)=50.462 E(VDW )=776.844 E(ELEC)=-19087.979 | | E(HARM)=193.355 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=38.551 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-16534.618 grad(E)=3.207 E(BOND)=429.048 E(ANGL)=182.222 | | E(DIHE)=897.464 E(IMPR)=50.785 E(VDW )=778.342 E(ELEC)=-19111.788 | | E(HARM)=199.018 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=38.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16587.014 grad(E)=2.787 E(BOND)=416.898 E(ANGL)=185.768 | | E(DIHE)=895.511 E(IMPR)=51.818 E(VDW )=778.770 E(ELEC)=-19175.471 | | E(HARM)=219.070 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=37.531 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16587.419 grad(E)=3.046 E(BOND)=419.019 E(ANGL)=187.064 | | E(DIHE)=895.326 E(IMPR)=51.961 E(VDW )=778.904 E(ELEC)=-19181.618 | | E(HARM)=221.149 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=37.490 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.568 grad(E)=3.098 E(BOND)=419.019 E(ANGL)=187.064 | | E(DIHE)=895.326 E(IMPR)=51.961 E(VDW )=778.904 E(ELEC)=-19181.618 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=37.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16817.615 grad(E)=2.536 E(BOND)=410.657 E(ANGL)=186.319 | | E(DIHE)=895.300 E(IMPR)=51.922 E(VDW )=778.112 E(ELEC)=-19180.674 | | E(HARM)=0.004 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=37.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.758 grad(E)=2.020 E(BOND)=394.163 E(ANGL)=184.830 | | E(DIHE)=895.200 E(IMPR)=51.773 E(VDW )=774.871 E(ELEC)=-19176.671 | | E(HARM)=0.113 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=38.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16851.726 grad(E)=1.485 E(BOND)=380.648 E(ANGL)=183.330 | | E(DIHE)=894.834 E(IMPR)=51.979 E(VDW )=770.243 E(ELEC)=-19174.328 | | E(HARM)=0.239 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=39.714 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16858.192 grad(E)=2.188 E(BOND)=375.141 E(ANGL)=183.629 | | E(DIHE)=894.441 E(IMPR)=52.269 E(VDW )=765.415 E(ELEC)=-19171.750 | | E(HARM)=0.512 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=41.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-16884.442 grad(E)=2.016 E(BOND)=359.859 E(ANGL)=186.207 | | E(DIHE)=893.335 E(IMPR)=53.633 E(VDW )=753.852 E(ELEC)=-19177.285 | | E(HARM)=1.500 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=42.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16884.776 grad(E)=2.252 E(BOND)=359.960 E(ANGL)=187.091 | | E(DIHE)=893.199 E(IMPR)=53.839 E(VDW )=752.486 E(ELEC)=-19177.989 | | E(HARM)=1.679 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=43.004 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16913.081 grad(E)=2.348 E(BOND)=356.504 E(ANGL)=192.942 | | E(DIHE)=892.438 E(IMPR)=56.728 E(VDW )=743.391 E(ELEC)=-19205.244 | | E(HARM)=3.825 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=42.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16913.202 grad(E)=2.503 E(BOND)=357.463 E(ANGL)=193.722 | | E(DIHE)=892.387 E(IMPR)=56.957 E(VDW )=742.813 E(ELEC)=-19207.154 | | E(HARM)=4.021 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=42.738 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16948.310 grad(E)=2.087 E(BOND)=363.391 E(ANGL)=201.754 | | E(DIHE)=891.422 E(IMPR)=60.305 E(VDW )=739.974 E(ELEC)=-19258.645 | | E(HARM)=7.475 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=40.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16950.448 grad(E)=2.606 E(BOND)=371.170 E(ANGL)=205.991 | | E(DIHE)=891.128 E(IMPR)=61.513 E(VDW )=739.417 E(ELEC)=-19274.968 | | E(HARM)=8.872 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=39.892 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16984.274 grad(E)=2.824 E(BOND)=400.136 E(ANGL)=218.952 | | E(DIHE)=889.441 E(IMPR)=65.302 E(VDW )=740.804 E(ELEC)=-19355.856 | | E(HARM)=15.797 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=36.861 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-16984.538 grad(E)=2.598 E(BOND)=395.684 E(ANGL)=217.454 | | E(DIHE)=889.575 E(IMPR)=64.962 E(VDW )=740.592 E(ELEC)=-19349.307 | | E(HARM)=15.138 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=37.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-17017.283 grad(E)=2.555 E(BOND)=415.991 E(ANGL)=225.752 | | E(DIHE)=888.694 E(IMPR)=67.636 E(VDW )=745.426 E(ELEC)=-19422.129 | | E(HARM)=23.116 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=35.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.306 grad(E)=2.488 E(BOND)=414.826 E(ANGL)=225.398 | | E(DIHE)=888.716 E(IMPR)=67.559 E(VDW )=745.280 E(ELEC)=-19420.216 | | E(HARM)=22.877 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=35.877 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17052.455 grad(E)=2.297 E(BOND)=417.400 E(ANGL)=232.425 | | E(DIHE)=887.757 E(IMPR)=68.778 E(VDW )=750.053 E(ELEC)=-19478.617 | | E(HARM)=31.510 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=36.775 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-17053.449 grad(E)=2.717 E(BOND)=422.431 E(ANGL)=234.736 | | E(DIHE)=887.577 E(IMPR)=69.057 E(VDW )=751.115 E(ELEC)=-19490.286 | | E(HARM)=33.463 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=36.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17097.775 grad(E)=2.581 E(BOND)=414.651 E(ANGL)=241.764 | | E(DIHE)=885.765 E(IMPR)=69.360 E(VDW )=755.195 E(ELEC)=-19552.686 | | E(HARM)=46.741 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=39.591 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.120 grad(E)=3.234 E(BOND)=420.061 E(ANGL)=245.498 | | E(DIHE)=885.270 E(IMPR)=69.522 E(VDW )=756.708 E(ELEC)=-19570.975 | | E(HARM)=51.169 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=40.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17157.489 grad(E)=2.808 E(BOND)=400.069 E(ANGL)=255.103 | | E(DIHE)=883.357 E(IMPR)=69.525 E(VDW )=767.859 E(ELEC)=-19652.950 | | E(HARM)=73.117 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=43.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17160.498 grad(E)=3.481 E(BOND)=404.039 E(ANGL)=260.117 | | E(DIHE)=882.846 E(IMPR)=69.648 E(VDW )=771.557 E(ELEC)=-19676.984 | | E(HARM)=80.418 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=44.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17226.236 grad(E)=3.194 E(BOND)=386.689 E(ANGL)=268.772 | | E(DIHE)=880.470 E(IMPR)=69.809 E(VDW )=794.148 E(ELEC)=-19792.297 | | E(HARM)=116.153 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=46.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17226.742 grad(E)=3.468 E(BOND)=389.099 E(ANGL)=270.600 | | E(DIHE)=880.253 E(IMPR)=69.892 E(VDW )=796.541 E(ELEC)=-19803.533 | | E(HARM)=120.018 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=47.187 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17271.252 grad(E)=3.967 E(BOND)=409.259 E(ANGL)=274.915 | | E(DIHE)=877.418 E(IMPR)=70.436 E(VDW )=826.725 E(ELEC)=-19944.828 | | E(HARM)=165.376 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=46.073 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-17276.129 grad(E)=2.952 E(BOND)=392.945 E(ANGL)=271.595 | | E(DIHE)=878.078 E(IMPR)=70.159 E(VDW )=818.899 E(ELEC)=-19910.696 | | E(HARM)=153.677 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=46.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17317.470 grad(E)=2.388 E(BOND)=405.855 E(ANGL)=263.563 | | E(DIHE)=877.000 E(IMPR)=70.030 E(VDW )=839.458 E(ELEC)=-19996.683 | | E(HARM)=177.840 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=43.096 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17318.949 grad(E)=2.800 E(BOND)=414.534 E(ANGL)=263.008 | | E(DIHE)=876.762 E(IMPR)=70.070 E(VDW )=844.515 E(ELEC)=-20016.457 | | E(HARM)=183.722 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=42.455 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17351.853 grad(E)=2.871 E(BOND)=438.455 E(ANGL)=252.433 | | E(DIHE)=875.607 E(IMPR)=70.081 E(VDW )=868.401 E(ELEC)=-20109.095 | | E(HARM)=209.667 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=39.785 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17352.366 grad(E)=2.570 E(BOND)=432.853 E(ANGL)=252.832 | | E(DIHE)=875.728 E(IMPR)=70.045 E(VDW )=865.616 E(ELEC)=-20098.832 | | E(HARM)=206.663 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=40.041 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17378.869 grad(E)=2.427 E(BOND)=441.535 E(ANGL)=247.203 | | E(DIHE)=874.634 E(IMPR)=70.298 E(VDW )=877.945 E(ELEC)=-20156.275 | | E(HARM)=223.661 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=40.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17378.876 grad(E)=2.394 E(BOND)=441.060 E(ANGL)=247.221 | | E(DIHE)=874.651 E(IMPR)=70.290 E(VDW )=877.733 E(ELEC)=-20155.322 | | E(HARM)=223.368 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=40.072 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17405.068 grad(E)=2.036 E(BOND)=431.144 E(ANGL)=242.358 | | E(DIHE)=874.091 E(IMPR)=70.620 E(VDW )=885.686 E(ELEC)=-20187.109 | | E(HARM)=234.413 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=41.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17406.378 grad(E)=2.385 E(BOND)=432.379 E(ANGL)=242.323 | | E(DIHE)=873.950 E(IMPR)=70.783 E(VDW )=888.091 E(ELEC)=-20196.004 | | E(HARM)=237.662 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=42.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17426.004 grad(E)=2.695 E(BOND)=412.696 E(ANGL)=243.715 | | E(DIHE)=873.356 E(IMPR)=70.914 E(VDW )=893.407 E(ELEC)=-20215.978 | | E(HARM)=248.648 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=45.091 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-17427.723 grad(E)=2.031 E(BOND)=412.231 E(ANGL)=242.562 | | E(DIHE)=873.477 E(IMPR)=70.845 E(VDW )=892.094 E(ELEC)=-20211.550 | | E(HARM)=246.117 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=44.413 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-17447.748 grad(E)=1.471 E(BOND)=395.138 E(ANGL)=245.322 | | E(DIHE)=872.720 E(IMPR)=71.377 E(VDW )=892.047 E(ELEC)=-20225.217 | | E(HARM)=253.279 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=45.943 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.576 grad(E)=1.899 E(BOND)=392.616 E(ANGL)=247.636 | | E(DIHE)=872.425 E(IMPR)=71.664 E(VDW )=892.238 E(ELEC)=-20230.794 | | E(HARM)=256.354 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=46.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17467.180 grad(E)=2.091 E(BOND)=387.118 E(ANGL)=252.033 | | E(DIHE)=871.512 E(IMPR)=72.477 E(VDW )=889.794 E(ELEC)=-20251.918 | | E(HARM)=263.526 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=46.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17467.282 grad(E)=1.941 E(BOND)=386.523 E(ANGL)=251.512 | | E(DIHE)=871.574 E(IMPR)=72.407 E(VDW )=889.934 E(ELEC)=-20250.423 | | E(HARM)=262.992 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=46.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17487.749 grad(E)=1.731 E(BOND)=391.187 E(ANGL)=254.552 | | E(DIHE)=870.884 E(IMPR)=73.520 E(VDW )=889.266 E(ELEC)=-20282.331 | | E(HARM)=268.990 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=44.320 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10891 -37.04733 -17.21090 velocity [A/ps] : 0.00680 -0.01151 0.00789 ang. mom. [amu A/ps] : 52248.25650 7150.22734-206006.45865 kin. ener. [Kcal/mol] : 0.08567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10891 -37.04733 -17.21090 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15989.221 E(kin)=1767.517 temperature=99.659 | | Etotal =-17756.738 grad(E)=1.832 E(BOND)=391.187 E(ANGL)=254.552 | | E(DIHE)=870.884 E(IMPR)=73.520 E(VDW )=889.266 E(ELEC)=-20282.331 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=44.320 | | 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 569193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14369.625 E(kin)=1555.360 temperature=87.697 | | Etotal =-15924.985 grad(E)=16.379 E(BOND)=975.967 E(ANGL)=630.229 | | E(DIHE)=864.225 E(IMPR)=103.103 E(VDW )=888.609 E(ELEC)=-20017.089 | | E(HARM)=578.923 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=46.528 | | 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)=-14978.003 E(kin)=1512.163 temperature=85.261 | | Etotal =-16490.166 grad(E)=13.484 E(BOND)=753.910 E(ANGL)=524.138 | | E(DIHE)=868.404 E(IMPR)=86.249 E(VDW )=941.630 E(ELEC)=-20158.250 | | E(HARM)=443.802 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=45.989 | | 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)=513.166 E(kin)=179.450 temperature=10.118 | | Etotal =419.810 grad(E)=2.338 E(BOND)=101.698 E(ANGL)=89.428 | | E(DIHE)=3.106 E(IMPR)=9.654 E(VDW )=33.316 E(ELEC)=108.038 | | E(HARM)=199.701 E(CDIH)=1.083 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 | ------------------------------------------------------------------------------- NBONDS: found 569575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14574.802 E(kin)=1774.361 temperature=100.045 | | Etotal =-16349.163 grad(E)=15.734 E(BOND)=779.916 E(ANGL)=614.263 | | E(DIHE)=868.390 E(IMPR)=97.247 E(VDW )=965.308 E(ELEC)=-20269.416 | | E(HARM)=541.011 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=49.700 | | 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)=-14438.856 E(kin)=1815.735 temperature=102.378 | | Etotal =-16254.591 grad(E)=14.714 E(BOND)=804.928 E(ANGL)=585.865 | | E(DIHE)=864.608 E(IMPR)=102.638 E(VDW )=914.934 E(ELEC)=-20168.548 | | E(HARM)=587.736 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=48.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.529 E(kin)=125.852 temperature=7.096 | | Etotal =145.059 grad(E)=1.610 E(BOND)=88.961 E(ANGL)=66.139 | | E(DIHE)=2.847 E(IMPR)=3.526 E(VDW )=30.382 E(ELEC)=106.464 | | E(HARM)=31.567 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=1.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14708.430 E(kin)=1663.949 temperature=93.819 | | Etotal =-16372.379 grad(E)=14.099 E(BOND)=779.419 E(ANGL)=555.002 | | E(DIHE)=866.506 E(IMPR)=94.444 E(VDW )=928.282 E(ELEC)=-20163.399 | | E(HARM)=515.769 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=47.342 | | 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 100 steps ----------------------- | E(kin)+E(total)=454.939 E(kin)=216.932 temperature=12.231 | | Etotal =335.433 grad(E)=2.100 E(BOND)=98.889 E(ANGL)=84.489 | | E(DIHE)=3.533 E(IMPR)=10.953 E(VDW )=34.564 E(ELEC)=107.377 | | E(HARM)=160.055 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14579.482 E(kin)=1866.576 temperature=105.244 | | Etotal =-16446.057 grad(E)=13.405 E(BOND)=724.013 E(ANGL)=507.490 | | E(DIHE)=877.786 E(IMPR)=89.470 E(VDW )=888.914 E(ELEC)=-20132.347 | | E(HARM)=542.921 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=52.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14573.393 E(kin)=1777.154 temperature=100.202 | | Etotal =-16350.547 grad(E)=14.337 E(BOND)=784.553 E(ANGL)=561.714 | | E(DIHE)=871.214 E(IMPR)=92.991 E(VDW )=930.452 E(ELEC)=-20177.216 | | E(HARM)=533.759 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=47.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.722 E(kin)=105.641 temperature=5.956 | | Etotal =101.824 grad(E)=1.365 E(BOND)=85.000 E(ANGL)=48.561 | | E(DIHE)=4.888 E(IMPR)=4.581 E(VDW )=18.776 E(ELEC)=42.805 | | E(HARM)=6.007 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14663.418 E(kin)=1701.684 temperature=95.947 | | Etotal =-16365.102 grad(E)=14.179 E(BOND)=781.131 E(ANGL)=557.239 | | E(DIHE)=868.075 E(IMPR)=93.960 E(VDW )=929.005 E(ELEC)=-20168.005 | | E(HARM)=521.766 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=47.514 | | 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)=376.981 E(kin)=194.784 temperature=10.983 | | Etotal =280.307 grad(E)=1.890 E(BOND)=94.517 E(ANGL)=74.532 | | E(DIHE)=4.605 E(IMPR)=9.351 E(VDW )=30.249 E(ELEC)=91.322 | | E(HARM)=131.006 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=2.050 | | 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 569322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14670.427 E(kin)=1713.645 temperature=96.621 | | Etotal =-16384.072 grad(E)=14.686 E(BOND)=795.985 E(ANGL)=562.818 | | E(DIHE)=878.777 E(IMPR)=90.092 E(VDW )=936.115 E(ELEC)=-20224.411 | | E(HARM)=525.799 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=45.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14630.114 E(kin)=1787.124 temperature=100.764 | | Etotal =-16417.238 grad(E)=14.272 E(BOND)=763.620 E(ANGL)=555.163 | | E(DIHE)=874.753 E(IMPR)=92.148 E(VDW )=912.828 E(ELEC)=-20204.746 | | E(HARM)=536.657 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=47.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.491 E(kin)=75.183 temperature=4.239 | | Etotal =72.261 grad(E)=0.759 E(BOND)=69.675 E(ANGL)=29.835 | | E(DIHE)=1.664 E(IMPR)=1.581 E(VDW )=30.995 E(ELEC)=55.535 | | E(HARM)=4.709 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14655.092 E(kin)=1723.044 temperature=97.151 | | Etotal =-16378.136 grad(E)=14.202 E(BOND)=776.753 E(ANGL)=556.720 | | E(DIHE)=869.745 E(IMPR)=93.507 E(VDW )=924.961 E(ELEC)=-20177.190 | | E(HARM)=525.489 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=47.591 | | 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 200 steps ----------------------- | E(kin)+E(total)=326.970 E(kin)=176.741 temperature=9.965 | | Etotal =246.463 grad(E)=1.681 E(BOND)=89.282 E(ANGL)=66.254 | | E(DIHE)=4.996 E(IMPR)=8.174 E(VDW )=31.233 E(ELEC)=85.317 | | E(HARM)=113.662 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=2.049 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10725 -37.04611 -17.21147 velocity [A/ps] : 0.00994 0.00550 -0.00624 ang. mom. [amu A/ps] :-122227.23913-148522.61745 -19930.26352 kin. ener. [Kcal/mol] : 0.05970 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10725 -37.04611 -17.21147 velocity [A/ps] : 0.01838 0.00065 -0.00633 ang. mom. [amu A/ps] : -17910.66774-210045.77750-201303.38672 kin. ener. [Kcal/mol] : 0.13455 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10725 -37.04611 -17.21147 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13346.115 E(kin)=3563.756 temperature=200.937 | | Etotal =-16909.871 grad(E)=14.435 E(BOND)=795.985 E(ANGL)=562.818 | | E(DIHE)=878.777 E(IMPR)=90.092 E(VDW )=936.115 E(ELEC)=-20224.411 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=45.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11040.530 E(kin)=3330.484 temperature=187.784 | | Etotal =-14371.014 grad(E)=23.916 E(BOND)=1510.666 E(ANGL)=1053.266 | | E(DIHE)=878.411 E(IMPR)=114.094 E(VDW )=815.934 E(ELEC)=-19815.388 | | E(HARM)=1009.678 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=56.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11930.285 E(kin)=3171.578 temperature=178.825 | | Etotal =-15101.863 grad(E)=21.590 E(BOND)=1274.250 E(ANGL)=909.765 | | E(DIHE)=871.938 E(IMPR)=99.022 E(VDW )=964.386 E(ELEC)=-20074.208 | | E(HARM)=795.997 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=50.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=747.163 E(kin)=226.365 temperature=12.763 | | Etotal =618.701 grad(E)=1.947 E(BOND)=127.357 E(ANGL)=114.659 | | E(DIHE)=4.026 E(IMPR)=7.400 E(VDW )=82.572 E(ELEC)=163.627 | | E(HARM)=347.332 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11123.151 E(kin)=3564.718 temperature=200.991 | | Etotal =-14687.869 grad(E)=23.985 E(BOND)=1396.748 E(ANGL)=1048.168 | | E(DIHE)=873.809 E(IMPR)=110.577 E(VDW )=1058.958 E(ELEC)=-20157.716 | | E(HARM)=913.869 E(CDIH)=8.071 E(NCS )=0.000 E(NOE )=59.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11031.182 E(kin)=3568.773 temperature=201.220 | | Etotal =-14599.955 grad(E)=23.104 E(BOND)=1393.003 E(ANGL)=1000.539 | | E(DIHE)=872.952 E(IMPR)=112.176 E(VDW )=920.088 E(ELEC)=-19935.163 | | E(HARM)=974.299 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=54.368 | | 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)=41.433 E(kin)=136.751 temperature=7.710 | | Etotal =143.526 grad(E)=1.224 E(BOND)=93.513 E(ANGL)=78.598 | | E(DIHE)=3.796 E(IMPR)=3.759 E(VDW )=71.768 E(ELEC)=113.143 | | E(HARM)=29.741 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=3.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11480.733 E(kin)=3370.176 temperature=190.022 | | Etotal =-14850.909 grad(E)=22.347 E(BOND)=1333.626 E(ANGL)=955.152 | | E(DIHE)=872.445 E(IMPR)=105.599 E(VDW )=942.237 E(ELEC)=-20004.686 | | E(HARM)=885.148 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=52.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=694.321 E(kin)=272.786 temperature=15.381 | | Etotal =514.464 grad(E)=1.794 E(BOND)=126.522 E(ANGL)=108.269 | | E(DIHE)=3.945 E(IMPR)=8.815 E(VDW )=80.467 E(ELEC)=156.910 | | E(HARM)=262.126 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11062.371 E(kin)=3552.730 temperature=200.315 | | Etotal =-14615.101 grad(E)=22.559 E(BOND)=1354.779 E(ANGL)=973.746 | | E(DIHE)=881.291 E(IMPR)=101.182 E(VDW )=906.158 E(ELEC)=-19844.180 | | E(HARM)=951.912 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=52.921 | | 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)=-11133.891 E(kin)=3535.107 temperature=199.322 | | Etotal =-14668.997 grad(E)=22.907 E(BOND)=1379.548 E(ANGL)=987.777 | | E(DIHE)=875.929 E(IMPR)=102.239 E(VDW )=992.130 E(ELEC)=-19988.200 | | E(HARM)=920.616 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=54.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.875 E(kin)=103.607 temperature=5.842 | | Etotal =108.776 grad(E)=0.896 E(BOND)=81.355 E(ANGL)=56.416 | | E(DIHE)=3.077 E(IMPR)=2.240 E(VDW )=60.931 E(ELEC)=93.934 | | E(HARM)=15.687 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11365.119 E(kin)=3425.153 temperature=193.122 | | Etotal =-14790.272 grad(E)=22.534 E(BOND)=1348.934 E(ANGL)=966.027 | | E(DIHE)=873.606 E(IMPR)=104.479 E(VDW )=958.868 E(ELEC)=-19999.190 | | E(HARM)=896.971 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=52.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=590.287 E(kin)=243.374 temperature=13.722 | | Etotal =433.297 grad(E)=1.576 E(BOND)=115.528 E(ANGL)=95.458 | | E(DIHE)=4.029 E(IMPR)=7.482 E(VDW )=78.150 E(ELEC)=139.339 | | E(HARM)=214.868 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11175.490 E(kin)=3638.845 temperature=205.171 | | Etotal =-14814.335 grad(E)=22.270 E(BOND)=1306.596 E(ANGL)=926.518 | | E(DIHE)=875.093 E(IMPR)=96.738 E(VDW )=965.500 E(ELEC)=-19916.380 | | E(HARM)=872.889 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=51.760 | | 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)=-11089.958 E(kin)=3569.528 temperature=201.263 | | Etotal =-14659.486 grad(E)=22.967 E(BOND)=1371.087 E(ANGL)=985.674 | | E(DIHE)=876.853 E(IMPR)=102.328 E(VDW )=939.707 E(ELEC)=-19921.880 | | E(HARM)=926.136 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=54.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.310 E(kin)=73.515 temperature=4.145 | | Etotal =85.201 grad(E)=0.582 E(BOND)=70.358 E(ANGL)=37.154 | | E(DIHE)=2.815 E(IMPR)=3.731 E(VDW )=16.518 E(ELEC)=55.998 | | E(HARM)=23.033 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=2.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11296.329 E(kin)=3461.246 temperature=195.157 | | Etotal =-14757.575 grad(E)=22.642 E(BOND)=1354.472 E(ANGL)=970.939 | | E(DIHE)=874.418 E(IMPR)=103.941 E(VDW )=954.078 E(ELEC)=-19979.863 | | E(HARM)=904.262 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=53.306 | | 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)=525.185 E(kin)=222.896 temperature=12.568 | | Etotal =381.879 grad(E)=1.408 E(BOND)=106.488 E(ANGL)=85.157 | | E(DIHE)=4.016 E(IMPR)=6.807 E(VDW )=68.685 E(ELEC)=128.321 | | E(HARM)=186.864 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=3.821 | | 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] : 30.10796 -37.04818 -17.21399 velocity [A/ps] : 0.02870 -0.00851 0.05429 ang. mom. [amu A/ps] : 44632.26600 178496.63930 123740.70442 kin. ener. [Kcal/mol] : 1.36663 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10796 -37.04818 -17.21399 velocity [A/ps] : -0.00308 0.01359 0.01786 ang. mom. [amu A/ps] : 75221.07036-252030.96600 58636.36619 kin. ener. [Kcal/mol] : 0.18246 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10796 -37.04818 -17.21399 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10387.532 E(kin)=5299.692 temperature=298.815 | | Etotal =-15687.224 grad(E)=21.880 E(BOND)=1306.596 E(ANGL)=926.518 | | E(DIHE)=875.093 E(IMPR)=96.738 E(VDW )=965.500 E(ELEC)=-19916.380 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=51.760 | | 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 569995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7401.103 E(kin)=5110.112 temperature=288.126 | | Etotal =-12511.215 grad(E)=29.505 E(BOND)=2088.840 E(ANGL)=1441.583 | | E(DIHE)=863.083 E(IMPR)=122.573 E(VDW )=877.308 E(ELEC)=-19460.691 | | E(HARM)=1481.335 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=64.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8610.986 E(kin)=4830.479 temperature=272.359 | | Etotal =-13441.465 grad(E)=27.515 E(BOND)=1842.709 E(ANGL)=1293.802 | | E(DIHE)=869.776 E(IMPR)=110.965 E(VDW )=966.945 E(ELEC)=-19766.408 | | E(HARM)=1168.756 E(CDIH)=8.628 E(NCS )=0.000 E(NOE )=63.362 | | 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)=986.832 E(kin)=254.239 temperature=14.335 | | Etotal =843.713 grad(E)=1.629 E(BOND)=170.049 E(ANGL)=115.785 | | E(DIHE)=3.156 E(IMPR)=8.163 E(VDW )=77.764 E(ELEC)=184.517 | | E(HARM)=507.011 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7440.125 E(kin)=5330.474 temperature=300.551 | | Etotal =-12770.599 grad(E)=29.849 E(BOND)=2065.890 E(ANGL)=1457.313 | | E(DIHE)=870.395 E(IMPR)=118.268 E(VDW )=1053.634 E(ELEC)=-19757.042 | | E(HARM)=1352.461 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=58.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7407.914 E(kin)=5334.594 temperature=300.783 | | Etotal =-12742.508 grad(E)=29.187 E(BOND)=2019.302 E(ANGL)=1432.352 | | E(DIHE)=868.872 E(IMPR)=118.858 E(VDW )=948.177 E(ELEC)=-19558.127 | | E(HARM)=1356.521 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=62.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.136 E(kin)=103.830 temperature=5.854 | | Etotal =103.106 grad(E)=0.716 E(BOND)=94.878 E(ANGL)=61.884 | | E(DIHE)=3.121 E(IMPR)=3.494 E(VDW )=54.997 E(ELEC)=91.107 | | E(HARM)=28.752 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=3.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8009.450 E(kin)=5082.536 temperature=286.571 | | Etotal =-13091.987 grad(E)=28.351 E(BOND)=1931.005 E(ANGL)=1363.077 | | E(DIHE)=869.324 E(IMPR)=114.911 E(VDW )=957.561 E(ELEC)=-19662.267 | | E(HARM)=1262.639 E(CDIH)=8.769 E(NCS )=0.000 E(NOE )=62.994 | | 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 100 steps ----------------------- | E(kin)+E(total)=921.469 E(kin)=318.186 temperature=17.940 | | Etotal =695.252 grad(E)=1.511 E(BOND)=163.571 E(ANGL)=115.832 | | E(DIHE)=3.171 E(IMPR)=7.416 E(VDW )=68.000 E(ELEC)=178.938 | | E(HARM)=371.157 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7516.594 E(kin)=5341.159 temperature=301.153 | | Etotal =-12857.754 grad(E)=28.863 E(BOND)=1982.859 E(ANGL)=1436.054 | | E(DIHE)=882.233 E(IMPR)=113.367 E(VDW )=901.441 E(ELEC)=-19569.636 | | E(HARM)=1327.149 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=59.428 | | 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)=-7513.724 E(kin)=5332.041 temperature=300.639 | | Etotal =-12845.765 grad(E)=28.990 E(BOND)=2001.238 E(ANGL)=1420.874 | | E(DIHE)=879.409 E(IMPR)=109.603 E(VDW )=984.938 E(ELEC)=-19632.933 | | E(HARM)=1318.981 E(CDIH)=8.994 E(NCS )=0.000 E(NOE )=63.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.445 E(kin)=95.565 temperature=5.388 | | Etotal =93.598 grad(E)=0.726 E(BOND)=87.529 E(ANGL)=53.937 | | E(DIHE)=4.283 E(IMPR)=6.906 E(VDW )=51.176 E(ELEC)=78.986 | | E(HARM)=16.579 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=2.333 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7844.208 E(kin)=5165.704 temperature=291.261 | | Etotal =-13009.913 grad(E)=28.564 E(BOND)=1954.416 E(ANGL)=1382.343 | | E(DIHE)=872.686 E(IMPR)=113.142 E(VDW )=966.687 E(ELEC)=-19652.489 | | E(HARM)=1281.420 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=63.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=788.004 E(kin)=290.470 temperature=16.378 | | Etotal =581.930 grad(E)=1.337 E(BOND)=146.584 E(ANGL)=103.231 | | E(DIHE)=5.951 E(IMPR)=7.670 E(VDW )=64.205 E(ELEC)=153.677 | | E(HARM)=304.360 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=4.167 | | 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 569833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7631.139 E(kin)=5482.796 temperature=309.139 | | Etotal =-13113.935 grad(E)=28.029 E(BOND)=1889.771 E(ANGL)=1323.925 | | E(DIHE)=888.158 E(IMPR)=112.375 E(VDW )=1022.561 E(ELEC)=-19666.704 | | E(HARM)=1232.261 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=70.855 | | 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)=-7550.189 E(kin)=5342.911 temperature=301.252 | | Etotal =-12893.101 grad(E)=28.945 E(BOND)=1985.714 E(ANGL)=1411.862 | | E(DIHE)=886.695 E(IMPR)=115.482 E(VDW )=937.944 E(ELEC)=-19621.629 | | E(HARM)=1319.897 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=60.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.775 E(kin)=75.241 temperature=4.242 | | Etotal =84.294 grad(E)=0.524 E(BOND)=85.618 E(ANGL)=40.346 | | E(DIHE)=3.156 E(IMPR)=3.766 E(VDW )=45.804 E(ELEC)=69.497 | | E(HARM)=33.559 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=5.798 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7770.704 E(kin)=5210.006 temperature=293.758 | | Etotal =-12980.710 grad(E)=28.659 E(BOND)=1962.241 E(ANGL)=1389.723 | | E(DIHE)=876.188 E(IMPR)=113.727 E(VDW )=959.501 E(ELEC)=-19644.774 | | E(HARM)=1291.039 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=62.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=694.325 E(kin)=265.674 temperature=14.980 | | Etotal =508.249 grad(E)=1.199 E(BOND)=134.653 E(ANGL)=92.536 | | E(DIHE)=8.115 E(IMPR)=6.978 E(VDW )=61.409 E(ELEC)=138.197 | | E(HARM)=264.642 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10386 -37.04330 -17.21217 velocity [A/ps] : -0.00002 0.01347 -0.02360 ang. mom. [amu A/ps] : 152921.96211 -148.26929 90257.69874 kin. ener. [Kcal/mol] : 0.26261 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10386 -37.04330 -17.21217 velocity [A/ps] : 0.03399 -0.02430 0.00061 ang. mom. [amu A/ps] : -12925.60396-170092.73403 152791.29152 kin. ener. [Kcal/mol] : 0.62068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10386 -37.04330 -17.21217 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7289.316 E(kin)=7056.880 temperature=397.892 | | Etotal =-14346.196 grad(E)=27.544 E(BOND)=1889.771 E(ANGL)=1323.925 | | E(DIHE)=888.158 E(IMPR)=112.375 E(VDW )=1022.561 E(ELEC)=-19666.704 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=70.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3762.442 E(kin)=6905.708 temperature=389.368 | | Etotal =-10668.150 grad(E)=34.198 E(BOND)=2660.213 E(ANGL)=1878.694 | | E(DIHE)=875.301 E(IMPR)=140.702 E(VDW )=813.395 E(ELEC)=-18994.441 | | E(HARM)=1883.522 E(CDIH)=14.877 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5286.404 E(kin)=6515.477 temperature=367.366 | | Etotal =-11801.881 grad(E)=32.178 E(BOND)=2386.159 E(ANGL)=1670.895 | | E(DIHE)=885.912 E(IMPR)=121.911 E(VDW )=993.571 E(ELEC)=-19398.247 | | E(HARM)=1462.908 E(CDIH)=12.368 E(NCS )=0.000 E(NOE )=62.642 | | 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)=1179.675 E(kin)=273.407 temperature=15.416 | | Etotal =1056.083 grad(E)=1.663 E(BOND)=184.282 E(ANGL)=149.051 | | E(DIHE)=4.839 E(IMPR)=10.122 E(VDW )=140.135 E(ELEC)=276.463 | | E(HARM)=647.263 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3898.969 E(kin)=7079.315 temperature=399.157 | | Etotal =-10978.284 grad(E)=34.608 E(BOND)=2714.386 E(ANGL)=1853.334 | | E(DIHE)=886.574 E(IMPR)=124.882 E(VDW )=1062.065 E(ELEC)=-19411.509 | | E(HARM)=1713.429 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=64.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3769.369 E(kin)=7123.314 temperature=401.637 | | Etotal =-10892.683 grad(E)=34.037 E(BOND)=2631.691 E(ANGL)=1836.025 | | E(DIHE)=877.839 E(IMPR)=135.949 E(VDW )=940.754 E(ELEC)=-19147.173 | | E(HARM)=1748.600 E(CDIH)=14.499 E(NCS )=0.000 E(NOE )=69.133 | | 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)=61.437 E(kin)=97.528 temperature=5.499 | | Etotal =124.776 grad(E)=0.643 E(BOND)=101.501 E(ANGL)=61.585 | | E(DIHE)=6.039 E(IMPR)=6.850 E(VDW )=65.631 E(ELEC)=124.162 | | E(HARM)=37.286 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4527.886 E(kin)=6819.396 temperature=384.502 | | Etotal =-11347.282 grad(E)=33.108 E(BOND)=2508.925 E(ANGL)=1753.460 | | E(DIHE)=881.875 E(IMPR)=128.930 E(VDW )=967.163 E(ELEC)=-19272.710 | | E(HARM)=1605.754 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=65.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1128.296 E(kin)=366.739 temperature=20.678 | | Etotal =878.692 grad(E)=1.566 E(BOND)=192.880 E(ANGL)=140.788 | | E(DIHE)=6.799 E(IMPR)=11.134 E(VDW )=112.561 E(ELEC)=248.362 | | E(HARM)=480.182 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3850.278 E(kin)=7083.758 temperature=399.407 | | Etotal =-10934.036 grad(E)=33.968 E(BOND)=2571.458 E(ANGL)=1827.013 | | E(DIHE)=882.400 E(IMPR)=140.583 E(VDW )=929.487 E(ELEC)=-19104.071 | | E(HARM)=1732.738 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=69.984 | | 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)=-3883.783 E(kin)=7084.672 temperature=399.459 | | Etotal =-10968.455 grad(E)=33.794 E(BOND)=2593.703 E(ANGL)=1822.402 | | E(DIHE)=884.607 E(IMPR)=130.216 E(VDW )=1012.484 E(ELEC)=-19217.965 | | E(HARM)=1718.626 E(CDIH)=15.532 E(NCS )=0.000 E(NOE )=71.941 | | 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)=36.112 E(kin)=84.658 temperature=4.773 | | Etotal =92.146 grad(E)=0.654 E(BOND)=80.939 E(ANGL)=53.985 | | E(DIHE)=2.727 E(IMPR)=5.948 E(VDW )=61.611 E(ELEC)=90.852 | | E(HARM)=13.751 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=5.287 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4313.185 E(kin)=6907.821 temperature=389.487 | | Etotal =-11221.006 grad(E)=33.337 E(BOND)=2537.184 E(ANGL)=1776.441 | | E(DIHE)=882.786 E(IMPR)=129.359 E(VDW )=982.270 E(ELEC)=-19254.462 | | E(HARM)=1643.378 E(CDIH)=14.133 E(NCS )=0.000 E(NOE )=67.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=970.221 E(kin)=328.165 temperature=18.503 | | Etotal =741.252 grad(E)=1.372 E(BOND)=169.064 E(ANGL)=123.458 | | E(DIHE)=5.913 E(IMPR)=9.737 E(VDW )=100.839 E(ELEC)=211.044 | | E(HARM)=395.741 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=6.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3993.203 E(kin)=7227.994 temperature=407.540 | | Etotal =-11221.197 grad(E)=32.797 E(BOND)=2432.352 E(ANGL)=1744.781 | | E(DIHE)=889.654 E(IMPR)=125.123 E(VDW )=995.854 E(ELEC)=-19153.140 | | E(HARM)=1656.691 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=77.138 | | 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)=-3920.052 E(kin)=7119.946 temperature=401.448 | | Etotal =-11039.997 grad(E)=33.724 E(BOND)=2572.178 E(ANGL)=1809.841 | | E(DIHE)=880.563 E(IMPR)=133.703 E(VDW )=961.252 E(ELEC)=-19203.729 | | E(HARM)=1722.692 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=68.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.411 E(kin)=56.607 temperature=3.192 | | Etotal =68.247 grad(E)=0.422 E(BOND)=90.738 E(ANGL)=45.719 | | E(DIHE)=5.595 E(IMPR)=2.765 E(VDW )=19.216 E(ELEC)=82.063 | | E(HARM)=25.664 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=5.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4214.902 E(kin)=6960.852 temperature=392.477 | | Etotal =-11175.754 grad(E)=33.433 E(BOND)=2545.933 E(ANGL)=1784.791 | | E(DIHE)=882.230 E(IMPR)=130.445 E(VDW )=977.015 E(ELEC)=-19241.779 | | E(HARM)=1663.206 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=68.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=857.511 E(kin)=300.012 temperature=16.916 | | Etotal =647.610 grad(E)=1.218 E(BOND)=154.029 E(ANGL)=110.287 | | E(DIHE)=5.914 E(IMPR)=8.749 E(VDW )=88.326 E(ELEC)=188.603 | | E(HARM)=344.677 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10245 -37.04369 -17.21135 velocity [A/ps] : 0.02616 0.03333 -0.00136 ang. mom. [amu A/ps] :-163241.95441-102958.55530 34821.11375 kin. ener. [Kcal/mol] : 0.63892 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10245 -37.04369 -17.21135 velocity [A/ps] : -0.06665 -0.01362 0.02425 ang. mom. [amu A/ps] :-169418.04338-232563.84765 95987.63604 kin. ener. [Kcal/mol] : 1.85430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10245 -37.04369 -17.21135 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3980.487 E(kin)=8897.402 temperature=501.667 | | Etotal =-12877.889 grad(E)=32.307 E(BOND)=2432.352 E(ANGL)=1744.781 | | E(DIHE)=889.654 E(IMPR)=125.123 E(VDW )=995.854 E(ELEC)=-19153.140 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=77.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-144.431 E(kin)=8703.157 temperature=490.715 | | Etotal =-8847.588 grad(E)=38.225 E(BOND)=3282.496 E(ANGL)=2246.595 | | E(DIHE)=886.946 E(IMPR)=155.622 E(VDW )=763.505 E(ELEC)=-18654.056 | | E(HARM)=2382.383 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=74.144 | | 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)=-1843.031 E(kin)=8236.410 temperature=464.398 | | Etotal =-10079.440 grad(E)=36.169 E(BOND)=2950.641 E(ANGL)=2104.450 | | E(DIHE)=882.956 E(IMPR)=138.418 E(VDW )=936.674 E(ELEC)=-18976.873 | | E(HARM)=1791.923 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=77.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1309.013 E(kin)=307.451 temperature=17.335 | | Etotal =1195.122 grad(E)=1.512 E(BOND)=212.840 E(ANGL)=157.730 | | E(DIHE)=7.264 E(IMPR)=8.759 E(VDW )=114.920 E(ELEC)=202.356 | | E(HARM)=806.737 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-243.159 E(kin)=8836.090 temperature=498.210 | | Etotal =-9079.249 grad(E)=38.411 E(BOND)=3306.537 E(ANGL)=2327.737 | | E(DIHE)=876.848 E(IMPR)=140.832 E(VDW )=950.437 E(ELEC)=-18817.482 | | E(HARM)=2046.741 E(CDIH)=13.033 E(NCS )=0.000 E(NOE )=76.068 | | 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)=-156.541 E(kin)=8888.647 temperature=501.173 | | Etotal =-9045.188 grad(E)=37.964 E(BOND)=3206.543 E(ANGL)=2288.247 | | E(DIHE)=881.171 E(IMPR)=146.678 E(VDW )=855.393 E(ELEC)=-18620.166 | | E(HARM)=2108.533 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=74.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.051 E(kin)=98.431 temperature=5.550 | | Etotal =109.166 grad(E)=0.558 E(BOND)=117.870 E(ANGL)=67.829 | | E(DIHE)=3.869 E(IMPR)=5.481 E(VDW )=41.905 E(ELEC)=100.951 | | E(HARM)=85.378 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-999.786 E(kin)=8562.528 temperature=482.785 | | Etotal =-9562.314 grad(E)=37.066 E(BOND)=3078.592 E(ANGL)=2196.349 | | E(DIHE)=882.064 E(IMPR)=142.548 E(VDW )=896.034 E(ELEC)=-18798.519 | | E(HARM)=1950.228 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=75.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1252.496 E(kin)=398.071 temperature=22.445 | | Etotal =993.748 grad(E)=1.451 E(BOND)=214.403 E(ANGL)=152.267 | | E(DIHE)=5.888 E(IMPR)=8.393 E(VDW )=95.567 E(ELEC)=239.540 | | E(HARM)=595.078 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=5.415 | | 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 572367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-125.852 E(kin)=8795.170 temperature=495.903 | | Etotal =-8921.021 grad(E)=37.942 E(BOND)=3165.175 E(ANGL)=2238.250 | | E(DIHE)=891.370 E(IMPR)=142.413 E(VDW )=919.814 E(ELEC)=-18497.073 | | E(HARM)=2122.939 E(CDIH)=15.654 E(NCS )=0.000 E(NOE )=80.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-250.240 E(kin)=8845.887 temperature=498.762 | | Etotal =-9096.127 grad(E)=37.814 E(BOND)=3174.073 E(ANGL)=2232.926 | | E(DIHE)=882.910 E(IMPR)=137.288 E(VDW )=986.953 E(ELEC)=-18670.067 | | E(HARM)=2062.902 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=79.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.588 E(kin)=95.484 temperature=5.384 | | Etotal =123.649 grad(E)=0.516 E(BOND)=88.829 E(ANGL)=58.231 | | E(DIHE)=4.445 E(IMPR)=3.446 E(VDW )=30.369 E(ELEC)=95.140 | | E(HARM)=29.608 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=10.218 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-749.937 E(kin)=8656.981 temperature=488.111 | | Etotal =-9406.918 grad(E)=37.316 E(BOND)=3110.419 E(ANGL)=2208.541 | | E(DIHE)=882.346 E(IMPR)=140.794 E(VDW )=926.340 E(ELEC)=-18755.702 | | E(HARM)=1987.786 E(CDIH)=15.360 E(NCS )=0.000 E(NOE )=77.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1082.564 E(kin)=355.700 temperature=20.056 | | Etotal =843.652 grad(E)=1.271 E(BOND)=187.888 E(ANGL)=129.940 | | E(DIHE)=5.464 E(IMPR)=7.554 E(VDW )=90.736 E(ELEC)=211.983 | | E(HARM)=489.072 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=7.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-114.585 E(kin)=9147.978 temperature=515.795 | | Etotal =-9262.563 grad(E)=37.201 E(BOND)=3084.507 E(ANGL)=2141.867 | | E(DIHE)=902.016 E(IMPR)=145.061 E(VDW )=910.994 E(ELEC)=-18507.731 | | E(HARM)=1962.876 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=83.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-76.099 E(kin)=8874.897 temperature=500.398 | | Etotal =-8950.996 grad(E)=37.969 E(BOND)=3187.774 E(ANGL)=2271.121 | | E(DIHE)=894.832 E(IMPR)=142.385 E(VDW )=899.725 E(ELEC)=-18558.954 | | E(HARM)=2119.501 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=75.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.150 E(kin)=99.354 temperature=5.602 | | Etotal =101.501 grad(E)=0.582 E(BOND)=100.717 E(ANGL)=61.599 | | E(DIHE)=3.482 E(IMPR)=2.880 E(VDW )=21.438 E(ELEC)=71.488 | | E(HARM)=45.928 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=9.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-581.478 E(kin)=8711.460 temperature=491.183 | | Etotal =-9292.938 grad(E)=37.479 E(BOND)=3129.758 E(ANGL)=2224.186 | | E(DIHE)=885.467 E(IMPR)=141.192 E(VDW )=919.687 E(ELEC)=-18706.515 | | E(HARM)=2020.715 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=76.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=981.929 E(kin)=325.981 temperature=18.380 | | Etotal =758.526 grad(E)=1.173 E(BOND)=173.593 E(ANGL)=119.775 | | E(DIHE)=7.393 E(IMPR)=6.734 E(VDW )=80.140 E(ELEC)=205.520 | | E(HARM)=427.988 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.03376 -0.03633 0.01783 ang. mom. [amu A/ps] :-135100.32274 -94172.02592-138125.83381 kin. ener. [Kcal/mol] : 0.98760 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.03437 0.01573 -0.02238 ang. mom. [amu A/ps] :-229528.51528-185571.20444-440094.77846 kin. ener. [Kcal/mol] : 0.68600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 570628 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)=-501.262 E(kin)=8920.147 temperature=502.949 | | Etotal =-9421.408 grad(E)=36.805 E(BOND)=3084.507 E(ANGL)=2141.867 | | E(DIHE)=2706.047 E(IMPR)=145.061 E(VDW )=910.994 E(ELEC)=-18507.731 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=83.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-550.007 E(kin)=8966.436 temperature=505.559 | | Etotal =-9516.443 grad(E)=36.350 E(BOND)=2902.584 E(ANGL)=2368.133 | | E(DIHE)=2248.625 E(IMPR)=165.756 E(VDW )=646.856 E(ELEC)=-17957.373 | | E(HARM)=0.000 E(CDIH)=20.858 E(NCS )=0.000 E(NOE )=88.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-506.710 E(kin)=8874.803 temperature=500.393 | | Etotal =-9381.513 grad(E)=36.417 E(BOND)=3013.676 E(ANGL)=2318.679 | | E(DIHE)=2450.925 E(IMPR)=151.860 E(VDW )=915.934 E(ELEC)=-18331.507 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.754 E(kin)=111.503 temperature=6.287 | | Etotal =121.623 grad(E)=0.254 E(BOND)=96.856 E(ANGL)=77.411 | | E(DIHE)=122.237 E(IMPR)=9.945 E(VDW )=149.672 E(ELEC)=204.790 | | E(HARM)=0.000 E(CDIH)=5.640 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 571922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1117.370 E(kin)=8906.530 temperature=502.181 | | Etotal =-10023.900 grad(E)=35.945 E(BOND)=2835.455 E(ANGL)=2382.504 | | E(DIHE)=2095.421 E(IMPR)=212.823 E(VDW )=628.531 E(ELEC)=-18329.082 | | E(HARM)=0.000 E(CDIH)=35.329 E(NCS )=0.000 E(NOE )=115.118 | | 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)=-853.371 E(kin)=8937.460 temperature=503.925 | | Etotal =-9790.831 grad(E)=35.950 E(BOND)=2935.372 E(ANGL)=2366.623 | | E(DIHE)=2156.922 E(IMPR)=188.921 E(VDW )=640.222 E(ELEC)=-18193.656 | | E(HARM)=0.000 E(CDIH)=18.499 E(NCS )=0.000 E(NOE )=96.265 | | 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)=156.528 E(kin)=78.644 temperature=4.434 | | Etotal =167.508 grad(E)=0.309 E(BOND)=82.030 E(ANGL)=39.893 | | E(DIHE)=37.794 E(IMPR)=11.226 E(VDW )=25.030 E(ELEC)=105.544 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=7.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-680.040 E(kin)=8906.132 temperature=502.159 | | Etotal =-9586.172 grad(E)=36.183 E(BOND)=2974.524 E(ANGL)=2342.651 | | E(DIHE)=2303.923 E(IMPR)=170.390 E(VDW )=778.078 E(ELEC)=-18262.581 | | E(HARM)=0.000 E(CDIH)=18.942 E(NCS )=0.000 E(NOE )=87.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.324 E(kin)=101.441 temperature=5.720 | | Etotal =251.617 grad(E)=0.366 E(BOND)=97.918 E(ANGL)=66.081 | | E(DIHE)=172.611 E(IMPR)=21.351 E(VDW )=174.695 E(ELEC)=176.889 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=11.920 | | 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 575239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1431.833 E(kin)=8918.801 temperature=502.873 | | Etotal =-10350.634 grad(E)=35.604 E(BOND)=2741.879 E(ANGL)=2472.363 | | E(DIHE)=2007.358 E(IMPR)=204.580 E(VDW )=720.247 E(ELEC)=-18640.316 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=126.318 | | 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)=-1330.530 E(kin)=8906.002 temperature=502.152 | | Etotal =-10236.533 grad(E)=35.501 E(BOND)=2868.001 E(ANGL)=2411.162 | | E(DIHE)=2038.172 E(IMPR)=197.784 E(VDW )=619.648 E(ELEC)=-18492.394 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=103.408 | | 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)=92.555 E(kin)=71.389 temperature=4.025 | | Etotal =96.845 grad(E)=0.239 E(BOND)=82.210 E(ANGL)=50.114 | | E(DIHE)=21.278 E(IMPR)=7.765 E(VDW )=43.068 E(ELEC)=90.978 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=11.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-896.870 E(kin)=8906.089 temperature=502.157 | | Etotal =-9802.959 grad(E)=35.956 E(BOND)=2939.016 E(ANGL)=2365.488 | | E(DIHE)=2215.339 E(IMPR)=179.522 E(VDW )=725.268 E(ELEC)=-18339.186 | | E(HARM)=0.000 E(CDIH)=18.524 E(NCS )=0.000 E(NOE )=93.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=355.890 E(kin)=92.515 temperature=5.216 | | Etotal =373.265 grad(E)=0.461 E(BOND)=105.671 E(ANGL)=69.219 | | E(DIHE)=188.966 E(IMPR)=22.153 E(VDW )=162.916 E(ELEC)=188.030 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=13.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1726.757 E(kin)=8823.681 temperature=497.510 | | Etotal =-10550.438 grad(E)=35.609 E(BOND)=2876.555 E(ANGL)=2435.575 | | E(DIHE)=1964.329 E(IMPR)=201.527 E(VDW )=807.413 E(ELEC)=-18953.621 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=107.811 | | 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)=-1594.490 E(kin)=8903.425 temperature=502.006 | | Etotal =-10497.916 grad(E)=35.308 E(BOND)=2844.123 E(ANGL)=2413.705 | | E(DIHE)=1983.038 E(IMPR)=203.490 E(VDW )=806.138 E(ELEC)=-18880.589 | | E(HARM)=0.000 E(CDIH)=18.220 E(NCS )=0.000 E(NOE )=113.958 | | 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)=89.005 E(kin)=75.522 temperature=4.258 | | Etotal =109.819 grad(E)=0.290 E(BOND)=82.248 E(ANGL)=44.844 | | E(DIHE)=23.160 E(IMPR)=4.957 E(VDW )=37.677 E(ELEC)=81.758 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=9.984 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1071.275 E(kin)=8905.423 temperature=502.119 | | Etotal =-9976.698 grad(E)=35.794 E(BOND)=2915.293 E(ANGL)=2377.542 | | E(DIHE)=2157.264 E(IMPR)=185.514 E(VDW )=745.486 E(ELEC)=-18474.536 | | E(HARM)=0.000 E(CDIH)=18.448 E(NCS )=0.000 E(NOE )=98.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=433.849 E(kin)=88.580 temperature=4.994 | | Etotal =445.046 grad(E)=0.509 E(BOND)=108.417 E(ANGL)=67.321 | | E(DIHE)=192.441 E(IMPR)=21.953 E(VDW )=146.586 E(ELEC)=288.352 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=15.816 | | 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 588565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1757.581 E(kin)=8900.734 temperature=501.855 | | Etotal =-10658.315 grad(E)=34.874 E(BOND)=2788.363 E(ANGL)=2405.239 | | E(DIHE)=1974.911 E(IMPR)=208.368 E(VDW )=769.574 E(ELEC)=-18968.880 | | E(HARM)=0.000 E(CDIH)=28.536 E(NCS )=0.000 E(NOE )=135.574 | | 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)=-1743.908 E(kin)=8871.344 temperature=500.198 | | Etotal =-10615.253 grad(E)=35.108 E(BOND)=2812.407 E(ANGL)=2410.400 | | E(DIHE)=1975.663 E(IMPR)=211.390 E(VDW )=702.218 E(ELEC)=-18859.780 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=111.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.184 E(kin)=55.157 temperature=3.110 | | Etotal =58.879 grad(E)=0.283 E(BOND)=66.953 E(ANGL)=32.293 | | E(DIHE)=7.829 E(IMPR)=10.193 E(VDW )=57.811 E(ELEC)=73.502 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=10.342 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1205.802 E(kin)=8898.607 temperature=501.735 | | Etotal =-10104.409 grad(E)=35.657 E(BOND)=2894.716 E(ANGL)=2384.114 | | E(DIHE)=2120.944 E(IMPR)=190.689 E(VDW )=736.832 E(ELEC)=-18551.585 | | E(HARM)=0.000 E(CDIH)=18.909 E(NCS )=0.000 E(NOE )=100.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=472.342 E(kin)=84.092 temperature=4.741 | | Etotal =473.694 grad(E)=0.546 E(BOND)=109.516 E(ANGL)=63.301 | | E(DIHE)=186.857 E(IMPR)=22.660 E(VDW )=134.751 E(ELEC)=302.232 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=15.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1935.066 E(kin)=8852.405 temperature=499.130 | | Etotal =-10787.472 grad(E)=34.863 E(BOND)=2849.320 E(ANGL)=2331.881 | | E(DIHE)=1983.367 E(IMPR)=196.219 E(VDW )=644.473 E(ELEC)=-18907.982 | | E(HARM)=0.000 E(CDIH)=21.162 E(NCS )=0.000 E(NOE )=94.088 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1855.077 E(kin)=8888.841 temperature=501.184 | | Etotal =-10743.918 grad(E)=34.973 E(BOND)=2799.407 E(ANGL)=2388.798 | | E(DIHE)=1963.276 E(IMPR)=203.112 E(VDW )=725.579 E(ELEC)=-18958.829 | | E(HARM)=0.000 E(CDIH)=23.343 E(NCS )=0.000 E(NOE )=111.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.218 E(kin)=42.443 temperature=2.393 | | Etotal =73.934 grad(E)=0.250 E(BOND)=55.042 E(ANGL)=44.694 | | E(DIHE)=14.287 E(IMPR)=7.089 E(VDW )=31.763 E(ELEC)=51.470 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=14.931 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1314.015 E(kin)=8896.979 temperature=501.643 | | Etotal =-10210.994 grad(E)=35.543 E(BOND)=2878.831 E(ANGL)=2384.894 | | E(DIHE)=2094.666 E(IMPR)=192.760 E(VDW )=734.957 E(ELEC)=-18619.459 | | E(HARM)=0.000 E(CDIH)=19.648 E(NCS )=0.000 E(NOE )=102.710 | | 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 300 steps ----------------------- | E(kin)+E(total)=495.180 E(kin)=78.781 temperature=4.442 | | Etotal =494.673 grad(E)=0.569 E(BOND)=108.450 E(ANGL)=60.623 | | E(DIHE)=180.508 E(IMPR)=21.394 E(VDW )=123.763 E(ELEC)=315.588 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=16.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2009.004 E(kin)=8947.475 temperature=504.490 | | Etotal =-10956.479 grad(E)=34.752 E(BOND)=2816.210 E(ANGL)=2323.281 | | E(DIHE)=1983.482 E(IMPR)=227.018 E(VDW )=662.579 E(ELEC)=-19092.360 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=99.613 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1933.107 E(kin)=8879.788 temperature=500.674 | | Etotal =-10812.895 grad(E)=34.877 E(BOND)=2790.879 E(ANGL)=2400.018 | | E(DIHE)=1979.563 E(IMPR)=209.302 E(VDW )=644.826 E(ELEC)=-18956.870 | | E(HARM)=0.000 E(CDIH)=18.567 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)=26.812 E(kin)=44.411 temperature=2.504 | | Etotal =58.005 grad(E)=0.161 E(BOND)=54.431 E(ANGL)=33.194 | | E(DIHE)=7.340 E(IMPR)=7.011 E(VDW )=17.911 E(ELEC)=56.518 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=11.674 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1402.456 E(kin)=8894.524 temperature=501.505 | | Etotal =-10296.980 grad(E)=35.448 E(BOND)=2866.266 E(ANGL)=2387.055 | | E(DIHE)=2078.223 E(IMPR)=195.123 E(VDW )=722.081 E(ELEC)=-18667.661 | | E(HARM)=0.000 E(CDIH)=19.493 E(NCS )=0.000 E(NOE )=102.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=507.157 E(kin)=75.085 temperature=4.234 | | Etotal =504.565 grad(E)=0.579 E(BOND)=107.012 E(ANGL)=57.754 | | E(DIHE)=171.925 E(IMPR)=20.805 E(VDW )=119.036 E(ELEC)=315.855 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=15.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2058.004 E(kin)=8973.680 temperature=505.968 | | Etotal =-11031.684 grad(E)=34.064 E(BOND)=2713.317 E(ANGL)=2336.197 | | E(DIHE)=1973.302 E(IMPR)=210.718 E(VDW )=625.988 E(ELEC)=-19025.090 | | E(HARM)=0.000 E(CDIH)=22.076 E(NCS )=0.000 E(NOE )=111.808 | | 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)=-2069.983 E(kin)=8871.617 temperature=500.213 | | Etotal =-10941.600 grad(E)=34.820 E(BOND)=2787.352 E(ANGL)=2365.106 | | E(DIHE)=1984.566 E(IMPR)=210.732 E(VDW )=693.679 E(ELEC)=-19111.377 | | E(HARM)=0.000 E(CDIH)=21.303 E(NCS )=0.000 E(NOE )=107.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.669 E(kin)=45.676 temperature=2.575 | | Etotal =49.636 grad(E)=0.337 E(BOND)=48.529 E(ANGL)=37.492 | | E(DIHE)=8.434 E(IMPR)=7.961 E(VDW )=39.054 E(ELEC)=61.512 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=4.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1485.897 E(kin)=8891.660 temperature=501.343 | | Etotal =-10377.557 grad(E)=35.369 E(BOND)=2856.402 E(ANGL)=2384.311 | | E(DIHE)=2066.515 E(IMPR)=197.074 E(VDW )=718.531 E(ELEC)=-18723.125 | | E(HARM)=0.000 E(CDIH)=19.720 E(NCS )=0.000 E(NOE )=103.015 | | 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 400 steps ----------------------- | E(kin)+E(total)=523.309 E(kin)=72.465 temperature=4.086 | | Etotal =518.189 grad(E)=0.593 E(BOND)=104.860 E(ANGL)=56.098 | | E(DIHE)=163.804 E(IMPR)=20.330 E(VDW )=112.594 E(ELEC)=330.607 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=14.773 | | 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 622886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2350.870 E(kin)=8875.676 temperature=500.442 | | Etotal =-11226.546 grad(E)=34.432 E(BOND)=2775.022 E(ANGL)=2329.828 | | E(DIHE)=1903.389 E(IMPR)=206.921 E(VDW )=668.684 E(ELEC)=-19243.475 | | E(HARM)=0.000 E(CDIH)=21.018 E(NCS )=0.000 E(NOE )=112.067 | | 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)=-2175.284 E(kin)=8904.347 temperature=502.058 | | Etotal =-11079.631 grad(E)=34.660 E(BOND)=2768.313 E(ANGL)=2368.782 | | E(DIHE)=1951.009 E(IMPR)=210.333 E(VDW )=685.231 E(ELEC)=-19188.798 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=104.513 | | 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)=108.039 E(kin)=46.932 temperature=2.646 | | Etotal =123.418 grad(E)=0.238 E(BOND)=49.810 E(ANGL)=28.008 | | E(DIHE)=27.096 E(IMPR)=4.935 E(VDW )=48.435 E(ELEC)=114.016 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=11.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1562.496 E(kin)=8893.070 temperature=501.423 | | Etotal =-10455.565 grad(E)=35.290 E(BOND)=2846.615 E(ANGL)=2382.586 | | E(DIHE)=2053.681 E(IMPR)=198.547 E(VDW )=714.831 E(ELEC)=-18774.867 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=103.181 | | 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 450 steps ----------------------- | E(kin)+E(total)=540.056 E(kin)=70.202 temperature=3.958 | | Etotal =537.642 grad(E)=0.607 E(BOND)=104.000 E(ANGL)=53.929 | | E(DIHE)=158.902 E(IMPR)=19.684 E(VDW )=107.884 E(ELEC)=346.437 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=14.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2271.386 E(kin)=8870.347 temperature=500.141 | | Etotal =-11141.733 grad(E)=34.649 E(BOND)=2803.785 E(ANGL)=2316.456 | | E(DIHE)=1920.124 E(IMPR)=219.728 E(VDW )=661.815 E(ELEC)=-19173.709 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=94.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.827 E(kin)=8858.715 temperature=499.485 | | Etotal =-11185.542 grad(E)=34.494 E(BOND)=2751.650 E(ANGL)=2373.298 | | E(DIHE)=1912.023 E(IMPR)=198.838 E(VDW )=677.945 E(ELEC)=-19223.918 | | E(HARM)=0.000 E(CDIH)=20.607 E(NCS )=0.000 E(NOE )=104.014 | | 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)=31.894 E(kin)=48.541 temperature=2.737 | | Etotal =56.513 grad(E)=0.228 E(BOND)=41.632 E(ANGL)=44.639 | | E(DIHE)=6.936 E(IMPR)=11.456 E(VDW )=23.280 E(ELEC)=51.577 | | E(HARM)=0.000 E(CDIH)=5.931 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1638.929 E(kin)=8889.634 temperature=501.229 | | Etotal =-10528.563 grad(E)=35.211 E(BOND)=2837.118 E(ANGL)=2381.657 | | E(DIHE)=2039.516 E(IMPR)=198.576 E(VDW )=711.142 E(ELEC)=-18819.772 | | E(HARM)=0.000 E(CDIH)=19.935 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 500 steps ----------------------- | E(kin)+E(total)=561.404 E(kin)=69.118 temperature=3.897 | | Etotal =555.365 grad(E)=0.627 E(BOND)=103.534 E(ANGL)=53.146 | | E(DIHE)=156.639 E(IMPR)=19.022 E(VDW )=103.207 E(ELEC)=355.571 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=14.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2279.976 E(kin)=8854.941 temperature=499.273 | | Etotal =-11134.917 grad(E)=34.725 E(BOND)=2832.044 E(ANGL)=2301.402 | | E(DIHE)=1938.876 E(IMPR)=203.142 E(VDW )=600.181 E(ELEC)=-19154.570 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=125.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.083 E(kin)=8868.813 temperature=500.055 | | Etotal =-11161.895 grad(E)=34.486 E(BOND)=2749.187 E(ANGL)=2354.010 | | E(DIHE)=1925.257 E(IMPR)=209.746 E(VDW )=615.295 E(ELEC)=-19123.244 | | E(HARM)=0.000 E(CDIH)=20.201 E(NCS )=0.000 E(NOE )=87.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.919 E(kin)=31.094 temperature=1.753 | | Etotal =33.424 grad(E)=0.136 E(BOND)=45.291 E(ANGL)=33.304 | | E(DIHE)=9.401 E(IMPR)=4.333 E(VDW )=41.900 E(ELEC)=50.223 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=13.729 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1698.397 E(kin)=8887.741 temperature=501.122 | | Etotal =-10586.139 grad(E)=35.145 E(BOND)=2829.124 E(ANGL)=2379.144 | | E(DIHE)=2029.128 E(IMPR)=199.592 E(VDW )=702.429 E(ELEC)=-18847.360 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=101.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=567.377 E(kin)=66.834 temperature=3.768 | | Etotal =560.038 grad(E)=0.635 E(BOND)=102.812 E(ANGL)=52.266 | | E(DIHE)=152.945 E(IMPR)=18.465 E(VDW )=102.967 E(ELEC)=350.397 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=14.756 | | 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 647636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2294.673 E(kin)=8825.607 temperature=497.619 | | Etotal =-11120.280 grad(E)=34.734 E(BOND)=2827.901 E(ANGL)=2381.074 | | E(DIHE)=1901.391 E(IMPR)=216.553 E(VDW )=565.882 E(ELEC)=-19138.455 | | E(HARM)=0.000 E(CDIH)=16.609 E(NCS )=0.000 E(NOE )=108.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2329.894 E(kin)=8868.665 temperature=500.047 | | Etotal =-11198.559 grad(E)=34.538 E(BOND)=2755.204 E(ANGL)=2326.180 | | E(DIHE)=1925.770 E(IMPR)=212.056 E(VDW )=596.705 E(ELEC)=-19139.446 | | E(HARM)=0.000 E(CDIH)=21.416 E(NCS )=0.000 E(NOE )=103.555 | | 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)=37.921 E(kin)=56.755 temperature=3.200 | | Etotal =63.406 grad(E)=0.237 E(BOND)=63.163 E(ANGL)=39.973 | | E(DIHE)=14.147 E(IMPR)=10.576 E(VDW )=50.039 E(ELEC)=72.969 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=9.262 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1751.022 E(kin)=8886.152 temperature=501.032 | | Etotal =-10637.174 grad(E)=35.094 E(BOND)=2822.964 E(ANGL)=2374.730 | | E(DIHE)=2020.515 E(IMPR)=200.630 E(VDW )=693.618 E(ELEC)=-18871.701 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=101.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=570.677 E(kin)=66.263 temperature=3.736 | | Etotal =562.575 grad(E)=0.634 E(BOND)=102.173 E(ANGL)=53.400 | | E(DIHE)=149.250 E(IMPR)=18.268 E(VDW )=103.832 E(ELEC)=345.698 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=14.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2315.887 E(kin)=8804.204 temperature=496.412 | | Etotal =-11120.091 grad(E)=34.845 E(BOND)=2838.774 E(ANGL)=2474.521 | | E(DIHE)=1895.352 E(IMPR)=227.953 E(VDW )=603.763 E(ELEC)=-19293.873 | | E(HARM)=0.000 E(CDIH)=23.938 E(NCS )=0.000 E(NOE )=109.481 | | 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)=-2259.690 E(kin)=8870.259 temperature=500.136 | | Etotal =-11129.949 grad(E)=34.607 E(BOND)=2759.238 E(ANGL)=2353.250 | | E(DIHE)=1917.264 E(IMPR)=217.388 E(VDW )=618.529 E(ELEC)=-19124.244 | | E(HARM)=0.000 E(CDIH)=24.169 E(NCS )=0.000 E(NOE )=104.456 | | 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)=52.910 E(kin)=54.487 temperature=3.072 | | Etotal =73.330 grad(E)=0.210 E(BOND)=56.241 E(ANGL)=41.266 | | E(DIHE)=9.851 E(IMPR)=7.635 E(VDW )=26.651 E(ELEC)=87.780 | | E(HARM)=0.000 E(CDIH)=6.871 E(NCS )=0.000 E(NOE )=7.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1790.150 E(kin)=8884.929 temperature=500.964 | | Etotal =-10675.080 grad(E)=35.057 E(BOND)=2818.062 E(ANGL)=2373.078 | | E(DIHE)=2012.573 E(IMPR)=201.919 E(VDW )=687.842 E(ELEC)=-18891.127 | | E(HARM)=0.000 E(CDIH)=20.395 E(NCS )=0.000 E(NOE )=102.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=564.985 E(kin)=65.569 temperature=3.697 | | Etotal =556.598 grad(E)=0.626 E(BOND)=100.836 E(ANGL)=52.877 | | E(DIHE)=146.036 E(IMPR)=18.234 E(VDW )=102.014 E(ELEC)=339.758 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=14.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2556.210 E(kin)=8930.128 temperature=503.512 | | Etotal =-11486.338 grad(E)=34.037 E(BOND)=2646.588 E(ANGL)=2380.294 | | E(DIHE)=1898.622 E(IMPR)=190.254 E(VDW )=647.654 E(ELEC)=-19383.475 | | E(HARM)=0.000 E(CDIH)=19.263 E(NCS )=0.000 E(NOE )=114.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.497 E(kin)=8899.360 temperature=501.777 | | Etotal =-11305.857 grad(E)=34.437 E(BOND)=2737.848 E(ANGL)=2390.404 | | E(DIHE)=1900.021 E(IMPR)=203.324 E(VDW )=633.955 E(ELEC)=-19299.334 | | E(HARM)=0.000 E(CDIH)=19.279 E(NCS )=0.000 E(NOE )=108.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.708 E(kin)=47.538 temperature=2.680 | | Etotal =93.896 grad(E)=0.238 E(BOND)=58.777 E(ANGL)=36.700 | | E(DIHE)=12.346 E(IMPR)=12.271 E(VDW )=19.708 E(ELEC)=83.535 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=8.345 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1834.175 E(kin)=8885.960 temperature=501.022 | | Etotal =-10720.135 grad(E)=35.013 E(BOND)=2812.333 E(ANGL)=2374.315 | | E(DIHE)=2004.533 E(IMPR)=202.020 E(VDW )=683.993 E(ELEC)=-18920.285 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=102.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=567.425 E(kin)=64.556 temperature=3.640 | | Etotal =560.975 grad(E)=0.627 E(BOND)=100.574 E(ANGL)=52.080 | | E(DIHE)=143.716 E(IMPR)=17.878 E(VDW )=99.417 E(ELEC)=344.588 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=13.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2575.296 E(kin)=8947.238 temperature=504.477 | | Etotal =-11522.534 grad(E)=34.035 E(BOND)=2637.963 E(ANGL)=2310.432 | | E(DIHE)=1853.310 E(IMPR)=197.979 E(VDW )=630.350 E(ELEC)=-19279.321 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=111.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.067 E(kin)=8870.491 temperature=500.149 | | Etotal =-11436.557 grad(E)=34.351 E(BOND)=2716.900 E(ANGL)=2348.532 | | E(DIHE)=1884.682 E(IMPR)=201.356 E(VDW )=623.479 E(ELEC)=-19330.337 | | E(HARM)=0.000 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=99.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.288 E(kin)=39.587 temperature=2.232 | | Etotal =41.046 grad(E)=0.241 E(BOND)=58.808 E(ANGL)=38.893 | | E(DIHE)=16.601 E(IMPR)=4.950 E(VDW )=30.749 E(ELEC)=43.000 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=9.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1882.968 E(kin)=8884.929 temperature=500.964 | | Etotal =-10767.897 grad(E)=34.968 E(BOND)=2805.971 E(ANGL)=2372.596 | | E(DIHE)=1996.543 E(IMPR)=201.975 E(VDW )=679.959 E(ELEC)=-18947.622 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=102.443 | | 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 750 steps ----------------------- | E(kin)+E(total)=577.795 E(kin)=63.317 temperature=3.570 | | Etotal =570.755 grad(E)=0.631 E(BOND)=101.184 E(ANGL)=51.708 | | E(DIHE)=142.090 E(IMPR)=17.320 E(VDW )=97.549 E(ELEC)=348.440 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=13.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2574.630 E(kin)=8949.690 temperature=504.615 | | Etotal =-11524.320 grad(E)=34.163 E(BOND)=2621.316 E(ANGL)=2268.900 | | E(DIHE)=1869.361 E(IMPR)=202.243 E(VDW )=681.411 E(ELEC)=-19286.994 | | E(HARM)=0.000 E(CDIH)=24.568 E(NCS )=0.000 E(NOE )=94.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.360 E(kin)=8868.123 temperature=500.016 | | Etotal =-11456.482 grad(E)=34.358 E(BOND)=2720.851 E(ANGL)=2318.304 | | E(DIHE)=1873.670 E(IMPR)=192.767 E(VDW )=640.905 E(ELEC)=-19326.690 | | E(HARM)=0.000 E(CDIH)=19.509 E(NCS )=0.000 E(NOE )=104.202 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.384 E(kin)=42.770 temperature=2.411 | | Etotal =44.226 grad(E)=0.203 E(BOND)=52.025 E(ANGL)=31.552 | | E(DIHE)=7.537 E(IMPR)=9.607 E(VDW )=34.498 E(ELEC)=42.370 | | E(HARM)=0.000 E(CDIH)=4.662 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 800 steps ----------------------------- | E(kin)+E(total)=-1927.055 E(kin)=8883.878 temperature=500.904 | | Etotal =-10810.933 grad(E)=34.930 E(BOND)=2800.651 E(ANGL)=2369.203 | | E(DIHE)=1988.864 E(IMPR)=201.400 E(VDW )=677.518 E(ELEC)=-18971.313 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=102.553 | | 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 800 steps ----------------------- | E(kin)+E(total)=584.947 E(kin)=62.364 temperature=3.516 | | Etotal =577.326 grad(E)=0.630 E(BOND)=100.955 E(ANGL)=52.360 | | E(DIHE)=140.769 E(IMPR)=17.087 E(VDW )=95.314 E(ELEC)=349.791 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=13.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2375.805 E(kin)=8908.459 temperature=502.290 | | Etotal =-11284.263 grad(E)=34.454 E(BOND)=2625.141 E(ANGL)=2392.778 | | E(DIHE)=1871.175 E(IMPR)=204.848 E(VDW )=528.781 E(ELEC)=-19031.925 | | E(HARM)=0.000 E(CDIH)=18.268 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2486.824 E(kin)=8842.642 temperature=498.579 | | Etotal =-11329.467 grad(E)=34.430 E(BOND)=2725.032 E(ANGL)=2350.919 | | E(DIHE)=1873.147 E(IMPR)=203.706 E(VDW )=579.072 E(ELEC)=-19177.143 | | E(HARM)=0.000 E(CDIH)=17.743 E(NCS )=0.000 E(NOE )=98.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.658 E(kin)=48.188 temperature=2.717 | | Etotal =74.280 grad(E)=0.233 E(BOND)=61.471 E(ANGL)=20.500 | | E(DIHE)=7.089 E(IMPR)=4.697 E(VDW )=49.666 E(ELEC)=93.473 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=8.631 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1959.983 E(kin)=8881.453 temperature=500.768 | | Etotal =-10841.435 grad(E)=34.901 E(BOND)=2796.202 E(ANGL)=2368.128 | | E(DIHE)=1982.057 E(IMPR)=201.536 E(VDW )=671.727 E(ELEC)=-18983.421 | | E(HARM)=0.000 E(CDIH)=20.047 E(NCS )=0.000 E(NOE )=102.289 | | 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 850 steps ----------------------- | E(kin)+E(total)=582.752 E(kin)=62.380 temperature=3.517 | | Etotal =573.507 grad(E)=0.625 E(BOND)=100.654 E(ANGL)=51.220 | | E(DIHE)=139.264 E(IMPR)=16.625 E(VDW )=96.084 E(ELEC)=343.535 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=13.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2479.035 E(kin)=8871.729 temperature=500.219 | | Etotal =-11350.763 grad(E)=34.611 E(BOND)=2665.732 E(ANGL)=2375.677 | | E(DIHE)=1879.939 E(IMPR)=209.605 E(VDW )=522.792 E(ELEC)=-19123.345 | | E(HARM)=0.000 E(CDIH)=19.274 E(NCS )=0.000 E(NOE )=99.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2441.607 E(kin)=8879.995 temperature=500.685 | | Etotal =-11321.602 grad(E)=34.515 E(BOND)=2729.182 E(ANGL)=2354.277 | | E(DIHE)=1880.175 E(IMPR)=202.469 E(VDW )=496.032 E(ELEC)=-19108.439 | | E(HARM)=0.000 E(CDIH)=22.387 E(NCS )=0.000 E(NOE )=102.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.689 E(kin)=46.686 temperature=2.632 | | Etotal =55.210 grad(E)=0.207 E(BOND)=53.283 E(ANGL)=40.328 | | E(DIHE)=7.901 E(IMPR)=6.512 E(VDW )=24.825 E(ELEC)=41.553 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=12.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1986.739 E(kin)=8881.372 temperature=500.763 | | Etotal =-10868.111 grad(E)=34.879 E(BOND)=2792.479 E(ANGL)=2367.358 | | E(DIHE)=1976.397 E(IMPR)=201.587 E(VDW )=661.966 E(ELEC)=-18990.366 | | E(HARM)=0.000 E(CDIH)=20.177 E(NCS )=0.000 E(NOE )=102.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=577.050 E(kin)=61.614 temperature=3.474 | | Etotal =568.246 grad(E)=0.616 E(BOND)=99.809 E(ANGL)=50.776 | | E(DIHE)=137.350 E(IMPR)=16.231 E(VDW )=101.848 E(ELEC)=335.225 | | E(HARM)=0.000 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=13.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2553.954 E(kin)=8937.979 temperature=503.955 | | Etotal =-11491.933 grad(E)=34.258 E(BOND)=2632.211 E(ANGL)=2386.653 | | E(DIHE)=1885.206 E(IMPR)=212.362 E(VDW )=534.580 E(ELEC)=-19267.062 | | E(HARM)=0.000 E(CDIH)=17.671 E(NCS )=0.000 E(NOE )=106.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.460 E(kin)=8877.566 temperature=500.548 | | Etotal =-11421.026 grad(E)=34.467 E(BOND)=2716.221 E(ANGL)=2342.363 | | E(DIHE)=1883.068 E(IMPR)=205.953 E(VDW )=513.907 E(ELEC)=-19204.995 | | E(HARM)=0.000 E(CDIH)=19.873 E(NCS )=0.000 E(NOE )=102.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.182 E(kin)=39.091 temperature=2.204 | | Etotal =40.133 grad(E)=0.232 E(BOND)=52.431 E(ANGL)=35.752 | | E(DIHE)=2.983 E(IMPR)=6.002 E(VDW )=7.785 E(ELEC)=45.264 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=9.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2016.041 E(kin)=8881.171 temperature=500.752 | | Etotal =-10897.212 grad(E)=34.858 E(BOND)=2788.466 E(ANGL)=2366.043 | | E(DIHE)=1971.485 E(IMPR)=201.817 E(VDW )=654.174 E(ELEC)=-19001.663 | | E(HARM)=0.000 E(CDIH)=20.161 E(NCS )=0.000 E(NOE )=102.306 | | 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 950 steps ----------------------- | E(kin)+E(total)=575.281 E(kin)=60.643 temperature=3.419 | | Etotal =566.778 grad(E)=0.609 E(BOND)=99.359 E(ANGL)=50.407 | | E(DIHE)=135.303 E(IMPR)=15.887 E(VDW )=104.515 E(ELEC)=329.948 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=12.892 | | 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 686455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2677.827 E(kin)=8854.891 temperature=499.270 | | Etotal =-11532.719 grad(E)=34.301 E(BOND)=2687.964 E(ANGL)=2350.332 | | E(DIHE)=1906.718 E(IMPR)=193.808 E(VDW )=541.998 E(ELEC)=-19327.037 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=91.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.291 E(kin)=8881.426 temperature=500.766 | | Etotal =-11480.717 grad(E)=34.449 E(BOND)=2711.731 E(ANGL)=2363.564 | | E(DIHE)=1883.301 E(IMPR)=213.023 E(VDW )=576.817 E(ELEC)=-19348.397 | | E(HARM)=0.000 E(CDIH)=23.185 E(NCS )=0.000 E(NOE )=96.060 | | 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)=31.288 E(kin)=47.148 temperature=2.658 | | Etotal =57.327 grad(E)=0.246 E(BOND)=58.627 E(ANGL)=35.296 | | E(DIHE)=8.596 E(IMPR)=7.795 E(VDW )=25.853 E(ELEC)=43.983 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=5.406 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2045.203 E(kin)=8881.184 temperature=500.752 | | Etotal =-10926.387 grad(E)=34.837 E(BOND)=2784.629 E(ANGL)=2365.919 | | E(DIHE)=1967.076 E(IMPR)=202.377 E(VDW )=650.306 E(ELEC)=-19018.999 | | E(HARM)=0.000 E(CDIH)=20.312 E(NCS )=0.000 E(NOE )=101.993 | | 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 1000 steps ----------------------- | E(kin)+E(total)=574.986 E(kin)=60.041 temperature=3.385 | | Etotal =567.021 grad(E)=0.603 E(BOND)=99.147 E(ANGL)=49.764 | | E(DIHE)=133.284 E(IMPR)=15.773 E(VDW )=103.416 E(ELEC)=330.499 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=12.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2470.959 E(kin)=8911.740 temperature=502.475 | | Etotal =-11382.699 grad(E)=34.504 E(BOND)=2753.986 E(ANGL)=2340.211 | | E(DIHE)=1906.826 E(IMPR)=220.390 E(VDW )=448.165 E(ELEC)=-19185.926 | | E(HARM)=0.000 E(CDIH)=19.984 E(NCS )=0.000 E(NOE )=113.666 | | 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)=-2592.039 E(kin)=8843.815 temperature=498.645 | | Etotal =-11435.853 grad(E)=34.504 E(BOND)=2721.915 E(ANGL)=2352.056 | | E(DIHE)=1904.097 E(IMPR)=211.712 E(VDW )=514.320 E(ELEC)=-19260.505 | | E(HARM)=0.000 E(CDIH)=20.520 E(NCS )=0.000 E(NOE )=100.031 | | 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)=58.608 E(kin)=42.310 temperature=2.386 | | Etotal =75.281 grad(E)=0.217 E(BOND)=44.600 E(ANGL)=45.988 | | E(DIHE)=5.784 E(IMPR)=8.770 E(VDW )=36.937 E(ELEC)=57.706 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=14.729 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2071.243 E(kin)=8879.405 temperature=500.652 | | Etotal =-10950.648 grad(E)=34.821 E(BOND)=2781.642 E(ANGL)=2365.259 | | E(DIHE)=1964.077 E(IMPR)=202.822 E(VDW )=643.830 E(ELEC)=-19030.500 | | E(HARM)=0.000 E(CDIH)=20.322 E(NCS )=0.000 E(NOE )=101.900 | | 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 1050 steps ----------------------- | E(kin)+E(total)=573.228 E(kin)=59.848 temperature=3.374 | | Etotal =564.131 grad(E)=0.594 E(BOND)=98.158 E(ANGL)=49.678 | | E(DIHE)=130.768 E(IMPR)=15.638 E(VDW )=105.305 E(ELEC)=326.852 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=12.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2575.510 E(kin)=8864.553 temperature=499.815 | | Etotal =-11440.063 grad(E)=34.466 E(BOND)=2701.469 E(ANGL)=2402.775 | | E(DIHE)=1869.056 E(IMPR)=211.368 E(VDW )=384.745 E(ELEC)=-19150.109 | | E(HARM)=0.000 E(CDIH)=30.313 E(NCS )=0.000 E(NOE )=110.321 | | 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)=-2578.523 E(kin)=8879.191 temperature=500.640 | | Etotal =-11457.714 grad(E)=34.562 E(BOND)=2721.092 E(ANGL)=2364.695 | | E(DIHE)=1889.374 E(IMPR)=211.260 E(VDW )=447.881 E(ELEC)=-19218.841 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=106.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.824 E(kin)=44.859 temperature=2.529 | | Etotal =41.705 grad(E)=0.148 E(BOND)=40.694 E(ANGL)=36.554 | | E(DIHE)=13.271 E(IMPR)=7.394 E(VDW )=49.351 E(ELEC)=68.391 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=10.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2094.301 E(kin)=8879.395 temperature=500.652 | | Etotal =-10973.696 grad(E)=34.810 E(BOND)=2778.890 E(ANGL)=2365.233 | | E(DIHE)=1960.681 E(IMPR)=203.206 E(VDW )=634.924 E(ELEC)=-19039.061 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=102.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=569.993 E(kin)=59.249 temperature=3.341 | | Etotal =561.260 grad(E)=0.584 E(BOND)=97.116 E(ANGL)=49.158 | | E(DIHE)=128.736 E(IMPR)=15.460 E(VDW )=111.184 E(ELEC)=322.068 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=12.737 | | 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 690230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2535.055 E(kin)=8900.181 temperature=501.824 | | Etotal =-11435.236 grad(E)=34.342 E(BOND)=2678.647 E(ANGL)=2351.048 | | E(DIHE)=1882.105 E(IMPR)=225.132 E(VDW )=436.740 E(ELEC)=-19132.375 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=111.855 | | 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)=-2547.171 E(kin)=8863.529 temperature=499.757 | | Etotal =-11410.699 grad(E)=34.578 E(BOND)=2726.099 E(ANGL)=2390.009 | | E(DIHE)=1871.409 E(IMPR)=221.434 E(VDW )=452.541 E(ELEC)=-19190.258 | | E(HARM)=0.000 E(CDIH)=17.440 E(NCS )=0.000 E(NOE )=100.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.456 E(kin)=35.072 temperature=1.977 | | Etotal =37.200 grad(E)=0.165 E(BOND)=36.202 E(ANGL)=23.162 | | E(DIHE)=8.157 E(IMPR)=4.930 E(VDW )=43.552 E(ELEC)=63.022 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2113.991 E(kin)=8878.705 temperature=500.613 | | Etotal =-10992.696 grad(E)=34.800 E(BOND)=2776.595 E(ANGL)=2366.310 | | E(DIHE)=1956.800 E(IMPR)=203.998 E(VDW )=626.994 E(ELEC)=-19045.634 | | E(HARM)=0.000 E(CDIH)=20.202 E(NCS )=0.000 E(NOE )=102.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=565.077 E(kin)=58.496 temperature=3.298 | | Etotal =556.164 grad(E)=0.574 E(BOND)=95.887 E(ANGL)=48.583 | | E(DIHE)=127.227 E(IMPR)=15.605 E(VDW )=115.283 E(ELEC)=316.767 | | E(HARM)=0.000 E(CDIH)=5.398 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 | ------------------------------------------------------------------------------- NBONDS: found 692076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2623.477 E(kin)=8876.525 temperature=500.490 | | Etotal =-11500.002 grad(E)=34.683 E(BOND)=2766.526 E(ANGL)=2332.657 | | E(DIHE)=1901.244 E(IMPR)=204.095 E(VDW )=320.822 E(ELEC)=-19149.952 | | E(HARM)=0.000 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=105.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2542.489 E(kin)=8879.338 temperature=500.648 | | Etotal =-11421.828 grad(E)=34.663 E(BOND)=2729.023 E(ANGL)=2322.503 | | E(DIHE)=1887.171 E(IMPR)=212.755 E(VDW )=416.930 E(ELEC)=-19113.811 | | E(HARM)=0.000 E(CDIH)=21.877 E(NCS )=0.000 E(NOE )=101.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.269 E(kin)=51.749 temperature=2.918 | | Etotal =61.956 grad(E)=0.256 E(BOND)=57.341 E(ANGL)=28.753 | | E(DIHE)=9.240 E(IMPR)=6.422 E(VDW )=37.661 E(ELEC)=36.259 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=5.375 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2131.845 E(kin)=8878.731 temperature=500.614 | | Etotal =-11010.577 grad(E)=34.794 E(BOND)=2774.613 E(ANGL)=2364.485 | | E(DIHE)=1953.898 E(IMPR)=204.363 E(VDW )=618.241 E(ELEC)=-19048.475 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=102.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=559.793 E(kin)=58.231 temperature=3.283 | | Etotal =551.311 grad(E)=0.565 E(BOND)=95.071 E(ANGL)=48.714 | | E(DIHE)=125.338 E(IMPR)=15.432 E(VDW )=120.654 E(ELEC)=310.485 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=12.372 | | 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 693366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2411.131 E(kin)=8892.252 temperature=501.376 | | Etotal =-11303.383 grad(E)=34.691 E(BOND)=2762.566 E(ANGL)=2329.126 | | E(DIHE)=1904.606 E(IMPR)=205.475 E(VDW )=348.830 E(ELEC)=-18986.065 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=109.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.694 E(kin)=8841.577 temperature=498.519 | | Etotal =-11436.271 grad(E)=34.594 E(BOND)=2719.553 E(ANGL)=2330.948 | | E(DIHE)=1902.285 E(IMPR)=203.859 E(VDW )=365.784 E(ELEC)=-19084.154 | | E(HARM)=0.000 E(CDIH)=20.511 E(NCS )=0.000 E(NOE )=104.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.754 E(kin)=63.752 temperature=3.595 | | Etotal =141.623 grad(E)=0.255 E(BOND)=50.179 E(ANGL)=32.361 | | E(DIHE)=9.990 E(IMPR)=3.998 E(VDW )=24.700 E(ELEC)=91.167 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2150.359 E(kin)=8877.245 temperature=500.530 | | Etotal =-11027.604 grad(E)=34.786 E(BOND)=2772.410 E(ANGL)=2363.143 | | E(DIHE)=1951.834 E(IMPR)=204.343 E(VDW )=608.143 E(ELEC)=-19049.902 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=102.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=556.405 E(kin)=58.913 temperature=3.322 | | Etotal =547.309 grad(E)=0.557 E(BOND)=94.309 E(ANGL)=48.613 | | E(DIHE)=123.237 E(IMPR)=15.141 E(VDW )=128.246 E(ELEC)=304.838 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=12.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2544.300 E(kin)=8856.643 temperature=499.369 | | Etotal =-11400.944 grad(E)=34.661 E(BOND)=2801.654 E(ANGL)=2321.445 | | E(DIHE)=1904.050 E(IMPR)=197.505 E(VDW )=393.154 E(ELEC)=-19153.086 | | E(HARM)=0.000 E(CDIH)=28.156 E(NCS )=0.000 E(NOE )=106.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2484.439 E(kin)=8883.988 temperature=500.910 | | Etotal =-11368.427 grad(E)=34.694 E(BOND)=2732.601 E(ANGL)=2354.792 | | E(DIHE)=1885.204 E(IMPR)=200.590 E(VDW )=383.984 E(ELEC)=-19045.227 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=101.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.768 E(kin)=40.027 temperature=2.257 | | Etotal =66.283 grad(E)=0.207 E(BOND)=54.517 E(ANGL)=30.536 | | E(DIHE)=14.011 E(IMPR)=10.969 E(VDW )=22.718 E(ELEC)=66.084 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=12.936 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2163.208 E(kin)=8877.505 temperature=500.545 | | Etotal =-11040.713 grad(E)=34.782 E(BOND)=2770.879 E(ANGL)=2362.822 | | E(DIHE)=1949.271 E(IMPR)=204.198 E(VDW )=599.521 E(ELEC)=-19049.722 | | E(HARM)=0.000 E(CDIH)=20.190 E(NCS )=0.000 E(NOE )=102.127 | | 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 1300 steps ----------------------- | E(kin)+E(total)=549.486 E(kin)=58.314 temperature=3.288 | | Etotal =540.824 grad(E)=0.548 E(BOND)=93.408 E(ANGL)=48.070 | | E(DIHE)=121.553 E(IMPR)=15.020 E(VDW )=133.013 E(ELEC)=299.200 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=12.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2535.738 E(kin)=8874.348 temperature=500.367 | | Etotal =-11410.086 grad(E)=34.530 E(BOND)=2808.156 E(ANGL)=2340.035 | | E(DIHE)=1853.925 E(IMPR)=211.973 E(VDW )=495.188 E(ELEC)=-19246.943 | | E(HARM)=0.000 E(CDIH)=17.715 E(NCS )=0.000 E(NOE )=109.865 | | 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)=-2517.798 E(kin)=8866.565 temperature=499.928 | | Etotal =-11384.363 grad(E)=34.723 E(BOND)=2731.292 E(ANGL)=2387.993 | | E(DIHE)=1888.355 E(IMPR)=210.052 E(VDW )=469.383 E(ELEC)=-19196.051 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=104.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.026 E(kin)=36.900 temperature=2.081 | | Etotal =41.740 grad(E)=0.204 E(BOND)=45.403 E(ANGL)=30.727 | | E(DIHE)=17.245 E(IMPR)=3.927 E(VDW )=34.283 E(ELEC)=47.089 | | E(HARM)=0.000 E(CDIH)=5.975 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2176.341 E(kin)=8877.099 temperature=500.522 | | Etotal =-11053.441 grad(E)=34.780 E(BOND)=2769.413 E(ANGL)=2363.754 | | E(DIHE)=1947.015 E(IMPR)=204.415 E(VDW )=594.701 E(ELEC)=-19055.142 | | E(HARM)=0.000 E(CDIH)=20.199 E(NCS )=0.000 E(NOE )=102.203 | | 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 1350 steps ----------------------- | E(kin)+E(total)=543.376 E(kin)=57.700 temperature=3.253 | | Etotal =534.728 grad(E)=0.540 E(BOND)=92.380 E(ANGL)=47.778 | | E(DIHE)=119.880 E(IMPR)=14.800 E(VDW )=132.984 E(ELEC)=295.044 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=12.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2533.102 E(kin)=8970.860 temperature=505.809 | | Etotal =-11503.963 grad(E)=34.144 E(BOND)=2781.061 E(ANGL)=2292.915 | | E(DIHE)=1848.017 E(IMPR)=185.262 E(VDW )=451.222 E(ELEC)=-19182.045 | | E(HARM)=0.000 E(CDIH)=26.245 E(NCS )=0.000 E(NOE )=93.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2509.484 E(kin)=8869.694 temperature=500.105 | | Etotal =-11379.178 grad(E)=34.676 E(BOND)=2729.547 E(ANGL)=2362.180 | | E(DIHE)=1844.827 E(IMPR)=209.231 E(VDW )=432.528 E(ELEC)=-19084.525 | | E(HARM)=0.000 E(CDIH)=20.247 E(NCS )=0.000 E(NOE )=106.785 | | 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)=17.962 E(kin)=37.135 temperature=2.094 | | Etotal =42.442 grad(E)=0.255 E(BOND)=55.230 E(ANGL)=31.768 | | E(DIHE)=11.523 E(IMPR)=9.583 E(VDW )=24.875 E(ELEC)=52.614 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=8.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2188.239 E(kin)=8876.835 temperature=500.507 | | Etotal =-11065.074 grad(E)=34.776 E(BOND)=2767.989 E(ANGL)=2363.698 | | E(DIHE)=1943.365 E(IMPR)=204.587 E(VDW )=588.910 E(ELEC)=-19056.191 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=102.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=537.165 E(kin)=57.110 temperature=3.220 | | Etotal =528.622 grad(E)=0.533 E(BOND)=91.613 E(ANGL)=47.300 | | E(DIHE)=119.257 E(IMPR)=14.673 E(VDW )=134.093 E(ELEC)=289.949 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=12.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2426.500 E(kin)=8890.283 temperature=501.265 | | Etotal =-11316.783 grad(E)=34.678 E(BOND)=2743.636 E(ANGL)=2418.404 | | E(DIHE)=1874.839 E(IMPR)=217.844 E(VDW )=444.270 E(ELEC)=-19138.052 | | E(HARM)=0.000 E(CDIH)=26.782 E(NCS )=0.000 E(NOE )=95.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.639 E(kin)=8853.735 temperature=499.205 | | Etotal =-11421.374 grad(E)=34.558 E(BOND)=2718.346 E(ANGL)=2381.591 | | E(DIHE)=1871.437 E(IMPR)=206.564 E(VDW )=470.083 E(ELEC)=-19184.371 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=93.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.774 E(kin)=50.511 temperature=2.848 | | Etotal =90.478 grad(E)=0.184 E(BOND)=50.248 E(ANGL)=41.825 | | E(DIHE)=10.159 E(IMPR)=11.396 E(VDW )=35.185 E(ELEC)=69.640 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2201.322 E(kin)=8876.038 temperature=500.462 | | Etotal =-11077.360 grad(E)=34.769 E(BOND)=2766.277 E(ANGL)=2364.315 | | E(DIHE)=1940.885 E(IMPR)=204.655 E(VDW )=584.812 E(ELEC)=-19060.611 | | E(HARM)=0.000 E(CDIH)=20.235 E(NCS )=0.000 E(NOE )=102.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=532.475 E(kin)=57.051 temperature=3.217 | | Etotal =523.750 grad(E)=0.526 E(BOND)=90.954 E(ANGL)=47.235 | | E(DIHE)=117.931 E(IMPR)=14.576 E(VDW )=133.693 E(ELEC)=286.157 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=11.972 | | 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 698201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2619.328 E(kin)=8900.336 temperature=501.832 | | Etotal =-11519.664 grad(E)=34.335 E(BOND)=2692.486 E(ANGL)=2361.680 | | E(DIHE)=1882.144 E(IMPR)=192.794 E(VDW )=407.052 E(ELEC)=-19173.061 | | E(HARM)=0.000 E(CDIH)=14.423 E(NCS )=0.000 E(NOE )=102.817 | | 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)=-2492.319 E(kin)=8892.084 temperature=501.367 | | Etotal =-11384.403 grad(E)=34.581 E(BOND)=2723.677 E(ANGL)=2408.412 | | E(DIHE)=1863.597 E(IMPR)=204.885 E(VDW )=414.267 E(ELEC)=-19118.558 | | E(HARM)=0.000 E(CDIH)=18.634 E(NCS )=0.000 E(NOE )=100.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.152 E(kin)=34.346 temperature=1.937 | | Etotal =75.263 grad(E)=0.148 E(BOND)=52.193 E(ANGL)=54.264 | | E(DIHE)=12.147 E(IMPR)=8.540 E(VDW )=24.135 E(ELEC)=39.665 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=6.873 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2211.022 E(kin)=8876.573 temperature=500.492 | | Etotal =-11087.595 grad(E)=34.763 E(BOND)=2764.857 E(ANGL)=2365.785 | | E(DIHE)=1938.309 E(IMPR)=204.663 E(VDW )=579.127 E(ELEC)=-19062.543 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=102.024 | | 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 1500 steps ----------------------- | E(kin)+E(total)=526.224 E(kin)=56.515 temperature=3.187 | | Etotal =518.070 grad(E)=0.519 E(BOND)=90.256 E(ANGL)=48.141 | | E(DIHE)=116.797 E(IMPR)=14.416 E(VDW )=135.036 E(ELEC)=281.633 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=11.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2664.655 E(kin)=8884.517 temperature=500.940 | | Etotal =-11549.171 grad(E)=34.490 E(BOND)=2688.334 E(ANGL)=2415.916 | | E(DIHE)=1839.400 E(IMPR)=205.169 E(VDW )=380.534 E(ELEC)=-19205.608 | | E(HARM)=0.000 E(CDIH)=24.122 E(NCS )=0.000 E(NOE )=102.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.446 E(kin)=8873.445 temperature=500.316 | | Etotal =-11485.892 grad(E)=34.450 E(BOND)=2712.666 E(ANGL)=2377.309 | | E(DIHE)=1853.452 E(IMPR)=210.483 E(VDW )=385.611 E(ELEC)=-19146.905 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=101.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.659 E(kin)=43.732 temperature=2.466 | | Etotal =54.580 grad(E)=0.199 E(BOND)=41.588 E(ANGL)=26.462 | | E(DIHE)=15.067 E(IMPR)=12.339 E(VDW )=28.632 E(ELEC)=34.866 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=11.832 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2223.971 E(kin)=8876.472 temperature=500.487 | | Etotal =-11100.443 grad(E)=34.753 E(BOND)=2763.174 E(ANGL)=2366.157 | | E(DIHE)=1935.572 E(IMPR)=204.851 E(VDW )=572.885 E(ELEC)=-19065.264 | | E(HARM)=0.000 E(CDIH)=20.189 E(NCS )=0.000 E(NOE )=101.994 | | 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 1550 steps ----------------------- | E(kin)+E(total)=522.534 E(kin)=56.151 temperature=3.166 | | Etotal =514.575 grad(E)=0.515 E(BOND)=89.578 E(ANGL)=47.640 | | E(DIHE)=115.903 E(IMPR)=14.390 E(VDW )=137.266 E(ELEC)=277.524 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=11.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2650.760 E(kin)=8882.353 temperature=500.818 | | Etotal =-11533.112 grad(E)=34.356 E(BOND)=2717.240 E(ANGL)=2356.876 | | E(DIHE)=1862.352 E(IMPR)=226.257 E(VDW )=476.422 E(ELEC)=-19291.680 | | E(HARM)=0.000 E(CDIH)=27.176 E(NCS )=0.000 E(NOE )=92.244 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2663.803 E(kin)=8865.444 temperature=499.865 | | Etotal =-11529.247 grad(E)=34.422 E(BOND)=2710.109 E(ANGL)=2390.311 | | E(DIHE)=1841.407 E(IMPR)=215.239 E(VDW )=485.993 E(ELEC)=-19289.343 | | E(HARM)=0.000 E(CDIH)=21.389 E(NCS )=0.000 E(NOE )=95.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.214 E(kin)=36.561 temperature=2.061 | | Etotal =37.844 grad(E)=0.244 E(BOND)=44.276 E(ANGL)=45.009 | | E(DIHE)=6.858 E(IMPR)=8.454 E(VDW )=71.497 E(ELEC)=57.361 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2237.716 E(kin)=8876.128 temperature=500.467 | | Etotal =-11113.844 grad(E)=34.742 E(BOND)=2761.516 E(ANGL)=2366.912 | | E(DIHE)=1932.629 E(IMPR)=205.175 E(VDW )=570.169 E(ELEC)=-19072.267 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=101.796 | | 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 1600 steps ----------------------- | E(kin)+E(total)=519.970 E(kin)=55.676 temperature=3.139 | | Etotal =511.980 grad(E)=0.512 E(BOND)=88.994 E(ANGL)=47.745 | | E(DIHE)=115.255 E(IMPR)=14.357 E(VDW )=136.534 E(ELEC)=276.108 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=11.778 | | 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 698561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2612.633 E(kin)=8935.770 temperature=503.830 | | Etotal =-11548.403 grad(E)=34.151 E(BOND)=2672.322 E(ANGL)=2267.994 | | E(DIHE)=1852.067 E(IMPR)=193.489 E(VDW )=498.774 E(ELEC)=-19134.634 | | E(HARM)=0.000 E(CDIH)=9.120 E(NCS )=0.000 E(NOE )=92.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2655.622 E(kin)=8864.141 temperature=499.791 | | Etotal =-11519.762 grad(E)=34.438 E(BOND)=2712.414 E(ANGL)=2337.610 | | E(DIHE)=1865.076 E(IMPR)=209.839 E(VDW )=473.999 E(ELEC)=-19245.358 | | E(HARM)=0.000 E(CDIH)=22.730 E(NCS )=0.000 E(NOE )=103.928 | | 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)=34.915 E(kin)=38.431 temperature=2.167 | | Etotal =50.332 grad(E)=0.157 E(BOND)=43.168 E(ANGL)=31.170 | | E(DIHE)=8.461 E(IMPR)=9.294 E(VDW )=17.962 E(ELEC)=69.945 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=13.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2250.380 E(kin)=8875.765 temperature=500.447 | | Etotal =-11126.144 grad(E)=34.733 E(BOND)=2760.028 E(ANGL)=2366.024 | | E(DIHE)=1930.582 E(IMPR)=205.317 E(VDW )=567.255 E(ELEC)=-19077.512 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=101.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=517.054 E(kin)=55.271 temperature=3.116 | | Etotal =509.018 grad(E)=0.507 E(BOND)=88.359 E(ANGL)=47.594 | | E(DIHE)=114.094 E(IMPR)=14.252 E(VDW )=135.492 E(ELEC)=273.778 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=11.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2527.120 E(kin)=8908.906 temperature=502.315 | | Etotal =-11436.026 grad(E)=34.478 E(BOND)=2721.022 E(ANGL)=2321.544 | | E(DIHE)=1859.556 E(IMPR)=197.740 E(VDW )=369.839 E(ELEC)=-19022.134 | | E(HARM)=0.000 E(CDIH)=22.485 E(NCS )=0.000 E(NOE )=93.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2574.794 E(kin)=8858.182 temperature=499.455 | | Etotal =-11432.976 grad(E)=34.496 E(BOND)=2719.933 E(ANGL)=2355.491 | | E(DIHE)=1863.615 E(IMPR)=199.594 E(VDW )=428.294 E(ELEC)=-19115.543 | | E(HARM)=0.000 E(CDIH)=18.374 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 50 steps ----------------------- | E(kin)+E(total)=36.590 E(kin)=61.544 temperature=3.470 | | Etotal =66.873 grad(E)=0.338 E(BOND)=45.423 E(ANGL)=39.296 | | E(DIHE)=12.745 E(IMPR)=4.872 E(VDW )=86.529 E(ELEC)=72.896 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2259.921 E(kin)=8875.247 temperature=500.418 | | Etotal =-11135.169 grad(E)=34.726 E(BOND)=2758.848 E(ANGL)=2365.714 | | E(DIHE)=1928.612 E(IMPR)=205.148 E(VDW )=563.168 E(ELEC)=-19078.630 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=101.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=512.373 E(kin)=55.545 temperature=3.132 | | Etotal =504.279 grad(E)=0.505 E(BOND)=87.660 E(ANGL)=47.404 | | E(DIHE)=112.992 E(IMPR)=14.099 E(VDW )=136.344 E(ELEC)=270.088 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=11.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2496.508 E(kin)=8919.239 temperature=502.898 | | Etotal =-11415.748 grad(E)=34.333 E(BOND)=2709.882 E(ANGL)=2348.426 | | E(DIHE)=1853.044 E(IMPR)=205.977 E(VDW )=342.437 E(ELEC)=-18997.626 | | E(HARM)=0.000 E(CDIH)=20.630 E(NCS )=0.000 E(NOE )=101.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2501.050 E(kin)=8863.188 temperature=499.738 | | Etotal =-11364.238 grad(E)=34.448 E(BOND)=2718.067 E(ANGL)=2377.276 | | E(DIHE)=1857.949 E(IMPR)=201.626 E(VDW )=327.819 E(ELEC)=-18959.154 | | E(HARM)=0.000 E(CDIH)=18.967 E(NCS )=0.000 E(NOE )=93.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.956 E(kin)=42.832 temperature=2.415 | | Etotal =49.375 grad(E)=0.178 E(BOND)=40.152 E(ANGL)=36.361 | | E(DIHE)=7.964 E(IMPR)=4.201 E(VDW )=44.167 E(ELEC)=69.853 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=11.295 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2266.811 E(kin)=8874.903 temperature=500.398 | | Etotal =-11141.713 grad(E)=34.718 E(BOND)=2757.683 E(ANGL)=2366.044 | | E(DIHE)=1926.593 E(IMPR)=205.048 E(VDW )=556.444 E(ELEC)=-19075.217 | | E(HARM)=0.000 E(CDIH)=20.209 E(NCS )=0.000 E(NOE )=101.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=506.626 E(kin)=55.259 temperature=3.116 | | Etotal =498.556 grad(E)=0.500 E(BOND)=86.931 E(ANGL)=47.164 | | E(DIHE)=111.995 E(IMPR)=13.927 E(VDW )=140.184 E(ELEC)=267.205 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=11.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2513.788 E(kin)=8909.215 temperature=502.333 | | Etotal =-11423.003 grad(E)=34.626 E(BOND)=2719.175 E(ANGL)=2441.601 | | E(DIHE)=1869.439 E(IMPR)=188.513 E(VDW )=401.352 E(ELEC)=-19141.289 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=83.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2507.259 E(kin)=8870.849 temperature=500.170 | | Etotal =-11378.108 grad(E)=34.487 E(BOND)=2719.757 E(ANGL)=2418.812 | | E(DIHE)=1862.195 E(IMPR)=203.424 E(VDW )=403.801 E(ELEC)=-19100.372 | | E(HARM)=0.000 E(CDIH)=21.045 E(NCS )=0.000 E(NOE )=93.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.914 E(kin)=49.006 temperature=2.763 | | Etotal =58.423 grad(E)=0.239 E(BOND)=40.578 E(ANGL)=31.282 | | E(DIHE)=10.149 E(IMPR)=9.929 E(VDW )=33.999 E(ELEC)=49.944 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=4.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2273.490 E(kin)=8874.790 temperature=500.392 | | Etotal =-11148.280 grad(E)=34.712 E(BOND)=2756.630 E(ANGL)=2367.510 | | E(DIHE)=1924.804 E(IMPR)=205.003 E(VDW )=552.204 E(ELEC)=-19075.916 | | E(HARM)=0.000 E(CDIH)=20.232 E(NCS )=0.000 E(NOE )=101.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=501.138 E(kin)=55.099 temperature=3.107 | | Etotal =493.211 grad(E)=0.497 E(BOND)=86.207 E(ANGL)=47.592 | | E(DIHE)=110.948 E(IMPR)=13.834 E(VDW )=140.595 E(ELEC)=263.632 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=11.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2516.177 E(kin)=8796.152 temperature=495.958 | | Etotal =-11312.329 grad(E)=34.721 E(BOND)=2732.728 E(ANGL)=2435.014 | | E(DIHE)=1849.011 E(IMPR)=212.707 E(VDW )=368.503 E(ELEC)=-19051.498 | | E(HARM)=0.000 E(CDIH)=29.463 E(NCS )=0.000 E(NOE )=111.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.610 E(kin)=8865.523 temperature=499.869 | | Etotal =-11410.133 grad(E)=34.466 E(BOND)=2712.187 E(ANGL)=2371.243 | | E(DIHE)=1856.250 E(IMPR)=198.656 E(VDW )=331.156 E(ELEC)=-19001.064 | | E(HARM)=0.000 E(CDIH)=19.822 E(NCS )=0.000 E(NOE )=101.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.002 E(kin)=49.983 temperature=2.818 | | Etotal =56.752 grad(E)=0.256 E(BOND)=33.329 E(ANGL)=43.480 | | E(DIHE)=9.518 E(IMPR)=7.846 E(VDW )=24.511 E(ELEC)=61.699 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=13.164 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2280.817 E(kin)=8874.540 temperature=500.378 | | Etotal =-11155.357 grad(E)=34.705 E(BOND)=2755.429 E(ANGL)=2367.611 | | E(DIHE)=1922.952 E(IMPR)=204.831 E(VDW )=546.230 E(ELEC)=-19073.893 | | E(HARM)=0.000 E(CDIH)=20.221 E(NCS )=0.000 E(NOE )=101.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=496.295 E(kin)=54.988 temperature=3.100 | | Etotal =488.440 grad(E)=0.493 E(BOND)=85.514 E(ANGL)=47.490 | | E(DIHE)=110.012 E(IMPR)=13.745 E(VDW )=143.296 E(ELEC)=260.526 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=11.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2572.776 E(kin)=8851.692 temperature=499.090 | | Etotal =-11424.469 grad(E)=34.427 E(BOND)=2689.229 E(ANGL)=2427.328 | | E(DIHE)=1835.797 E(IMPR)=198.571 E(VDW )=435.727 E(ELEC)=-19137.057 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=105.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.130 E(kin)=8875.793 temperature=500.448 | | Etotal =-11441.923 grad(E)=34.409 E(BOND)=2709.046 E(ANGL)=2375.331 | | E(DIHE)=1834.818 E(IMPR)=203.895 E(VDW )=437.301 E(ELEC)=-19124.738 | | E(HARM)=0.000 E(CDIH)=21.974 E(NCS )=0.000 E(NOE )=100.450 | | 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)=27.211 E(kin)=41.366 temperature=2.332 | | Etotal =39.233 grad(E)=0.102 E(BOND)=34.779 E(ANGL)=26.353 | | E(DIHE)=8.198 E(IMPR)=5.602 E(VDW )=31.997 E(ELEC)=35.512 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2288.326 E(kin)=8874.573 temperature=500.380 | | Etotal =-11162.898 grad(E)=34.697 E(BOND)=2754.208 E(ANGL)=2367.814 | | E(DIHE)=1920.632 E(IMPR)=204.807 E(VDW )=543.363 E(ELEC)=-19075.231 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=101.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=491.866 E(kin)=54.673 temperature=3.083 | | Etotal =484.190 grad(E)=0.489 E(BOND)=84.895 E(ANGL)=47.072 | | E(DIHE)=109.476 E(IMPR)=13.594 E(VDW )=142.564 E(ELEC)=257.268 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=11.661 | | 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 692727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2635.850 E(kin)=8840.705 temperature=498.470 | | Etotal =-11476.555 grad(E)=34.415 E(BOND)=2738.763 E(ANGL)=2383.855 | | E(DIHE)=1849.845 E(IMPR)=204.580 E(VDW )=342.537 E(ELEC)=-19129.255 | | E(HARM)=0.000 E(CDIH)=33.514 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.372 E(kin)=8875.823 temperature=500.450 | | Etotal =-11453.195 grad(E)=34.353 E(BOND)=2707.623 E(ANGL)=2357.964 | | E(DIHE)=1851.774 E(IMPR)=202.856 E(VDW )=367.819 E(ELEC)=-19065.140 | | E(HARM)=0.000 E(CDIH)=22.321 E(NCS )=0.000 E(NOE )=101.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.361 E(kin)=42.969 temperature=2.423 | | Etotal =52.103 grad(E)=0.117 E(BOND)=38.034 E(ANGL)=35.948 | | E(DIHE)=10.625 E(IMPR)=8.962 E(VDW )=39.336 E(ELEC)=46.142 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2295.737 E(kin)=8874.605 temperature=500.381 | | Etotal =-11170.342 grad(E)=34.688 E(BOND)=2753.013 E(ANGL)=2367.562 | | E(DIHE)=1918.867 E(IMPR)=204.756 E(VDW )=538.862 E(ELEC)=-19074.972 | | E(HARM)=0.000 E(CDIH)=20.320 E(NCS )=0.000 E(NOE )=101.250 | | 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 1950 steps ----------------------- | E(kin)+E(total)=487.690 E(kin)=54.405 temperature=3.068 | | Etotal =480.212 grad(E)=0.486 E(BOND)=84.343 E(ANGL)=46.845 | | E(DIHE)=108.623 E(IMPR)=13.499 E(VDW )=143.572 E(ELEC)=254.061 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=11.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2557.462 E(kin)=8914.652 temperature=502.639 | | Etotal =-11472.114 grad(E)=34.416 E(BOND)=2696.633 E(ANGL)=2356.196 | | E(DIHE)=1850.603 E(IMPR)=211.242 E(VDW )=442.499 E(ELEC)=-19141.929 | | E(HARM)=0.000 E(CDIH)=20.310 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.865 E(kin)=8860.455 temperature=499.584 | | Etotal =-11451.320 grad(E)=34.315 E(BOND)=2714.137 E(ANGL)=2364.938 | | E(DIHE)=1852.400 E(IMPR)=214.576 E(VDW )=433.710 E(ELEC)=-19148.417 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=100.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.392 E(kin)=43.521 temperature=2.454 | | Etotal =54.429 grad(E)=0.238 E(BOND)=36.637 E(ANGL)=24.349 | | E(DIHE)=4.315 E(IMPR)=7.046 E(VDW )=39.944 E(ELEC)=26.530 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=6.959 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2303.115 E(kin)=8874.251 temperature=500.361 | | Etotal =-11177.366 grad(E)=34.679 E(BOND)=2752.042 E(ANGL)=2367.496 | | E(DIHE)=1917.205 E(IMPR)=205.002 E(VDW )=536.233 E(ELEC)=-19076.808 | | E(HARM)=0.000 E(CDIH)=20.228 E(NCS )=0.000 E(NOE )=101.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=483.793 E(kin)=54.204 temperature=3.056 | | Etotal =476.274 grad(E)=0.485 E(BOND)=83.704 E(ANGL)=46.418 | | E(DIHE)=107.760 E(IMPR)=13.463 E(VDW )=142.853 E(ELEC)=251.162 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=11.467 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.02843 -0.02157 0.02547 ang. mom. [amu A/ps] : 109952.93653 121222.17959-318291.41491 kin. ener. [Kcal/mol] : 0.68335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 689957 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)=-1269.595 E(kin)=8869.232 temperature=500.078 | | Etotal =-10138.827 grad(E)=33.939 E(BOND)=2647.326 E(ANGL)=2420.559 | | E(DIHE)=3084.338 E(IMPR)=295.739 E(VDW )=442.499 E(ELEC)=-19141.929 | | E(HARM)=0.000 E(CDIH)=20.310 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 | ------------------------------------------------------------------------------- NBONDS: found 690157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1320.361 E(kin)=8849.401 temperature=498.960 | | Etotal =-10169.762 grad(E)=35.386 E(BOND)=2832.103 E(ANGL)=2417.265 | | E(DIHE)=2916.912 E(IMPR)=263.808 E(VDW )=445.627 E(ELEC)=-19160.680 | | E(HARM)=0.000 E(CDIH)=21.500 E(NCS )=0.000 E(NOE )=93.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1206.939 E(kin)=8877.526 temperature=500.546 | | Etotal =-10084.465 grad(E)=35.367 E(BOND)=2807.792 E(ANGL)=2464.213 | | E(DIHE)=2979.834 E(IMPR)=263.332 E(VDW )=405.402 E(ELEC)=-19126.277 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=104.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.813 E(kin)=85.056 temperature=4.796 | | Etotal =117.174 grad(E)=0.535 E(BOND)=39.271 E(ANGL)=56.355 | | E(DIHE)=42.650 E(IMPR)=8.336 E(VDW )=31.090 E(ELEC)=30.602 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.605 | | 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 690755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1398.883 E(kin)=8962.716 temperature=505.349 | | Etotal =-10361.599 grad(E)=35.288 E(BOND)=2822.454 E(ANGL)=2336.888 | | E(DIHE)=2920.197 E(IMPR)=238.733 E(VDW )=433.011 E(ELEC)=-19237.670 | | E(HARM)=0.000 E(CDIH)=24.027 E(NCS )=0.000 E(NOE )=100.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1313.033 E(kin)=8881.197 temperature=500.753 | | Etotal =-10194.230 grad(E)=35.262 E(BOND)=2798.419 E(ANGL)=2432.539 | | E(DIHE)=2924.773 E(IMPR)=258.713 E(VDW )=431.010 E(ELEC)=-19163.337 | | E(HARM)=0.000 E(CDIH)=18.815 E(NCS )=0.000 E(NOE )=104.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.707 E(kin)=59.000 temperature=3.327 | | Etotal =73.725 grad(E)=0.355 E(BOND)=38.907 E(ANGL)=48.329 | | E(DIHE)=12.029 E(IMPR)=13.803 E(VDW )=20.366 E(ELEC)=44.667 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1259.986 E(kin)=8879.362 temperature=500.650 | | Etotal =-10139.348 grad(E)=35.315 E(BOND)=2803.105 E(ANGL)=2448.376 | | E(DIHE)=2952.304 E(IMPR)=261.022 E(VDW )=418.206 E(ELEC)=-19144.807 | | E(HARM)=0.000 E(CDIH)=17.981 E(NCS )=0.000 E(NOE )=104.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=77.436 E(kin)=73.220 temperature=4.128 | | Etotal =112.226 grad(E)=0.457 E(BOND)=39.369 E(ANGL)=54.833 | | E(DIHE)=41.711 E(IMPR)=11.633 E(VDW )=29.234 E(ELEC)=42.535 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1391.484 E(kin)=8723.277 temperature=491.849 | | Etotal =-10114.761 grad(E)=35.554 E(BOND)=2887.866 E(ANGL)=2414.037 | | E(DIHE)=2910.529 E(IMPR)=237.336 E(VDW )=368.445 E(ELEC)=-19086.412 | | E(HARM)=0.000 E(CDIH)=21.242 E(NCS )=0.000 E(NOE )=132.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1441.633 E(kin)=8861.159 temperature=499.623 | | Etotal =-10302.793 grad(E)=35.155 E(BOND)=2788.980 E(ANGL)=2415.595 | | E(DIHE)=2911.580 E(IMPR)=246.403 E(VDW )=428.814 E(ELEC)=-19219.756 | | E(HARM)=0.000 E(CDIH)=18.877 E(NCS )=0.000 E(NOE )=106.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.239 E(kin)=71.905 temperature=4.054 | | Etotal =80.187 grad(E)=0.488 E(BOND)=50.856 E(ANGL)=56.675 | | E(DIHE)=11.664 E(IMPR)=7.530 E(VDW )=42.672 E(ELEC)=84.151 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=11.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1320.535 E(kin)=8873.294 temperature=500.308 | | Etotal =-10193.829 grad(E)=35.261 E(BOND)=2798.397 E(ANGL)=2437.449 | | E(DIHE)=2938.729 E(IMPR)=256.149 E(VDW )=421.742 E(ELEC)=-19169.790 | | E(HARM)=0.000 E(CDIH)=18.279 E(NCS )=0.000 E(NOE )=105.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.082 E(kin)=73.288 temperature=4.132 | | Etotal =128.360 grad(E)=0.473 E(BOND)=44.043 E(ANGL)=57.566 | | E(DIHE)=39.670 E(IMPR)=12.515 E(VDW )=34.666 E(ELEC)=69.389 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=8.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1480.180 E(kin)=8796.957 temperature=496.003 | | Etotal =-10277.137 grad(E)=35.394 E(BOND)=2768.067 E(ANGL)=2491.241 | | E(DIHE)=2887.087 E(IMPR)=223.701 E(VDW )=462.426 E(ELEC)=-19219.189 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=90.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1417.310 E(kin)=8881.259 temperature=500.757 | | Etotal =-10298.569 grad(E)=35.182 E(BOND)=2789.090 E(ANGL)=2413.602 | | E(DIHE)=2898.457 E(IMPR)=226.314 E(VDW )=400.220 E(ELEC)=-19154.473 | | E(HARM)=0.000 E(CDIH)=21.623 E(NCS )=0.000 E(NOE )=106.598 | | 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)=45.181 E(kin)=49.860 temperature=2.811 | | Etotal =66.741 grad(E)=0.329 E(BOND)=39.518 E(ANGL)=48.155 | | E(DIHE)=10.578 E(IMPR)=9.401 E(VDW )=51.253 E(ELEC)=87.197 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=12.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1344.729 E(kin)=8875.285 temperature=500.420 | | Etotal =-10220.014 grad(E)=35.242 E(BOND)=2796.070 E(ANGL)=2431.488 | | E(DIHE)=2928.661 E(IMPR)=248.690 E(VDW )=416.362 E(ELEC)=-19165.961 | | E(HARM)=0.000 E(CDIH)=19.115 E(NCS )=0.000 E(NOE )=105.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.241 E(kin)=68.277 temperature=3.850 | | Etotal =124.610 grad(E)=0.443 E(BOND)=43.145 E(ANGL)=56.318 | | E(DIHE)=38.889 E(IMPR)=17.506 E(VDW )=40.557 E(ELEC)=74.538 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.03837 0.05214 -0.01345 ang. mom. [amu A/ps] : -60330.16939-194266.91259 278050.29156 kin. ener. [Kcal/mol] : 1.55422 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1707.467 E(kin)=8466.443 temperature=477.368 | | Etotal =-10173.910 grad(E)=34.923 E(BOND)=2717.376 E(ANGL)=2555.679 | | E(DIHE)=2887.087 E(IMPR)=313.182 E(VDW )=462.426 E(ELEC)=-19219.189 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=90.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2074.529 E(kin)=8454.763 temperature=476.709 | | Etotal =-10529.293 grad(E)=34.695 E(BOND)=2749.194 E(ANGL)=2347.757 | | E(DIHE)=2903.569 E(IMPR)=286.422 E(VDW )=305.605 E(ELEC)=-19239.527 | | E(HARM)=0.000 E(CDIH)=23.728 E(NCS )=0.000 E(NOE )=93.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.822 E(kin)=8470.385 temperature=477.590 | | Etotal =-10405.207 grad(E)=34.795 E(BOND)=2730.039 E(ANGL)=2391.288 | | E(DIHE)=2898.387 E(IMPR)=290.298 E(VDW )=326.382 E(ELEC)=-19161.545 | | E(HARM)=0.000 E(CDIH)=18.451 E(NCS )=0.000 E(NOE )=101.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.194 E(kin)=58.334 temperature=3.289 | | Etotal =97.960 grad(E)=0.261 E(BOND)=38.370 E(ANGL)=57.291 | | E(DIHE)=13.976 E(IMPR)=6.136 E(VDW )=43.176 E(ELEC)=41.513 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=6.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2208.368 E(kin)=8392.305 temperature=473.188 | | Etotal =-10600.673 grad(E)=34.531 E(BOND)=2706.527 E(ANGL)=2320.353 | | E(DIHE)=2893.573 E(IMPR)=297.060 E(VDW )=295.280 E(ELEC)=-19230.744 | | E(HARM)=0.000 E(CDIH)=23.948 E(NCS )=0.000 E(NOE )=93.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.976 E(kin)=8439.502 temperature=475.849 | | Etotal =-10602.478 grad(E)=34.626 E(BOND)=2716.585 E(ANGL)=2361.044 | | E(DIHE)=2895.433 E(IMPR)=284.379 E(VDW )=364.312 E(ELEC)=-19343.153 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=99.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.852 E(kin)=45.981 temperature=2.593 | | Etotal =58.573 grad(E)=0.351 E(BOND)=46.040 E(ANGL)=46.954 | | E(DIHE)=18.289 E(IMPR)=9.347 E(VDW )=52.374 E(ELEC)=75.457 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2048.899 E(kin)=8454.943 temperature=476.719 | | Etotal =-10503.843 grad(E)=34.711 E(BOND)=2723.312 E(ANGL)=2376.166 | | E(DIHE)=2896.910 E(IMPR)=287.338 E(VDW )=345.347 E(ELEC)=-19252.349 | | E(HARM)=0.000 E(CDIH)=18.939 E(NCS )=0.000 E(NOE )=100.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.988 E(kin)=54.745 temperature=3.087 | | Etotal =127.446 grad(E)=0.321 E(BOND)=42.909 E(ANGL)=54.517 | | E(DIHE)=16.343 E(IMPR)=8.442 E(VDW )=51.607 E(ELEC)=109.334 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2259.559 E(kin)=8491.716 temperature=478.793 | | Etotal =-10751.275 grad(E)=34.256 E(BOND)=2678.483 E(ANGL)=2302.173 | | E(DIHE)=2879.596 E(IMPR)=285.020 E(VDW )=428.841 E(ELEC)=-19442.243 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=99.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2230.898 E(kin)=8431.565 temperature=475.401 | | Etotal =-10662.463 grad(E)=34.581 E(BOND)=2709.671 E(ANGL)=2313.836 | | E(DIHE)=2891.803 E(IMPR)=280.134 E(VDW )=368.598 E(ELEC)=-19347.405 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=103.589 | | 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)=34.398 E(kin)=57.016 temperature=3.215 | | Etotal =64.899 grad(E)=0.316 E(BOND)=38.108 E(ANGL)=47.004 | | E(DIHE)=11.480 E(IMPR)=10.117 E(VDW )=38.862 E(ELEC)=41.361 | | E(HARM)=0.000 E(CDIH)=3.592 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2109.565 E(kin)=8447.151 temperature=476.280 | | Etotal =-10556.716 grad(E)=34.667 E(BOND)=2718.765 E(ANGL)=2355.389 | | E(DIHE)=2895.208 E(IMPR)=284.937 E(VDW )=353.097 E(ELEC)=-19284.034 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=101.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.644 E(kin)=56.596 temperature=3.191 | | Etotal =133.504 grad(E)=0.325 E(BOND)=41.868 E(ANGL)=59.843 | | E(DIHE)=15.092 E(IMPR)=9.652 E(VDW )=48.980 E(ELEC)=102.701 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=7.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2255.320 E(kin)=8459.285 temperature=476.964 | | Etotal =-10714.606 grad(E)=34.261 E(BOND)=2717.913 E(ANGL)=2314.856 | | E(DIHE)=2901.582 E(IMPR)=293.046 E(VDW )=463.876 E(ELEC)=-19519.779 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=96.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2266.238 E(kin)=8423.922 temperature=474.970 | | Etotal =-10690.161 grad(E)=34.533 E(BOND)=2703.063 E(ANGL)=2345.960 | | E(DIHE)=2902.488 E(IMPR)=278.258 E(VDW )=477.296 E(ELEC)=-19514.808 | | E(HARM)=0.000 E(CDIH)=17.872 E(NCS )=0.000 E(NOE )=99.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.509 E(kin)=41.907 temperature=2.363 | | Etotal =48.225 grad(E)=0.254 E(BOND)=40.327 E(ANGL)=30.405 | | E(DIHE)=12.812 E(IMPR)=8.329 E(VDW )=36.310 E(ELEC)=33.883 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2148.734 E(kin)=8441.344 temperature=475.953 | | Etotal =-10590.077 grad(E)=34.634 E(BOND)=2714.840 E(ANGL)=2353.032 | | E(DIHE)=2897.028 E(IMPR)=283.267 E(VDW )=384.147 E(ELEC)=-19341.728 | | E(HARM)=0.000 E(CDIH)=18.265 E(NCS )=0.000 E(NOE )=101.072 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.268 E(kin)=54.245 temperature=3.059 | | Etotal =131.483 grad(E)=0.314 E(BOND)=42.041 E(ANGL)=54.163 | | E(DIHE)=14.893 E(IMPR)=9.777 E(VDW )=70.860 E(ELEC)=134.845 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=7.541 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.04064 -0.01288 -0.01354 ang. mom. [amu A/ps] :-150127.89232-175067.07656 508498.73078 kin. ener. [Kcal/mol] : 0.71118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2554.806 E(kin)=8027.015 temperature=452.591 | | Etotal =-10581.821 grad(E)=33.894 E(BOND)=2672.364 E(ANGL)=2375.972 | | E(DIHE)=2901.582 E(IMPR)=410.265 E(VDW )=463.876 E(ELEC)=-19519.779 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=96.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2919.944 E(kin)=7900.591 temperature=445.463 | | Etotal =-10820.535 grad(E)=34.047 E(BOND)=2650.287 E(ANGL)=2296.119 | | E(DIHE)=2911.616 E(IMPR)=312.755 E(VDW )=428.377 E(ELEC)=-19515.596 | | E(HARM)=0.000 E(CDIH)=18.943 E(NCS )=0.000 E(NOE )=76.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2802.115 E(kin)=8024.221 temperature=452.434 | | Etotal =-10826.336 grad(E)=33.793 E(BOND)=2620.897 E(ANGL)=2271.860 | | E(DIHE)=2894.664 E(IMPR)=328.353 E(VDW )=448.862 E(ELEC)=-19506.436 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=96.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.610 E(kin)=62.774 temperature=3.539 | | Etotal =116.246 grad(E)=0.343 E(BOND)=39.602 E(ANGL)=49.850 | | E(DIHE)=9.828 E(IMPR)=21.020 E(VDW )=46.380 E(ELEC)=26.661 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3090.177 E(kin)=7974.780 temperature=449.646 | | Etotal =-11064.957 grad(E)=33.664 E(BOND)=2590.483 E(ANGL)=2226.890 | | E(DIHE)=2887.358 E(IMPR)=305.464 E(VDW )=412.586 E(ELEC)=-19599.463 | | E(HARM)=0.000 E(CDIH)=17.050 E(NCS )=0.000 E(NOE )=94.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3034.885 E(kin)=8003.789 temperature=451.282 | | Etotal =-11038.675 grad(E)=33.547 E(BOND)=2600.167 E(ANGL)=2239.007 | | E(DIHE)=2885.795 E(IMPR)=311.059 E(VDW )=417.317 E(ELEC)=-19602.589 | | E(HARM)=0.000 E(CDIH)=17.041 E(NCS )=0.000 E(NOE )=93.527 | | 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)=60.210 E(kin)=45.371 temperature=2.558 | | Etotal =61.218 grad(E)=0.259 E(BOND)=37.140 E(ANGL)=34.432 | | E(DIHE)=14.272 E(IMPR)=8.279 E(VDW )=13.002 E(ELEC)=42.675 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=8.444 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2918.500 E(kin)=8014.005 temperature=451.858 | | Etotal =-10932.505 grad(E)=33.670 E(BOND)=2610.532 E(ANGL)=2255.433 | | E(DIHE)=2890.230 E(IMPR)=319.706 E(VDW )=433.089 E(ELEC)=-19554.512 | | E(HARM)=0.000 E(CDIH)=18.182 E(NCS )=0.000 E(NOE )=94.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.715 E(kin)=55.713 temperature=3.141 | | Etotal =141.075 grad(E)=0.328 E(BOND)=39.765 E(ANGL)=45.882 | | E(DIHE)=13.031 E(IMPR)=18.165 E(VDW )=37.534 E(ELEC)=59.811 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=8.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3119.621 E(kin)=8012.174 temperature=451.755 | | Etotal =-11131.795 grad(E)=33.540 E(BOND)=2587.468 E(ANGL)=2213.051 | | E(DIHE)=2890.063 E(IMPR)=288.650 E(VDW )=420.236 E(ELEC)=-19665.340 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=113.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3101.705 E(kin)=7985.605 temperature=450.256 | | Etotal =-11087.310 grad(E)=33.449 E(BOND)=2584.753 E(ANGL)=2220.430 | | E(DIHE)=2899.713 E(IMPR)=299.744 E(VDW )=407.660 E(ELEC)=-19617.411 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=97.198 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.853 E(kin)=42.396 temperature=2.390 | | Etotal =41.488 grad(E)=0.119 E(BOND)=37.293 E(ANGL)=42.328 | | E(DIHE)=9.835 E(IMPR)=6.318 E(VDW )=20.283 E(ELEC)=35.500 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=7.066 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2979.569 E(kin)=8004.538 temperature=451.324 | | Etotal =-10984.107 grad(E)=33.597 E(BOND)=2601.939 E(ANGL)=2243.766 | | E(DIHE)=2893.391 E(IMPR)=313.052 E(VDW )=424.613 E(ELEC)=-19575.478 | | E(HARM)=0.000 E(CDIH)=18.989 E(NCS )=0.000 E(NOE )=95.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.593 E(kin)=53.363 temperature=3.009 | | Etotal =138.446 grad(E)=0.295 E(BOND)=40.810 E(ANGL)=47.675 | | E(DIHE)=12.862 E(IMPR)=17.940 E(VDW )=34.929 E(ELEC)=60.697 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3164.368 E(kin)=7998.214 temperature=450.967 | | Etotal =-11162.582 grad(E)=33.315 E(BOND)=2570.833 E(ANGL)=2306.293 | | E(DIHE)=2866.590 E(IMPR)=269.022 E(VDW )=481.639 E(ELEC)=-19764.424 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=86.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3145.804 E(kin)=7985.567 temperature=450.254 | | Etotal =-11131.371 grad(E)=33.366 E(BOND)=2586.928 E(ANGL)=2244.852 | | E(DIHE)=2869.983 E(IMPR)=288.789 E(VDW )=492.946 E(ELEC)=-19733.245 | | E(HARM)=0.000 E(CDIH)=18.837 E(NCS )=0.000 E(NOE )=99.540 | | 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)=20.829 E(kin)=36.823 temperature=2.076 | | Etotal =38.900 grad(E)=0.109 E(BOND)=27.814 E(ANGL)=26.052 | | E(DIHE)=10.697 E(IMPR)=10.557 E(VDW )=29.022 E(ELEC)=35.650 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=11.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3021.127 E(kin)=7999.795 temperature=451.057 | | Etotal =-11020.923 grad(E)=33.539 E(BOND)=2598.186 E(ANGL)=2244.037 | | E(DIHE)=2887.539 E(IMPR)=306.986 E(VDW )=441.696 E(ELEC)=-19614.920 | | E(HARM)=0.000 E(CDIH)=18.951 E(NCS )=0.000 E(NOE )=96.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.842 E(kin)=50.420 temperature=2.843 | | Etotal =137.186 grad(E)=0.280 E(BOND)=38.532 E(ANGL)=43.296 | | E(DIHE)=15.982 E(IMPR)=19.484 E(VDW )=44.734 E(ELEC)=88.021 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=9.195 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.02648 0.03139 0.03380 ang. mom. [amu A/ps] : 158508.82737 -28714.87380 66869.58059 kin. ener. [Kcal/mol] : 1.00573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3497.114 E(kin)=7541.903 temperature=425.239 | | Etotal =-11039.017 grad(E)=32.988 E(BOND)=2524.481 E(ANGL)=2368.601 | | E(DIHE)=2866.590 E(IMPR)=376.631 E(VDW )=481.639 E(ELEC)=-19764.424 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=86.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3959.685 E(kin)=7585.210 temperature=427.681 | | Etotal =-11544.895 grad(E)=32.456 E(BOND)=2477.106 E(ANGL)=2120.713 | | E(DIHE)=2869.282 E(IMPR)=346.011 E(VDW )=514.911 E(ELEC)=-19995.504 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=104.724 | | 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)=-3810.015 E(kin)=7596.098 temperature=428.295 | | Etotal =-11406.113 grad(E)=32.534 E(BOND)=2483.683 E(ANGL)=2148.543 | | E(DIHE)=2868.792 E(IMPR)=343.904 E(VDW )=420.583 E(ELEC)=-19787.849 | | E(HARM)=0.000 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=100.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.400 E(kin)=70.798 temperature=3.992 | | Etotal =124.629 grad(E)=0.322 E(BOND)=52.380 E(ANGL)=57.843 | | E(DIHE)=12.083 E(IMPR)=16.426 E(VDW )=55.029 E(ELEC)=80.761 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=11.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4105.304 E(kin)=7551.083 temperature=425.757 | | Etotal =-11656.387 grad(E)=32.379 E(BOND)=2442.426 E(ANGL)=2131.566 | | E(DIHE)=2853.263 E(IMPR)=312.092 E(VDW )=494.880 E(ELEC)=-20017.052 | | E(HARM)=0.000 E(CDIH)=28.351 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4059.970 E(kin)=7553.910 temperature=425.916 | | Etotal =-11613.880 grad(E)=32.326 E(BOND)=2472.374 E(ANGL)=2085.115 | | E(DIHE)=2887.326 E(IMPR)=331.649 E(VDW )=455.490 E(ELEC)=-19960.600 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=98.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.679 E(kin)=52.122 temperature=2.939 | | Etotal =52.467 grad(E)=0.220 E(BOND)=49.996 E(ANGL)=27.727 | | E(DIHE)=15.354 E(IMPR)=11.813 E(VDW )=23.973 E(ELEC)=34.541 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=7.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3934.992 E(kin)=7575.004 temperature=427.105 | | Etotal =-11509.997 grad(E)=32.430 E(BOND)=2478.028 E(ANGL)=2116.829 | | E(DIHE)=2878.059 E(IMPR)=337.777 E(VDW )=438.037 E(ELEC)=-19874.224 | | E(HARM)=0.000 E(CDIH)=15.941 E(NCS )=0.000 E(NOE )=99.557 | | 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 100 steps ----------------------- | E(kin)+E(total)=162.589 E(kin)=65.647 temperature=3.701 | | Etotal =141.189 grad(E)=0.295 E(BOND)=51.513 E(ANGL)=55.345 | | E(DIHE)=16.636 E(IMPR)=15.563 E(VDW )=45.892 E(ELEC)=106.388 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=9.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4121.348 E(kin)=7577.751 temperature=427.260 | | Etotal =-11699.099 grad(E)=32.080 E(BOND)=2395.197 E(ANGL)=2064.364 | | E(DIHE)=2882.599 E(IMPR)=308.999 E(VDW )=527.757 E(ELEC)=-19992.256 | | E(HARM)=0.000 E(CDIH)=22.043 E(NCS )=0.000 E(NOE )=92.198 | | 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)=-4112.859 E(kin)=7540.045 temperature=425.134 | | Etotal =-11652.904 grad(E)=32.285 E(BOND)=2468.699 E(ANGL)=2103.889 | | E(DIHE)=2876.196 E(IMPR)=319.385 E(VDW )=484.948 E(ELEC)=-20013.415 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=91.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.981 E(kin)=47.241 temperature=2.664 | | Etotal =46.569 grad(E)=0.175 E(BOND)=44.803 E(ANGL)=32.179 | | E(DIHE)=9.330 E(IMPR)=9.192 E(VDW )=37.786 E(ELEC)=41.322 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3994.281 E(kin)=7563.351 temperature=426.448 | | Etotal =-11557.632 grad(E)=32.382 E(BOND)=2474.918 E(ANGL)=2112.516 | | E(DIHE)=2877.438 E(IMPR)=331.646 E(VDW )=453.674 E(ELEC)=-19920.621 | | E(HARM)=0.000 E(CDIH)=16.008 E(NCS )=0.000 E(NOE )=96.789 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.286 E(kin)=62.358 temperature=3.516 | | Etotal =136.201 grad(E)=0.270 E(BOND)=49.574 E(ANGL)=49.238 | | E(DIHE)=14.638 E(IMPR)=16.273 E(VDW )=48.673 E(ELEC)=111.446 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=9.413 | | 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 692256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4246.016 E(kin)=7524.402 temperature=424.252 | | Etotal =-11770.418 grad(E)=32.293 E(BOND)=2504.760 E(ANGL)=2056.503 | | E(DIHE)=2901.081 E(IMPR)=288.652 E(VDW )=547.943 E(ELEC)=-20183.371 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=96.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4128.277 E(kin)=7552.301 temperature=425.825 | | Etotal =-11680.578 grad(E)=32.312 E(BOND)=2471.228 E(ANGL)=2062.446 | | E(DIHE)=2882.539 E(IMPR)=314.046 E(VDW )=549.598 E(ELEC)=-20073.218 | | E(HARM)=0.000 E(CDIH)=16.032 E(NCS )=0.000 E(NOE )=96.750 | | 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)=60.849 E(kin)=51.403 temperature=2.898 | | Etotal =86.537 grad(E)=0.194 E(BOND)=41.348 E(ANGL)=27.604 | | E(DIHE)=9.559 E(IMPR)=15.517 E(VDW )=23.670 E(ELEC)=46.696 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=10.810 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4027.780 E(kin)=7560.589 temperature=426.293 | | Etotal =-11588.369 grad(E)=32.364 E(BOND)=2473.996 E(ANGL)=2099.998 | | E(DIHE)=2878.713 E(IMPR)=327.246 E(VDW )=477.655 E(ELEC)=-19958.770 | | E(HARM)=0.000 E(CDIH)=16.014 E(NCS )=0.000 E(NOE )=96.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.150 E(kin)=59.999 temperature=3.383 | | Etotal =136.453 grad(E)=0.255 E(BOND)=47.677 E(ANGL)=49.788 | | E(DIHE)=13.727 E(IMPR)=17.801 E(VDW )=60.350 E(ELEC)=119.274 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=9.781 | | 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] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00089 -0.02796 -0.02379 ang. mom. [amu A/ps] :-108903.27881-127247.00545-153209.44820 kin. ener. [Kcal/mol] : 0.47942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4623.053 E(kin)=7020.792 temperature=395.857 | | Etotal =-11643.845 grad(E)=32.030 E(BOND)=2460.497 E(ANGL)=2111.879 | | E(DIHE)=2901.081 E(IMPR)=404.113 E(VDW )=547.943 E(ELEC)=-20183.371 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=96.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5109.865 E(kin)=7126.285 temperature=401.805 | | Etotal =-12236.151 grad(E)=31.275 E(BOND)=2387.437 E(ANGL)=1951.240 | | E(DIHE)=2875.661 E(IMPR)=310.051 E(VDW )=665.391 E(ELEC)=-20532.889 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=91.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4916.602 E(kin)=7156.116 temperature=403.487 | | Etotal =-12072.717 grad(E)=31.490 E(BOND)=2385.044 E(ANGL)=1972.073 | | E(DIHE)=2882.603 E(IMPR)=333.660 E(VDW )=541.409 E(ELEC)=-20300.422 | | E(HARM)=0.000 E(CDIH)=16.965 E(NCS )=0.000 E(NOE )=95.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.977 E(kin)=51.355 temperature=2.896 | | Etotal =146.228 grad(E)=0.254 E(BOND)=43.365 E(ANGL)=35.757 | | E(DIHE)=9.859 E(IMPR)=14.592 E(VDW )=75.750 E(ELEC)=150.004 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5255.350 E(kin)=7125.198 temperature=401.744 | | Etotal =-12380.548 grad(E)=31.185 E(BOND)=2392.282 E(ANGL)=1884.329 | | E(DIHE)=2876.780 E(IMPR)=302.716 E(VDW )=656.689 E(ELEC)=-20621.737 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=109.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5185.609 E(kin)=7112.159 temperature=401.009 | | Etotal =-12297.769 grad(E)=31.256 E(BOND)=2372.209 E(ANGL)=1912.183 | | E(DIHE)=2877.168 E(IMPR)=315.827 E(VDW )=628.972 E(ELEC)=-20511.014 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=92.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.697 E(kin)=51.930 temperature=2.928 | | Etotal =78.112 grad(E)=0.107 E(BOND)=39.760 E(ANGL)=37.187 | | E(DIHE)=8.940 E(IMPR)=11.591 E(VDW )=27.010 E(ELEC)=66.539 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5051.105 E(kin)=7134.138 temperature=402.248 | | Etotal =-12185.243 grad(E)=31.373 E(BOND)=2378.627 E(ANGL)=1942.128 | | E(DIHE)=2879.886 E(IMPR)=324.743 E(VDW )=585.190 E(ELEC)=-20405.718 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=94.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.758 E(kin)=56.126 temperature=3.165 | | Etotal =162.493 grad(E)=0.228 E(BOND)=42.094 E(ANGL)=47.196 | | E(DIHE)=9.795 E(IMPR)=15.911 E(VDW )=71.768 E(ELEC)=156.689 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5399.790 E(kin)=7162.934 temperature=403.871 | | Etotal =-12562.724 grad(E)=30.754 E(BOND)=2378.028 E(ANGL)=1851.744 | | E(DIHE)=2877.904 E(IMPR)=317.812 E(VDW )=754.588 E(ELEC)=-20852.120 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=91.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5358.566 E(kin)=7112.400 temperature=401.022 | | Etotal =-12470.966 grad(E)=31.013 E(BOND)=2348.070 E(ANGL)=1908.354 | | E(DIHE)=2869.113 E(IMPR)=329.019 E(VDW )=698.437 E(ELEC)=-20737.606 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=98.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.933 E(kin)=37.367 temperature=2.107 | | Etotal =51.593 grad(E)=0.218 E(BOND)=36.138 E(ANGL)=36.406 | | E(DIHE)=8.098 E(IMPR)=11.672 E(VDW )=68.139 E(ELEC)=87.172 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5153.592 E(kin)=7126.892 temperature=401.839 | | Etotal =-12280.484 grad(E)=31.253 E(BOND)=2368.441 E(ANGL)=1930.870 | | E(DIHE)=2876.295 E(IMPR)=326.168 E(VDW )=622.939 E(ELEC)=-20516.347 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=95.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.857 E(kin)=51.677 temperature=2.914 | | Etotal =191.394 grad(E)=0.281 E(BOND)=42.709 E(ANGL)=46.693 | | E(DIHE)=10.565 E(IMPR)=14.773 E(VDW )=88.495 E(ELEC)=208.275 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5400.535 E(kin)=7103.226 temperature=400.505 | | Etotal =-12503.761 grad(E)=31.005 E(BOND)=2412.550 E(ANGL)=1903.280 | | E(DIHE)=2858.360 E(IMPR)=295.568 E(VDW )=672.929 E(ELEC)=-20775.247 | | E(HARM)=0.000 E(CDIH)=26.911 E(NCS )=0.000 E(NOE )=101.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5419.729 E(kin)=7093.453 temperature=399.954 | | Etotal =-12513.183 grad(E)=30.912 E(BOND)=2339.922 E(ANGL)=1913.211 | | E(DIHE)=2861.374 E(IMPR)=316.021 E(VDW )=722.664 E(ELEC)=-20773.094 | | E(HARM)=0.000 E(CDIH)=15.930 E(NCS )=0.000 E(NOE )=90.789 | | 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)=12.890 E(kin)=38.265 temperature=2.158 | | Etotal =39.356 grad(E)=0.236 E(BOND)=39.217 E(ANGL)=36.906 | | E(DIHE)=6.854 E(IMPR)=10.369 E(VDW )=28.623 E(ELEC)=51.409 | | E(HARM)=0.000 E(CDIH)=4.606 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5220.126 E(kin)=7118.532 temperature=401.368 | | Etotal =-12338.659 grad(E)=31.168 E(BOND)=2361.311 E(ANGL)=1926.455 | | E(DIHE)=2872.565 E(IMPR)=323.631 E(VDW )=647.870 E(ELEC)=-20580.534 | | E(HARM)=0.000 E(CDIH)=15.630 E(NCS )=0.000 E(NOE )=94.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.295 E(kin)=50.780 temperature=2.863 | | Etotal =194.971 grad(E)=0.308 E(BOND)=43.647 E(ANGL)=45.101 | | E(DIHE)=11.713 E(IMPR)=14.487 E(VDW )=89.124 E(ELEC)=213.434 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=8.067 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.02539 0.00140 0.00007 ang. mom. [amu A/ps] : -43536.68655 8073.55592 195718.49617 kin. ener. [Kcal/mol] : 0.22991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5676.603 E(kin)=6694.096 temperature=377.437 | | Etotal =-12370.699 grad(E)=30.831 E(BOND)=2372.952 E(ANGL)=1957.713 | | E(DIHE)=2858.360 E(IMPR)=413.795 E(VDW )=672.929 E(ELEC)=-20775.247 | | E(HARM)=0.000 E(CDIH)=26.911 E(NCS )=0.000 E(NOE )=101.888 | | 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 707982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6215.148 E(kin)=6638.450 temperature=374.299 | | Etotal =-12853.597 grad(E)=29.907 E(BOND)=2256.342 E(ANGL)=1835.803 | | E(DIHE)=2877.140 E(IMPR)=319.257 E(VDW )=675.970 E(ELEC)=-20929.883 | | E(HARM)=0.000 E(CDIH)=25.679 E(NCS )=0.000 E(NOE )=86.095 | | 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)=-6007.622 E(kin)=6714.863 temperature=378.608 | | Etotal =-12722.484 grad(E)=30.325 E(BOND)=2268.377 E(ANGL)=1837.463 | | E(DIHE)=2874.978 E(IMPR)=343.915 E(VDW )=689.120 E(ELEC)=-20846.375 | | E(HARM)=0.000 E(CDIH)=19.750 E(NCS )=0.000 E(NOE )=90.288 | | 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)=177.044 E(kin)=51.651 temperature=2.912 | | Etotal =155.925 grad(E)=0.354 E(BOND)=38.709 E(ANGL)=50.258 | | E(DIHE)=9.807 E(IMPR)=22.397 E(VDW )=15.864 E(ELEC)=82.462 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=6.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6204.149 E(kin)=6759.016 temperature=381.097 | | Etotal =-12963.165 grad(E)=29.757 E(BOND)=2248.955 E(ANGL)=1778.042 | | E(DIHE)=2890.864 E(IMPR)=353.845 E(VDW )=752.106 E(ELEC)=-21092.914 | | E(HARM)=0.000 E(CDIH)=11.903 E(NCS )=0.000 E(NOE )=94.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6195.650 E(kin)=6653.049 temperature=375.122 | | Etotal =-12848.699 grad(E)=30.103 E(BOND)=2242.398 E(ANGL)=1806.312 | | E(DIHE)=2882.498 E(IMPR)=337.609 E(VDW )=716.153 E(ELEC)=-20948.119 | | E(HARM)=0.000 E(CDIH)=17.723 E(NCS )=0.000 E(NOE )=96.728 | | 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)=28.458 E(kin)=44.509 temperature=2.510 | | Etotal =51.252 grad(E)=0.258 E(BOND)=37.181 E(ANGL)=42.229 | | E(DIHE)=4.602 E(IMPR)=16.389 E(VDW )=21.605 E(ELEC)=56.092 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6101.636 E(kin)=6683.956 temperature=376.865 | | Etotal =-12785.592 grad(E)=30.214 E(BOND)=2255.388 E(ANGL)=1821.887 | | E(DIHE)=2878.738 E(IMPR)=340.762 E(VDW )=702.637 E(ELEC)=-20897.247 | | E(HARM)=0.000 E(CDIH)=18.737 E(NCS )=0.000 E(NOE )=93.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.848 E(kin)=57.268 temperature=3.229 | | Etotal =132.107 grad(E)=0.329 E(BOND)=40.114 E(ANGL)=48.961 | | E(DIHE)=8.533 E(IMPR)=19.876 E(VDW )=23.279 E(ELEC)=86.955 | | E(HARM)=0.000 E(CDIH)=4.885 E(NCS )=0.000 E(NOE )=7.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6351.516 E(kin)=6701.350 temperature=377.846 | | Etotal =-13052.866 grad(E)=29.756 E(BOND)=2198.402 E(ANGL)=1743.403 | | E(DIHE)=2873.592 E(IMPR)=290.008 E(VDW )=692.167 E(ELEC)=-20963.290 | | E(HARM)=0.000 E(CDIH)=16.306 E(NCS )=0.000 E(NOE )=96.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6295.213 E(kin)=6668.025 temperature=375.967 | | Etotal =-12963.238 grad(E)=29.988 E(BOND)=2233.943 E(ANGL)=1793.638 | | E(DIHE)=2877.024 E(IMPR)=330.237 E(VDW )=712.858 E(ELEC)=-21020.570 | | E(HARM)=0.000 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=95.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.907 E(kin)=32.222 temperature=1.817 | | Etotal =40.844 grad(E)=0.175 E(BOND)=37.100 E(ANGL)=28.614 | | E(DIHE)=6.214 E(IMPR)=16.090 E(VDW )=21.776 E(ELEC)=33.158 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=6.557 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6166.162 E(kin)=6678.646 temperature=376.566 | | Etotal =-12844.807 grad(E)=30.139 E(BOND)=2248.239 E(ANGL)=1812.471 | | E(DIHE)=2878.167 E(IMPR)=337.253 E(VDW )=706.044 E(ELEC)=-20938.355 | | E(HARM)=0.000 E(CDIH)=17.283 E(NCS )=0.000 E(NOE )=94.091 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.988 E(kin)=50.882 temperature=2.869 | | Etotal =138.578 grad(E)=0.306 E(BOND)=40.420 E(ANGL)=45.259 | | E(DIHE)=7.878 E(IMPR)=19.347 E(VDW )=23.293 E(ELEC)=93.738 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6407.065 E(kin)=6635.680 temperature=374.143 | | Etotal =-13042.745 grad(E)=29.858 E(BOND)=2216.844 E(ANGL)=1772.965 | | E(DIHE)=2861.593 E(IMPR)=354.106 E(VDW )=683.614 E(ELEC)=-21051.311 | | E(HARM)=0.000 E(CDIH)=22.160 E(NCS )=0.000 E(NOE )=97.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6394.251 E(kin)=6656.309 temperature=375.306 | | Etotal =-13050.560 grad(E)=29.903 E(BOND)=2219.545 E(ANGL)=1772.749 | | E(DIHE)=2862.990 E(IMPR)=321.358 E(VDW )=693.872 E(ELEC)=-21034.641 | | E(HARM)=0.000 E(CDIH)=20.317 E(NCS )=0.000 E(NOE )=93.250 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.580 E(kin)=47.515 temperature=2.679 | | Etotal =53.877 grad(E)=0.157 E(BOND)=38.986 E(ANGL)=37.389 | | E(DIHE)=10.276 E(IMPR)=13.956 E(VDW )=21.431 E(ELEC)=39.966 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6223.184 E(kin)=6673.061 temperature=376.251 | | Etotal =-12896.245 grad(E)=30.080 E(BOND)=2241.066 E(ANGL)=1802.540 | | E(DIHE)=2874.372 E(IMPR)=333.280 E(VDW )=703.001 E(ELEC)=-20962.426 | | E(HARM)=0.000 E(CDIH)=18.041 E(NCS )=0.000 E(NOE )=93.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.432 E(kin)=50.987 temperature=2.875 | | Etotal =151.876 grad(E)=0.295 E(BOND)=41.948 E(ANGL)=46.708 | | E(DIHE)=10.776 E(IMPR)=19.411 E(VDW )=23.442 E(ELEC)=93.423 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=7.036 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00549 0.05143 0.03260 ang. mom. [amu A/ps] : 54906.68158 213010.46960 -72962.98329 kin. ener. [Kcal/mol] : 1.32916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6706.677 E(kin)=6183.026 temperature=348.621 | | Etotal =-12889.702 grad(E)=29.791 E(BOND)=2178.895 E(ANGL)=1822.314 | | E(DIHE)=2861.593 E(IMPR)=495.748 E(VDW )=683.614 E(ELEC)=-21051.311 | | E(HARM)=0.000 E(CDIH)=22.160 E(NCS )=0.000 E(NOE )=97.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 712747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7151.656 E(kin)=6290.574 temperature=354.685 | | Etotal =-13442.230 grad(E)=28.674 E(BOND)=2074.405 E(ANGL)=1696.541 | | E(DIHE)=2883.718 E(IMPR)=325.884 E(VDW )=789.807 E(ELEC)=-21312.845 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=89.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6980.248 E(kin)=6263.557 temperature=353.161 | | Etotal =-13243.804 grad(E)=29.235 E(BOND)=2151.072 E(ANGL)=1725.361 | | E(DIHE)=2877.758 E(IMPR)=348.245 E(VDW )=687.681 E(ELEC)=-21142.298 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=92.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.410 E(kin)=48.656 temperature=2.743 | | Etotal =119.533 grad(E)=0.252 E(BOND)=40.035 E(ANGL)=38.774 | | E(DIHE)=10.499 E(IMPR)=35.415 E(VDW )=44.221 E(ELEC)=97.805 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=6.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7406.680 E(kin)=6172.573 temperature=348.031 | | Etotal =-13579.253 grad(E)=28.821 E(BOND)=2149.043 E(ANGL)=1662.613 | | E(DIHE)=2867.274 E(IMPR)=346.434 E(VDW )=838.939 E(ELEC)=-21567.146 | | E(HARM)=0.000 E(CDIH)=22.330 E(NCS )=0.000 E(NOE )=101.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7297.202 E(kin)=6236.725 temperature=351.648 | | Etotal =-13533.928 grad(E)=28.803 E(BOND)=2121.651 E(ANGL)=1689.803 | | E(DIHE)=2884.901 E(IMPR)=339.493 E(VDW )=849.738 E(ELEC)=-21527.492 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=93.778 | | 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)=78.657 E(kin)=32.288 temperature=1.821 | | Etotal =77.263 grad(E)=0.172 E(BOND)=35.701 E(ANGL)=30.230 | | E(DIHE)=6.603 E(IMPR)=11.288 E(VDW )=53.799 E(ELEC)=105.323 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7138.725 E(kin)=6250.141 temperature=352.405 | | Etotal =-13388.866 grad(E)=29.019 E(BOND)=2136.361 E(ANGL)=1707.582 | | E(DIHE)=2881.330 E(IMPR)=343.869 E(VDW )=768.709 E(ELEC)=-21334.895 | | E(HARM)=0.000 E(CDIH)=15.215 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 100 steps ----------------------- | E(kin)+E(total)=193.330 E(kin)=43.416 temperature=2.448 | | Etotal =176.555 grad(E)=0.305 E(BOND)=40.682 E(ANGL)=39.048 | | E(DIHE)=9.469 E(IMPR)=26.645 E(VDW )=94.818 E(ELEC)=217.768 | | E(HARM)=0.000 E(CDIH)=3.771 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 713802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7518.053 E(kin)=6242.693 temperature=351.985 | | Etotal =-13760.746 grad(E)=28.602 E(BOND)=2114.867 E(ANGL)=1656.664 | | E(DIHE)=2878.613 E(IMPR)=316.123 E(VDW )=717.214 E(ELEC)=-21549.955 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=88.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7428.303 E(kin)=6222.768 temperature=350.862 | | Etotal =-13651.071 grad(E)=28.672 E(BOND)=2101.318 E(ANGL)=1685.885 | | E(DIHE)=2867.099 E(IMPR)=309.817 E(VDW )=815.956 E(ELEC)=-21547.932 | | E(HARM)=0.000 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=99.961 | | 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)=32.489 E(kin)=31.753 temperature=1.790 | | Etotal =54.126 grad(E)=0.160 E(BOND)=37.611 E(ANGL)=26.479 | | E(DIHE)=7.254 E(IMPR)=11.248 E(VDW )=42.860 E(ELEC)=26.105 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=4.902 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7235.251 E(kin)=6241.017 temperature=351.890 | | Etotal =-13476.267 grad(E)=28.903 E(BOND)=2124.680 E(ANGL)=1700.350 | | E(DIHE)=2876.586 E(IMPR)=332.518 E(VDW )=784.458 E(ELEC)=-21405.907 | | E(HARM)=0.000 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=95.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.533 E(kin)=41.943 temperature=2.365 | | Etotal =192.447 grad(E)=0.312 E(BOND)=42.986 E(ANGL)=36.808 | | E(DIHE)=11.060 E(IMPR)=27.806 E(VDW )=84.274 E(ELEC)=204.763 | | E(HARM)=0.000 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=7.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 714490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7489.641 E(kin)=6164.493 temperature=347.576 | | Etotal =-13654.133 grad(E)=28.768 E(BOND)=2099.147 E(ANGL)=1710.273 | | E(DIHE)=2864.119 E(IMPR)=315.974 E(VDW )=689.164 E(ELEC)=-21445.442 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=97.242 | | 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)=-7541.602 E(kin)=6202.041 temperature=349.693 | | Etotal =-13743.643 grad(E)=28.539 E(BOND)=2083.049 E(ANGL)=1691.984 | | E(DIHE)=2869.202 E(IMPR)=321.104 E(VDW )=737.112 E(ELEC)=-21553.110 | | E(HARM)=0.000 E(CDIH)=17.292 E(NCS )=0.000 E(NOE )=89.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.022 E(kin)=44.162 temperature=2.490 | | Etotal =53.382 grad(E)=0.161 E(BOND)=33.839 E(ANGL)=32.504 | | E(DIHE)=6.339 E(IMPR)=15.372 E(VDW )=35.336 E(ELEC)=53.415 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=5.318 | | 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)=-7311.839 E(kin)=6231.273 temperature=351.341 | | Etotal =-13543.111 grad(E)=28.812 E(BOND)=2114.272 E(ANGL)=1698.258 | | E(DIHE)=2874.740 E(IMPR)=329.665 E(VDW )=772.622 E(ELEC)=-21442.708 | | E(HARM)=0.000 E(CDIH)=16.136 E(NCS )=0.000 E(NOE )=93.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.312 E(kin)=45.736 temperature=2.579 | | Etotal =204.679 grad(E)=0.323 E(BOND)=44.689 E(ANGL)=35.963 | | E(DIHE)=10.584 E(IMPR)=25.756 E(VDW )=77.840 E(ELEC)=190.321 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=7.206 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.01105 -0.01923 0.00773 ang. mom. [amu A/ps] :-185177.84569 70597.81495 14902.50730 kin. ener. [Kcal/mol] : 0.19611 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7769.579 E(kin)=5734.507 temperature=323.332 | | Etotal =-13504.086 grad(E)=28.834 E(BOND)=2065.297 E(ANGL)=1767.780 | | E(DIHE)=2864.119 E(IMPR)=442.364 E(VDW )=689.164 E(ELEC)=-21445.442 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=97.242 | | 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 716397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8270.455 E(kin)=5828.215 temperature=328.615 | | Etotal =-14098.670 grad(E)=27.986 E(BOND)=2015.743 E(ANGL)=1596.106 | | E(DIHE)=2881.905 E(IMPR)=327.547 E(VDW )=838.984 E(ELEC)=-21865.178 | | E(HARM)=0.000 E(CDIH)=11.717 E(NCS )=0.000 E(NOE )=94.506 | | 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)=-8066.496 E(kin)=5827.258 temperature=328.561 | | Etotal =-13893.754 grad(E)=28.386 E(BOND)=2056.095 E(ANGL)=1641.829 | | E(DIHE)=2868.765 E(IMPR)=328.750 E(VDW )=761.627 E(ELEC)=-21658.290 | | E(HARM)=0.000 E(CDIH)=16.584 E(NCS )=0.000 E(NOE )=90.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.373 E(kin)=41.030 temperature=2.313 | | Etotal =152.710 grad(E)=0.233 E(BOND)=46.117 E(ANGL)=44.523 | | E(DIHE)=7.686 E(IMPR)=28.697 E(VDW )=49.603 E(ELEC)=113.327 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8427.305 E(kin)=5783.307 temperature=326.083 | | Etotal =-14210.612 grad(E)=28.020 E(BOND)=2061.616 E(ANGL)=1577.552 | | E(DIHE)=2866.007 E(IMPR)=321.927 E(VDW )=883.476 E(ELEC)=-22038.745 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=106.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8347.583 E(kin)=5782.722 temperature=326.050 | | Etotal =-14130.305 grad(E)=28.060 E(BOND)=2026.526 E(ANGL)=1598.963 | | E(DIHE)=2883.806 E(IMPR)=307.021 E(VDW )=893.370 E(ELEC)=-21948.877 | | E(HARM)=0.000 E(CDIH)=15.226 E(NCS )=0.000 E(NOE )=93.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.517 E(kin)=27.548 temperature=1.553 | | Etotal =52.071 grad(E)=0.156 E(BOND)=36.382 E(ANGL)=22.111 | | E(DIHE)=13.111 E(IMPR)=9.620 E(VDW )=24.891 E(ELEC)=51.301 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=5.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8207.040 E(kin)=5804.990 temperature=327.306 | | Etotal =-14012.029 grad(E)=28.223 E(BOND)=2041.310 E(ANGL)=1620.396 | | E(DIHE)=2876.286 E(IMPR)=317.886 E(VDW )=827.499 E(ELEC)=-21803.584 | | E(HARM)=0.000 E(CDIH)=15.905 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.083 E(kin)=41.437 temperature=2.336 | | Etotal =164.332 grad(E)=0.257 E(BOND)=44.089 E(ANGL)=41.170 | | E(DIHE)=13.116 E(IMPR)=24.001 E(VDW )=76.675 E(ELEC)=169.846 | | E(HARM)=0.000 E(CDIH)=3.172 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 718655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8580.919 E(kin)=5775.022 temperature=325.616 | | Etotal =-14355.942 grad(E)=27.787 E(BOND)=2019.080 E(ANGL)=1531.425 | | E(DIHE)=2887.889 E(IMPR)=320.552 E(VDW )=861.188 E(ELEC)=-22099.628 | | E(HARM)=0.000 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=109.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.680 E(kin)=5783.134 temperature=326.073 | | Etotal =-14310.814 grad(E)=27.817 E(BOND)=2011.758 E(ANGL)=1573.064 | | E(DIHE)=2880.956 E(IMPR)=307.417 E(VDW )=822.987 E(ELEC)=-22017.054 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=94.352 | | 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)=41.308 E(kin)=31.612 temperature=1.782 | | Etotal =41.638 grad(E)=0.150 E(BOND)=32.434 E(ANGL)=27.070 | | E(DIHE)=4.934 E(IMPR)=12.083 E(VDW )=34.991 E(ELEC)=42.845 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=8.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8313.920 E(kin)=5797.705 temperature=326.895 | | Etotal =-14111.624 grad(E)=28.088 E(BOND)=2031.460 E(ANGL)=1604.619 | | E(DIHE)=2877.842 E(IMPR)=314.396 E(VDW )=825.995 E(ELEC)=-21874.741 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=92.966 | | 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 150 steps ----------------------- | E(kin)+E(total)=216.215 E(kin)=39.799 temperature=2.244 | | Etotal =196.009 grad(E)=0.297 E(BOND)=42.902 E(ANGL)=43.268 | | E(DIHE)=11.298 E(IMPR)=21.379 E(VDW )=65.818 E(ELEC)=173.119 | | E(HARM)=0.000 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=7.312 | | 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 720702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8652.346 E(kin)=5734.566 temperature=323.335 | | Etotal =-14386.912 grad(E)=27.887 E(BOND)=2044.583 E(ANGL)=1538.430 | | E(DIHE)=2884.593 E(IMPR)=323.702 E(VDW )=991.347 E(ELEC)=-22277.057 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=95.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8648.176 E(kin)=5771.417 temperature=325.413 | | Etotal =-14419.593 grad(E)=27.690 E(BOND)=2008.417 E(ANGL)=1559.577 | | E(DIHE)=2873.947 E(IMPR)=317.189 E(VDW )=941.651 E(ELEC)=-22223.341 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=89.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.704 E(kin)=38.858 temperature=2.191 | | Etotal =47.624 grad(E)=0.287 E(BOND)=34.431 E(ANGL)=23.622 | | E(DIHE)=8.652 E(IMPR)=13.205 E(VDW )=26.556 E(ELEC)=41.497 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=6.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8397.484 E(kin)=5791.133 temperature=326.524 | | Etotal =-14188.616 grad(E)=27.988 E(BOND)=2025.699 E(ANGL)=1593.358 | | E(DIHE)=2876.868 E(IMPR)=315.094 E(VDW )=854.909 E(ELEC)=-21961.891 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=92.170 | | 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 200 steps ----------------------- | E(kin)+E(total)=237.376 E(kin)=41.170 temperature=2.321 | | Etotal =217.175 grad(E)=0.341 E(BOND)=42.147 E(ANGL)=43.863 | | E(DIHE)=10.830 E(IMPR)=19.694 E(VDW )=77.028 E(ELEC)=213.761 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.229 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00647 -0.01749 -0.00261 ang. mom. [amu A/ps] : -46588.30217 35975.84424 -62596.38568 kin. ener. [Kcal/mol] : 0.12608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8888.151 E(kin)=5355.999 temperature=301.990 | | Etotal =-14244.150 grad(E)=28.040 E(BOND)=2013.620 E(ANGL)=1585.440 | | E(DIHE)=2884.593 E(IMPR)=450.417 E(VDW )=991.347 E(ELEC)=-22277.057 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=95.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9416.590 E(kin)=5393.847 temperature=304.124 | | Etotal =-14810.437 grad(E)=26.766 E(BOND)=1913.814 E(ANGL)=1435.784 | | E(DIHE)=2893.905 E(IMPR)=301.271 E(VDW )=859.541 E(ELEC)=-22322.549 | | E(HARM)=0.000 E(CDIH)=9.788 E(NCS )=0.000 E(NOE )=98.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9214.082 E(kin)=5385.552 temperature=303.656 | | Etotal =-14599.634 grad(E)=27.268 E(BOND)=1970.507 E(ANGL)=1496.954 | | E(DIHE)=2887.809 E(IMPR)=323.006 E(VDW )=910.131 E(ELEC)=-22291.826 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=89.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.937 E(kin)=39.449 temperature=2.224 | | Etotal =139.393 grad(E)=0.318 E(BOND)=37.405 E(ANGL)=34.709 | | E(DIHE)=9.230 E(IMPR)=31.856 E(VDW )=34.927 E(ELEC)=44.795 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9554.157 E(kin)=5332.657 temperature=300.674 | | Etotal =-14886.814 grad(E)=26.839 E(BOND)=1948.926 E(ANGL)=1473.598 | | E(DIHE)=2861.793 E(IMPR)=297.013 E(VDW )=907.277 E(ELEC)=-22486.820 | | E(HARM)=0.000 E(CDIH)=12.659 E(NCS )=0.000 E(NOE )=98.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9525.429 E(kin)=5336.550 temperature=300.893 | | Etotal =-14861.979 grad(E)=26.873 E(BOND)=1933.625 E(ANGL)=1449.801 | | E(DIHE)=2877.773 E(IMPR)=303.766 E(VDW )=870.247 E(ELEC)=-22408.578 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=96.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.669 E(kin)=28.898 temperature=1.629 | | Etotal =48.927 grad(E)=0.159 E(BOND)=27.507 E(ANGL)=18.408 | | E(DIHE)=7.924 E(IMPR)=7.743 E(VDW )=22.891 E(ELEC)=34.028 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=9.847 | | 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)=-9369.755 E(kin)=5361.051 temperature=302.275 | | Etotal =-14730.806 grad(E)=27.071 E(BOND)=1952.066 E(ANGL)=1473.378 | | E(DIHE)=2882.791 E(IMPR)=313.386 E(VDW )=890.189 E(ELEC)=-22350.202 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=92.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.532 E(kin)=42.379 temperature=2.389 | | Etotal =167.686 grad(E)=0.320 E(BOND)=37.655 E(ANGL)=36.436 | | E(DIHE)=9.959 E(IMPR)=25.098 E(VDW )=35.632 E(ELEC)=70.640 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=8.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9669.706 E(kin)=5304.766 temperature=299.101 | | Etotal =-14974.472 grad(E)=26.779 E(BOND)=1972.745 E(ANGL)=1470.801 | | E(DIHE)=2859.225 E(IMPR)=300.324 E(VDW )=1059.414 E(ELEC)=-22755.843 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=104.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9676.820 E(kin)=5334.122 temperature=300.757 | | Etotal =-15010.942 grad(E)=26.696 E(BOND)=1924.766 E(ANGL)=1454.891 | | E(DIHE)=2858.144 E(IMPR)=297.759 E(VDW )=1009.502 E(ELEC)=-22664.804 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=94.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.438 E(kin)=41.825 temperature=2.358 | | Etotal =54.314 grad(E)=0.247 E(BOND)=37.809 E(ANGL)=16.114 | | E(DIHE)=11.502 E(IMPR)=13.922 E(VDW )=80.227 E(ELEC)=92.490 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9472.110 E(kin)=5352.075 temperature=301.769 | | Etotal =-14824.185 grad(E)=26.946 E(BOND)=1942.966 E(ANGL)=1467.215 | | E(DIHE)=2874.575 E(IMPR)=308.177 E(VDW )=929.960 E(ELEC)=-22455.069 | | E(HARM)=0.000 E(CDIH)=14.717 E(NCS )=0.000 E(NOE )=93.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.638 E(kin)=44.063 temperature=2.484 | | Etotal =192.790 grad(E)=0.346 E(BOND)=39.842 E(ANGL)=32.366 | | E(DIHE)=15.659 E(IMPR)=23.213 E(VDW )=78.456 E(ELEC)=167.847 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9717.307 E(kin)=5347.814 temperature=301.529 | | Etotal =-15065.121 grad(E)=26.459 E(BOND)=1919.163 E(ANGL)=1458.989 | | E(DIHE)=2857.288 E(IMPR)=287.346 E(VDW )=1016.379 E(ELEC)=-22715.826 | | E(HARM)=0.000 E(CDIH)=10.753 E(NCS )=0.000 E(NOE )=100.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9713.357 E(kin)=5327.719 temperature=300.396 | | Etotal =-15041.076 grad(E)=26.610 E(BOND)=1917.175 E(ANGL)=1458.432 | | E(DIHE)=2852.731 E(IMPR)=299.973 E(VDW )=1038.980 E(ELEC)=-22722.681 | | E(HARM)=0.000 E(CDIH)=14.463 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.492 E(kin)=29.630 temperature=1.671 | | Etotal =28.678 grad(E)=0.131 E(BOND)=36.878 E(ANGL)=23.653 | | E(DIHE)=7.301 E(IMPR)=9.346 E(VDW )=12.514 E(ELEC)=30.426 | | E(HARM)=0.000 E(CDIH)=3.660 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 200 steps ----------------------------- | E(kin)+E(total)=-9532.422 E(kin)=5345.986 temperature=301.425 | | Etotal =-14878.408 grad(E)=26.862 E(BOND)=1936.518 E(ANGL)=1465.019 | | E(DIHE)=2869.114 E(IMPR)=306.126 E(VDW )=957.215 E(ELEC)=-22521.972 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=94.917 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.470 E(kin)=42.271 temperature=2.383 | | Etotal =192.099 grad(E)=0.339 E(BOND)=40.685 E(ANGL)=30.660 | | E(DIHE)=16.932 E(IMPR)=20.942 E(VDW )=82.971 E(ELEC)=186.518 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=9.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00242 0.04618 -0.00859 ang. mom. [amu A/ps] : -2077.07323 45998.53098 163565.40195 kin. ener. [Kcal/mol] : 0.78634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10209.355 E(kin)=4741.631 temperature=267.350 | | Etotal =-14950.986 grad(E)=26.748 E(BOND)=1890.615 E(ANGL)=1505.991 | | E(DIHE)=2857.288 E(IMPR)=383.027 E(VDW )=1016.379 E(ELEC)=-22715.826 | | E(HARM)=0.000 E(CDIH)=10.753 E(NCS )=0.000 E(NOE )=100.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10609.999 E(kin)=4836.790 temperature=272.715 | | Etotal =-15446.789 grad(E)=25.871 E(BOND)=1859.074 E(ANGL)=1358.388 | | E(DIHE)=2853.331 E(IMPR)=289.800 E(VDW )=1044.255 E(ELEC)=-22969.600 | | E(HARM)=0.000 E(CDIH)=20.803 E(NCS )=0.000 E(NOE )=97.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10427.130 E(kin)=4927.501 temperature=277.830 | | Etotal =-15354.630 grad(E)=25.906 E(BOND)=1850.585 E(ANGL)=1369.996 | | E(DIHE)=2851.452 E(IMPR)=293.533 E(VDW )=1022.896 E(ELEC)=-22851.602 | | E(HARM)=0.000 E(CDIH)=14.867 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.318 E(kin)=46.030 temperature=2.595 | | Etotal =142.573 grad(E)=0.336 E(BOND)=42.428 E(ANGL)=33.648 | | E(DIHE)=7.689 E(IMPR)=18.601 E(VDW )=20.626 E(ELEC)=111.459 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10649.429 E(kin)=4865.638 temperature=274.342 | | Etotal =-15515.067 grad(E)=25.460 E(BOND)=1822.522 E(ANGL)=1327.738 | | E(DIHE)=2861.965 E(IMPR)=275.323 E(VDW )=1046.507 E(ELEC)=-22959.708 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=94.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10669.347 E(kin)=4882.249 temperature=275.278 | | Etotal =-15551.596 grad(E)=25.585 E(BOND)=1831.986 E(ANGL)=1329.101 | | E(DIHE)=2859.040 E(IMPR)=279.796 E(VDW )=1031.037 E(ELEC)=-22988.330 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=94.793 | | 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)=31.305 E(kin)=38.134 temperature=2.150 | | Etotal =43.117 grad(E)=0.293 E(BOND)=37.577 E(ANGL)=28.072 | | E(DIHE)=7.678 E(IMPR)=9.538 E(VDW )=10.226 E(ELEC)=34.829 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10548.238 E(kin)=4904.875 temperature=276.554 | | Etotal =-15453.113 grad(E)=25.746 E(BOND)=1841.286 E(ANGL)=1349.549 | | E(DIHE)=2855.246 E(IMPR)=286.665 E(VDW )=1026.966 E(ELEC)=-22919.966 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=94.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.730 E(kin)=47.942 temperature=2.703 | | Etotal =144.194 grad(E)=0.353 E(BOND)=41.141 E(ANGL)=37.124 | | E(DIHE)=8.569 E(IMPR)=16.299 E(VDW )=16.780 E(ELEC)=107.200 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10724.285 E(kin)=4973.524 temperature=280.425 | | Etotal =-15697.809 grad(E)=24.968 E(BOND)=1789.134 E(ANGL)=1279.156 | | E(DIHE)=2873.224 E(IMPR)=278.986 E(VDW )=1032.914 E(ELEC)=-23050.395 | | E(HARM)=0.000 E(CDIH)=13.322 E(NCS )=0.000 E(NOE )=85.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10700.032 E(kin)=4888.614 temperature=275.637 | | Etotal =-15588.646 grad(E)=25.561 E(BOND)=1823.008 E(ANGL)=1319.751 | | E(DIHE)=2868.867 E(IMPR)=288.911 E(VDW )=1023.013 E(ELEC)=-23016.411 | | E(HARM)=0.000 E(CDIH)=12.781 E(NCS )=0.000 E(NOE )=91.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.718 E(kin)=38.282 temperature=2.158 | | Etotal =45.543 grad(E)=0.316 E(BOND)=34.437 E(ANGL)=26.714 | | E(DIHE)=4.194 E(IMPR)=13.462 E(VDW )=27.235 E(ELEC)=51.321 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.349 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10598.836 E(kin)=4899.455 temperature=276.248 | | Etotal =-15498.291 grad(E)=25.684 E(BOND)=1835.193 E(ANGL)=1339.616 | | E(DIHE)=2859.786 E(IMPR)=287.414 E(VDW )=1025.649 E(ELEC)=-22952.114 | | E(HARM)=0.000 E(CDIH)=12.876 E(NCS )=0.000 E(NOE )=93.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.236 E(kin)=45.602 temperature=2.571 | | Etotal =136.509 grad(E)=0.352 E(BOND)=39.974 E(ANGL)=36.797 | | E(DIHE)=9.800 E(IMPR)=15.448 E(VDW )=20.939 E(ELEC)=102.986 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=5.144 | | 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 733614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10776.562 E(kin)=4900.626 temperature=276.315 | | Etotal =-15677.188 grad(E)=25.122 E(BOND)=1840.353 E(ANGL)=1266.952 | | E(DIHE)=2871.260 E(IMPR)=283.597 E(VDW )=1066.850 E(ELEC)=-23105.985 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=89.029 | | 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)=-10754.787 E(kin)=4882.208 temperature=275.276 | | Etotal =-15636.994 grad(E)=25.484 E(BOND)=1815.430 E(ANGL)=1312.294 | | E(DIHE)=2879.746 E(IMPR)=277.205 E(VDW )=1031.367 E(ELEC)=-23053.891 | | E(HARM)=0.000 E(CDIH)=14.047 E(NCS )=0.000 E(NOE )=86.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.903 E(kin)=22.461 temperature=1.266 | | Etotal =25.687 grad(E)=0.196 E(BOND)=42.228 E(ANGL)=30.341 | | E(DIHE)=4.886 E(IMPR)=8.554 E(VDW )=31.194 E(ELEC)=42.423 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=5.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10637.824 E(kin)=4895.143 temperature=276.005 | | Etotal =-15532.967 grad(E)=25.634 E(BOND)=1830.252 E(ANGL)=1332.786 | | E(DIHE)=2864.776 E(IMPR)=284.861 E(VDW )=1027.078 E(ELEC)=-22977.558 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=91.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.499 E(kin)=41.732 temperature=2.353 | | Etotal =133.223 grad(E)=0.332 E(BOND)=41.442 E(ANGL)=37.224 | | E(DIHE)=12.357 E(IMPR)=14.724 E(VDW )=24.046 E(ELEC)=101.719 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=6.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00168 -0.00221 0.04555 ang. mom. [amu A/ps] : 38690.99772 145983.03056 120510.77410 kin. ener. [Kcal/mol] : 0.74049 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11144.925 E(kin)=4430.878 temperature=249.828 | | Etotal =-15575.802 grad(E)=25.450 E(BOND)=1812.708 E(ANGL)=1306.579 | | E(DIHE)=2871.260 E(IMPR)=373.001 E(VDW )=1066.850 E(ELEC)=-23105.985 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=89.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11645.701 E(kin)=4474.859 temperature=252.308 | | Etotal =-16120.561 grad(E)=24.469 E(BOND)=1705.019 E(ANGL)=1229.233 | | E(DIHE)=2857.682 E(IMPR)=278.539 E(VDW )=1065.282 E(ELEC)=-23368.177 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=97.663 | | 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)=-11444.569 E(kin)=4496.078 temperature=253.505 | | Etotal =-15940.647 grad(E)=24.914 E(BOND)=1757.448 E(ANGL)=1252.618 | | E(DIHE)=2861.997 E(IMPR)=273.337 E(VDW )=1024.694 E(ELEC)=-23217.511 | | E(HARM)=0.000 E(CDIH)=13.533 E(NCS )=0.000 E(NOE )=93.238 | | 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 50 steps ----------------------- | E(kin)+E(total)=153.983 E(kin)=38.244 temperature=2.156 | | Etotal =134.173 grad(E)=0.246 E(BOND)=41.496 E(ANGL)=22.010 | | E(DIHE)=10.129 E(IMPR)=21.691 E(VDW )=38.496 E(ELEC)=110.865 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=4.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11793.444 E(kin)=4418.468 temperature=249.129 | | Etotal =-16211.912 grad(E)=24.592 E(BOND)=1704.955 E(ANGL)=1229.743 | | E(DIHE)=2849.236 E(IMPR)=248.294 E(VDW )=1182.029 E(ELEC)=-23533.750 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=92.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11725.421 E(kin)=4450.646 temperature=250.943 | | Etotal =-16176.067 grad(E)=24.546 E(BOND)=1724.566 E(ANGL)=1217.494 | | E(DIHE)=2864.411 E(IMPR)=264.443 E(VDW )=1107.499 E(ELEC)=-23455.683 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=90.171 | | 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)=46.993 E(kin)=25.683 temperature=1.448 | | Etotal =50.243 grad(E)=0.160 E(BOND)=38.465 E(ANGL)=21.528 | | E(DIHE)=6.161 E(IMPR)=13.079 E(VDW )=29.765 E(ELEC)=65.775 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.201 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11584.995 E(kin)=4473.362 temperature=252.224 | | Etotal =-16058.357 grad(E)=24.730 E(BOND)=1741.007 E(ANGL)=1235.056 | | E(DIHE)=2863.204 E(IMPR)=268.890 E(VDW )=1066.096 E(ELEC)=-23336.597 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=91.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.773 E(kin)=39.713 temperature=2.239 | | Etotal =155.303 grad(E)=0.277 E(BOND)=43.255 E(ANGL)=27.971 | | E(DIHE)=8.469 E(IMPR)=18.454 E(VDW )=53.834 E(ELEC)=149.967 | | E(HARM)=0.000 E(CDIH)=2.759 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 | ------------------------------------------------------------------------------- NBONDS: found 736489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11789.511 E(kin)=4427.127 temperature=249.617 | | Etotal =-16216.637 grad(E)=24.599 E(BOND)=1667.719 E(ANGL)=1245.951 | | E(DIHE)=2836.286 E(IMPR)=269.629 E(VDW )=1136.230 E(ELEC)=-23479.575 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=99.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11819.028 E(kin)=4434.404 temperature=250.027 | | Etotal =-16253.432 grad(E)=24.422 E(BOND)=1722.618 E(ANGL)=1211.384 | | E(DIHE)=2846.026 E(IMPR)=251.554 E(VDW )=1137.343 E(ELEC)=-23520.288 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=85.789 | | 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)=21.643 E(kin)=30.146 temperature=1.700 | | Etotal =34.764 grad(E)=0.182 E(BOND)=38.527 E(ANGL)=25.399 | | E(DIHE)=4.796 E(IMPR)=10.705 E(VDW )=24.419 E(ELEC)=30.543 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=7.450 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11663.006 E(kin)=4460.376 temperature=251.492 | | Etotal =-16123.382 grad(E)=24.627 E(BOND)=1734.877 E(ANGL)=1227.165 | | E(DIHE)=2857.478 E(IMPR)=263.111 E(VDW )=1089.845 E(ELEC)=-23397.827 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=89.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.699 E(kin)=41.130 temperature=2.319 | | Etotal =157.920 grad(E)=0.289 E(BOND)=42.630 E(ANGL)=29.345 | | E(DIHE)=11.003 E(IMPR)=18.221 E(VDW )=57.086 E(ELEC)=151.006 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11949.668 E(kin)=4448.946 temperature=250.847 | | Etotal =-16398.614 grad(E)=24.461 E(BOND)=1662.993 E(ANGL)=1293.736 | | E(DIHE)=2826.538 E(IMPR)=247.255 E(VDW )=1291.920 E(ELEC)=-23829.881 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=97.004 | | 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)=-11870.116 E(kin)=4454.312 temperature=251.150 | | Etotal =-16324.428 grad(E)=24.345 E(BOND)=1720.649 E(ANGL)=1227.445 | | E(DIHE)=2836.110 E(IMPR)=262.634 E(VDW )=1222.211 E(ELEC)=-23697.770 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=90.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.803 E(kin)=27.294 temperature=1.539 | | Etotal =64.193 grad(E)=0.250 E(BOND)=44.068 E(ANGL)=29.111 | | E(DIHE)=6.509 E(IMPR)=9.365 E(VDW )=37.528 E(ELEC)=111.957 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.864 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11714.783 E(kin)=4458.860 temperature=251.406 | | Etotal =-16173.643 grad(E)=24.557 E(BOND)=1731.320 E(ANGL)=1227.235 | | E(DIHE)=2852.136 E(IMPR)=262.992 E(VDW )=1122.937 E(ELEC)=-23472.813 | | E(HARM)=0.000 E(CDIH)=12.560 E(NCS )=0.000 E(NOE )=89.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.643 E(kin)=38.234 temperature=2.156 | | Etotal =165.266 grad(E)=0.305 E(BOND)=43.433 E(ANGL)=29.287 | | E(DIHE)=13.675 E(IMPR)=16.462 E(VDW )=77.983 E(ELEC)=192.625 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=6.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00581 0.01326 -0.00507 ang. mom. [amu A/ps] : 66116.36298 57699.29128 -49031.13969 kin. ener. [Kcal/mol] : 0.08369 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12297.321 E(kin)=4000.847 temperature=225.582 | | Etotal =-16298.168 grad(E)=24.995 E(BOND)=1639.085 E(ANGL)=1337.738 | | E(DIHE)=2826.538 E(IMPR)=327.608 E(VDW )=1291.920 E(ELEC)=-23829.881 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=97.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12727.954 E(kin)=3990.113 temperature=224.977 | | Etotal =-16718.068 grad(E)=24.007 E(BOND)=1630.812 E(ANGL)=1172.430 | | E(DIHE)=2838.753 E(IMPR)=238.498 E(VDW )=1219.692 E(ELEC)=-23917.727 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=89.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12581.607 E(kin)=4042.153 temperature=227.911 | | Etotal =-16623.760 grad(E)=24.151 E(BOND)=1659.464 E(ANGL)=1179.965 | | E(DIHE)=2834.867 E(IMPR)=261.454 E(VDW )=1236.335 E(ELEC)=-23903.964 | | E(HARM)=0.000 E(CDIH)=14.407 E(NCS )=0.000 E(NOE )=93.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.779 E(kin)=43.448 temperature=2.450 | | Etotal =106.785 grad(E)=0.230 E(BOND)=25.600 E(ANGL)=38.960 | | E(DIHE)=3.858 E(IMPR)=14.253 E(VDW )=15.576 E(ELEC)=40.817 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=4.633 | | 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 743471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12838.402 E(kin)=4004.574 temperature=225.792 | | Etotal =-16842.977 grad(E)=23.957 E(BOND)=1580.187 E(ANGL)=1115.820 | | E(DIHE)=2846.660 E(IMPR)=251.339 E(VDW )=1296.771 E(ELEC)=-24041.158 | | E(HARM)=0.000 E(CDIH)=16.377 E(NCS )=0.000 E(NOE )=91.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12767.606 E(kin)=4004.976 temperature=225.815 | | Etotal =-16772.582 grad(E)=23.902 E(BOND)=1638.688 E(ANGL)=1138.176 | | E(DIHE)=2848.930 E(IMPR)=240.378 E(VDW )=1260.714 E(ELEC)=-23996.364 | | E(HARM)=0.000 E(CDIH)=12.324 E(NCS )=0.000 E(NOE )=84.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.506 E(kin)=25.240 temperature=1.423 | | Etotal =45.128 grad(E)=0.142 E(BOND)=26.100 E(ANGL)=29.444 | | E(DIHE)=4.614 E(IMPR)=9.629 E(VDW )=22.912 E(ELEC)=42.032 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=4.634 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12674.607 E(kin)=4023.565 temperature=226.863 | | Etotal =-16698.171 grad(E)=24.026 E(BOND)=1649.076 E(ANGL)=1159.070 | | E(DIHE)=2841.899 E(IMPR)=250.916 E(VDW )=1248.525 E(ELEC)=-23950.164 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=89.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.136 E(kin)=40.099 temperature=2.261 | | Etotal =110.710 grad(E)=0.228 E(BOND)=27.860 E(ANGL)=40.361 | | E(DIHE)=8.218 E(IMPR)=16.093 E(VDW )=23.073 E(ELEC)=62.055 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12886.541 E(kin)=4025.553 temperature=226.975 | | Etotal =-16912.094 grad(E)=23.766 E(BOND)=1561.379 E(ANGL)=1120.196 | | E(DIHE)=2869.582 E(IMPR)=247.804 E(VDW )=1314.147 E(ELEC)=-24138.832 | | E(HARM)=0.000 E(CDIH)=13.690 E(NCS )=0.000 E(NOE )=99.939 | | 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)=-12870.398 E(kin)=3996.818 temperature=225.355 | | Etotal =-16867.217 grad(E)=23.722 E(BOND)=1627.497 E(ANGL)=1116.207 | | E(DIHE)=2863.866 E(IMPR)=244.529 E(VDW )=1300.228 E(ELEC)=-24123.066 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=92.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.482 E(kin)=24.207 temperature=1.365 | | Etotal =24.502 grad(E)=0.136 E(BOND)=28.090 E(ANGL)=17.159 | | E(DIHE)=10.077 E(IMPR)=10.444 E(VDW )=17.429 E(ELEC)=27.509 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12739.871 E(kin)=4014.649 temperature=226.360 | | Etotal =-16754.520 grad(E)=23.925 E(BOND)=1641.883 E(ANGL)=1144.783 | | E(DIHE)=2849.221 E(IMPR)=248.787 E(VDW )=1265.759 E(ELEC)=-24007.798 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=90.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.379 E(kin)=37.766 temperature=2.129 | | Etotal =121.333 grad(E)=0.248 E(BOND)=29.731 E(ANGL)=39.905 | | E(DIHE)=13.642 E(IMPR)=14.768 E(VDW )=32.407 E(ELEC)=97.277 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=6.332 | | 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 748422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12988.188 E(kin)=4026.307 temperature=227.017 | | Etotal =-17014.495 grad(E)=23.473 E(BOND)=1564.470 E(ANGL)=1120.733 | | E(DIHE)=2869.168 E(IMPR)=250.736 E(VDW )=1261.970 E(ELEC)=-24185.208 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=88.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12957.241 E(kin)=4002.350 temperature=225.667 | | Etotal =-16959.592 grad(E)=23.597 E(BOND)=1613.674 E(ANGL)=1111.048 | | E(DIHE)=2868.079 E(IMPR)=245.826 E(VDW )=1272.907 E(ELEC)=-24176.285 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=93.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.646 E(kin)=19.579 temperature=1.104 | | Etotal =32.023 grad(E)=0.124 E(BOND)=23.768 E(ANGL)=19.571 | | E(DIHE)=5.643 E(IMPR)=8.516 E(VDW )=17.497 E(ELEC)=27.437 | | E(HARM)=0.000 E(CDIH)=1.985 E(NCS )=0.000 E(NOE )=5.218 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12794.213 E(kin)=4011.574 temperature=226.187 | | Etotal =-16805.788 grad(E)=23.843 E(BOND)=1634.831 E(ANGL)=1136.349 | | E(DIHE)=2853.936 E(IMPR)=248.047 E(VDW )=1267.546 E(ELEC)=-24049.920 | | E(HARM)=0.000 E(CDIH)=12.252 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 200 steps ----------------------- | E(kin)+E(total)=156.665 E(kin)=34.553 temperature=1.948 | | Etotal =138.502 grad(E)=0.265 E(BOND)=30.877 E(ANGL)=38.775 | | E(DIHE)=14.636 E(IMPR)=13.540 E(VDW )=29.560 E(ELEC)=112.286 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=6.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.01367 -0.00221 -0.02250 ang. mom. [amu A/ps] :-162637.34099-127410.42488-354396.77587 kin. ener. [Kcal/mol] : 0.24816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13447.476 E(kin)=3530.195 temperature=199.045 | | Etotal =-16977.671 grad(E)=23.619 E(BOND)=1542.663 E(ANGL)=1158.510 | | E(DIHE)=2869.168 E(IMPR)=271.590 E(VDW )=1261.970 E(ELEC)=-24185.208 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=88.992 | | 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 750825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13846.077 E(kin)=3563.848 temperature=200.942 | | Etotal =-17409.925 grad(E)=22.734 E(BOND)=1542.886 E(ANGL)=1034.518 | | E(DIHE)=2850.675 E(IMPR)=223.419 E(VDW )=1289.032 E(ELEC)=-24456.743 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=98.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13662.415 E(kin)=3596.647 temperature=202.792 | | Etotal =-17259.061 grad(E)=23.086 E(BOND)=1558.857 E(ANGL)=1065.708 | | E(DIHE)=2860.646 E(IMPR)=229.975 E(VDW )=1227.904 E(ELEC)=-24307.289 | | E(HARM)=0.000 E(CDIH)=13.184 E(NCS )=0.000 E(NOE )=91.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.867 E(kin)=29.568 temperature=1.667 | | Etotal =120.133 grad(E)=0.322 E(BOND)=31.840 E(ANGL)=33.663 | | E(DIHE)=5.567 E(IMPR)=13.687 E(VDW )=30.152 E(ELEC)=74.098 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13930.308 E(kin)=3600.241 temperature=202.994 | | Etotal =-17530.549 grad(E)=22.051 E(BOND)=1530.037 E(ANGL)=1021.395 | | E(DIHE)=2838.338 E(IMPR)=214.817 E(VDW )=1379.062 E(ELEC)=-24621.727 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=89.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13882.150 E(kin)=3557.619 temperature=200.591 | | Etotal =-17439.769 grad(E)=22.699 E(BOND)=1545.870 E(ANGL)=1040.740 | | E(DIHE)=2849.066 E(IMPR)=214.298 E(VDW )=1347.873 E(ELEC)=-24540.925 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=92.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.731 E(kin)=28.195 temperature=1.590 | | Etotal =41.732 grad(E)=0.363 E(BOND)=28.709 E(ANGL)=25.773 | | E(DIHE)=8.006 E(IMPR)=7.078 E(VDW )=18.628 E(ELEC)=38.639 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13772.282 E(kin)=3577.133 temperature=201.691 | | Etotal =-17349.415 grad(E)=22.892 E(BOND)=1552.364 E(ANGL)=1053.224 | | E(DIHE)=2854.856 E(IMPR)=222.136 E(VDW )=1287.889 E(ELEC)=-24424.107 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=92.014 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.559 E(kin)=34.863 temperature=1.966 | | Etotal =127.477 grad(E)=0.394 E(BOND)=31.003 E(ANGL)=32.474 | | E(DIHE)=9.004 E(IMPR)=13.423 E(VDW )=65.009 E(ELEC)=130.913 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=5.557 | | 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 753397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14043.664 E(kin)=3549.484 temperature=200.132 | | Etotal =-17593.149 grad(E)=22.249 E(BOND)=1560.738 E(ANGL)=1021.888 | | E(DIHE)=2844.261 E(IMPR)=214.962 E(VDW )=1448.207 E(ELEC)=-24774.867 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=81.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13986.365 E(kin)=3559.941 temperature=200.722 | | Etotal =-17546.306 grad(E)=22.557 E(BOND)=1538.590 E(ANGL)=1031.462 | | E(DIHE)=2852.050 E(IMPR)=213.098 E(VDW )=1422.258 E(ELEC)=-24702.975 | | E(HARM)=0.000 E(CDIH)=11.348 E(NCS )=0.000 E(NOE )=87.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.665 E(kin)=32.081 temperature=1.809 | | Etotal =48.602 grad(E)=0.357 E(BOND)=34.111 E(ANGL)=28.991 | | E(DIHE)=6.601 E(IMPR)=9.857 E(VDW )=12.512 E(ELEC)=37.742 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=5.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13843.643 E(kin)=3571.402 temperature=201.368 | | Etotal =-17415.045 grad(E)=22.781 E(BOND)=1547.772 E(ANGL)=1045.970 | | E(DIHE)=2853.921 E(IMPR)=219.124 E(VDW )=1332.679 E(ELEC)=-24517.063 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=90.630 | | 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)=155.504 E(kin)=34.914 temperature=1.969 | | Etotal =142.252 grad(E)=0.414 E(BOND)=32.723 E(ANGL)=32.992 | | E(DIHE)=8.386 E(IMPR)=13.064 E(VDW )=82.957 E(ELEC)=170.827 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14093.051 E(kin)=3536.461 temperature=199.398 | | Etotal =-17629.512 grad(E)=22.563 E(BOND)=1528.957 E(ANGL)=1031.289 | | E(DIHE)=2826.852 E(IMPR)=231.912 E(VDW )=1449.710 E(ELEC)=-24791.315 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=85.699 | | 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)=-14071.160 E(kin)=3554.047 temperature=200.390 | | Etotal =-17625.208 grad(E)=22.423 E(BOND)=1524.588 E(ANGL)=1011.654 | | E(DIHE)=2841.649 E(IMPR)=222.949 E(VDW )=1464.614 E(ELEC)=-24788.835 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=86.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.573 E(kin)=29.041 temperature=1.637 | | Etotal =34.802 grad(E)=0.337 E(BOND)=32.309 E(ANGL)=24.942 | | E(DIHE)=6.550 E(IMPR)=7.050 E(VDW )=12.580 E(ELEC)=22.539 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13900.522 E(kin)=3567.063 temperature=201.124 | | Etotal =-17467.586 grad(E)=22.691 E(BOND)=1541.976 E(ANGL)=1037.391 | | E(DIHE)=2850.853 E(IMPR)=220.080 E(VDW )=1365.663 E(ELEC)=-24585.006 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=89.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.176 E(kin)=34.374 temperature=1.938 | | Etotal =154.146 grad(E)=0.425 E(BOND)=34.130 E(ANGL)=34.535 | | E(DIHE)=9.576 E(IMPR)=11.965 E(VDW )=92.004 E(ELEC)=189.373 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=6.149 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00134 -0.00865 0.00169 ang. mom. [amu A/ps] : 22799.20432 63847.30167-144166.76673 kin. ener. [Kcal/mol] : 0.02827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14506.565 E(kin)=3098.593 temperature=174.710 | | Etotal =-17605.158 grad(E)=22.650 E(BOND)=1508.908 E(ANGL)=1066.369 | | E(DIHE)=2826.852 E(IMPR)=241.234 E(VDW )=1449.710 E(ELEC)=-24791.315 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=85.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14952.108 E(kin)=3139.665 temperature=177.025 | | Etotal =-18091.773 grad(E)=21.405 E(BOND)=1448.731 E(ANGL)=937.734 | | E(DIHE)=2822.169 E(IMPR)=194.484 E(VDW )=1461.065 E(ELEC)=-25052.506 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=89.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14756.951 E(kin)=3158.861 temperature=178.108 | | Etotal =-17915.812 grad(E)=21.682 E(BOND)=1463.374 E(ANGL)=954.181 | | E(DIHE)=2836.565 E(IMPR)=202.642 E(VDW )=1429.207 E(ELEC)=-24902.645 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=91.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.546 E(kin)=24.570 temperature=1.385 | | Etotal =122.595 grad(E)=0.300 E(BOND)=36.484 E(ANGL)=24.237 | | E(DIHE)=5.338 E(IMPR)=6.737 E(VDW )=30.527 E(ELEC)=77.151 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=4.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15041.719 E(kin)=3149.983 temperature=177.607 | | Etotal =-18191.703 grad(E)=21.027 E(BOND)=1398.622 E(ANGL)=933.483 | | E(DIHE)=2840.811 E(IMPR)=195.511 E(VDW )=1467.604 E(ELEC)=-25122.536 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=88.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15022.576 E(kin)=3114.646 temperature=175.615 | | Etotal =-18137.221 grad(E)=21.258 E(BOND)=1438.168 E(ANGL)=920.207 | | E(DIHE)=2831.585 E(IMPR)=191.391 E(VDW )=1507.532 E(ELEC)=-25126.671 | | E(HARM)=0.000 E(CDIH)=10.661 E(NCS )=0.000 E(NOE )=89.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.904 E(kin)=27.158 temperature=1.531 | | Etotal =32.291 grad(E)=0.315 E(BOND)=28.185 E(ANGL)=22.354 | | E(DIHE)=5.565 E(IMPR)=7.826 E(VDW )=22.305 E(ELEC)=32.347 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=5.418 | | 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)=-14889.763 E(kin)=3136.753 temperature=176.861 | | Etotal =-18026.517 grad(E)=21.470 E(BOND)=1450.771 E(ANGL)=937.194 | | E(DIHE)=2834.075 E(IMPR)=197.016 E(VDW )=1468.370 E(ELEC)=-25014.658 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=90.714 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.581 E(kin)=34.050 temperature=1.920 | | Etotal =142.449 grad(E)=0.374 E(BOND)=34.951 E(ANGL)=28.847 | | E(DIHE)=5.994 E(IMPR)=9.218 E(VDW )=47.417 E(ELEC)=126.674 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=4.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15065.562 E(kin)=3108.795 temperature=175.285 | | Etotal =-18174.358 grad(E)=20.909 E(BOND)=1433.391 E(ANGL)=918.647 | | E(DIHE)=2833.533 E(IMPR)=191.114 E(VDW )=1428.298 E(ELEC)=-25077.483 | | E(HARM)=0.000 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=86.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15059.428 E(kin)=3105.122 temperature=175.078 | | Etotal =-18164.550 grad(E)=21.181 E(BOND)=1429.543 E(ANGL)=925.528 | | E(DIHE)=2839.892 E(IMPR)=191.072 E(VDW )=1458.947 E(ELEC)=-25107.414 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=89.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.999 E(kin)=22.365 temperature=1.261 | | Etotal =25.107 grad(E)=0.273 E(BOND)=25.220 E(ANGL)=16.945 | | E(DIHE)=4.093 E(IMPR)=6.717 E(VDW )=14.109 E(ELEC)=21.706 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14946.318 E(kin)=3126.210 temperature=176.267 | | Etotal =-18072.528 grad(E)=21.374 E(BOND)=1443.695 E(ANGL)=933.305 | | E(DIHE)=2836.014 E(IMPR)=195.035 E(VDW )=1465.229 E(ELEC)=-25045.577 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=90.245 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.809 E(kin)=34.088 temperature=1.922 | | Etotal =134.059 grad(E)=0.370 E(BOND)=33.564 E(ANGL)=26.090 | | E(DIHE)=6.088 E(IMPR)=8.918 E(VDW )=39.812 E(ELEC)=112.989 | | E(HARM)=0.000 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15064.238 E(kin)=3127.813 temperature=176.357 | | Etotal =-18192.051 grad(E)=20.969 E(BOND)=1426.101 E(ANGL)=913.179 | | E(DIHE)=2841.305 E(IMPR)=203.581 E(VDW )=1454.028 E(ELEC)=-25129.178 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=90.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15061.509 E(kin)=3104.641 temperature=175.051 | | Etotal =-18166.150 grad(E)=21.179 E(BOND)=1427.655 E(ANGL)=923.542 | | E(DIHE)=2846.565 E(IMPR)=194.882 E(VDW )=1448.882 E(ELEC)=-25106.510 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=88.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.151 E(kin)=16.404 temperature=0.925 | | Etotal =16.754 grad(E)=0.166 E(BOND)=25.236 E(ANGL)=13.076 | | E(DIHE)=5.009 E(IMPR)=8.853 E(VDW )=17.979 E(ELEC)=33.823 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14975.116 E(kin)=3120.818 temperature=175.963 | | Etotal =-18095.933 grad(E)=21.325 E(BOND)=1439.685 E(ANGL)=930.865 | | E(DIHE)=2838.652 E(IMPR)=194.997 E(VDW )=1461.142 E(ELEC)=-25060.810 | | E(HARM)=0.000 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=89.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.867 E(kin)=32.031 temperature=1.806 | | Etotal =123.258 grad(E)=0.341 E(BOND)=32.440 E(ANGL)=23.899 | | E(DIHE)=7.412 E(IMPR)=8.902 E(VDW )=36.328 E(ELEC)=102.747 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.00181 0.00421 -0.02995 ang. mom. [amu A/ps] : -72102.19087 -3744.39921 62900.72558 kin. ener. [Kcal/mol] : 0.32625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15470.805 E(kin)=2693.333 temperature=151.860 | | Etotal =-18164.138 grad(E)=21.100 E(BOND)=1416.539 E(ANGL)=943.387 | | E(DIHE)=2841.305 E(IMPR)=210.847 E(VDW )=1454.028 E(ELEC)=-25129.178 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=90.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15984.962 E(kin)=2645.813 temperature=149.180 | | Etotal =-18630.774 grad(E)=19.804 E(BOND)=1346.822 E(ANGL)=837.492 | | E(DIHE)=2832.673 E(IMPR)=175.177 E(VDW )=1511.791 E(ELEC)=-25426.496 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=81.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15799.343 E(kin)=2721.941 temperature=153.473 | | Etotal =-18521.283 grad(E)=19.921 E(BOND)=1348.591 E(ANGL)=846.413 | | E(DIHE)=2839.036 E(IMPR)=180.441 E(VDW )=1496.162 E(ELEC)=-25328.769 | | E(HARM)=0.000 E(CDIH)=8.755 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)=155.437 E(kin)=38.320 temperature=2.161 | | Etotal =127.327 grad(E)=0.377 E(BOND)=22.182 E(ANGL)=28.917 | | E(DIHE)=3.458 E(IMPR)=10.096 E(VDW )=19.089 E(ELEC)=97.042 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16089.444 E(kin)=2728.010 temperature=153.815 | | Etotal =-18817.455 grad(E)=18.808 E(BOND)=1296.863 E(ANGL)=788.216 | | E(DIHE)=2829.262 E(IMPR)=169.778 E(VDW )=1578.464 E(ELEC)=-25578.126 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=88.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16041.300 E(kin)=2673.950 temperature=150.767 | | Etotal =-18715.250 grad(E)=19.473 E(BOND)=1320.468 E(ANGL)=823.962 | | E(DIHE)=2829.246 E(IMPR)=174.413 E(VDW )=1553.633 E(ELEC)=-25512.126 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=86.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.996 E(kin)=25.675 temperature=1.448 | | Etotal =37.085 grad(E)=0.304 E(BOND)=19.104 E(ANGL)=17.529 | | E(DIHE)=4.970 E(IMPR)=6.155 E(VDW )=29.226 E(ELEC)=54.669 | | E(HARM)=0.000 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=3.473 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15920.321 E(kin)=2697.946 temperature=152.120 | | Etotal =-18618.267 grad(E)=19.697 E(BOND)=1334.530 E(ANGL)=835.187 | | E(DIHE)=2834.141 E(IMPR)=177.427 E(VDW )=1524.897 E(ELEC)=-25420.447 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=87.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.645 E(kin)=40.492 temperature=2.283 | | Etotal =134.906 grad(E)=0.409 E(BOND)=25.025 E(ANGL)=26.415 | | E(DIHE)=6.503 E(IMPR)=8.888 E(VDW )=37.882 E(ELEC)=120.863 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16120.967 E(kin)=2666.156 temperature=150.327 | | Etotal =-18787.123 grad(E)=19.389 E(BOND)=1302.102 E(ANGL)=798.290 | | E(DIHE)=2817.385 E(IMPR)=184.392 E(VDW )=1577.752 E(ELEC)=-25567.962 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=93.001 | | 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)=-16130.455 E(kin)=2663.616 temperature=150.184 | | Etotal =-18794.070 grad(E)=19.331 E(BOND)=1311.062 E(ANGL)=810.707 | | E(DIHE)=2824.297 E(IMPR)=175.532 E(VDW )=1593.122 E(ELEC)=-25609.210 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=89.299 | | 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)=14.800 E(kin)=20.975 temperature=1.183 | | Etotal =21.466 grad(E)=0.212 E(BOND)=13.692 E(ANGL)=11.964 | | E(DIHE)=4.806 E(IMPR)=6.402 E(VDW )=20.379 E(ELEC)=22.876 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15990.366 E(kin)=2686.502 temperature=151.474 | | Etotal =-18676.868 grad(E)=19.575 E(BOND)=1326.707 E(ANGL)=827.027 | | E(DIHE)=2830.859 E(IMPR)=176.796 E(VDW )=1547.639 E(ELEC)=-25483.368 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=88.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.205 E(kin)=38.751 temperature=2.185 | | Etotal =138.401 grad(E)=0.395 E(BOND)=24.543 E(ANGL)=25.417 | | E(DIHE)=7.578 E(IMPR)=8.193 E(VDW )=46.146 E(ELEC)=133.533 | | E(HARM)=0.000 E(CDIH)=2.459 E(NCS )=0.000 E(NOE )=5.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16113.428 E(kin)=2656.995 temperature=149.811 | | Etotal =-18770.424 grad(E)=19.435 E(BOND)=1315.489 E(ANGL)=845.442 | | E(DIHE)=2811.302 E(IMPR)=173.306 E(VDW )=1567.155 E(ELEC)=-25589.307 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=95.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16105.954 E(kin)=2659.575 temperature=149.956 | | Etotal =-18765.529 grad(E)=19.361 E(BOND)=1309.683 E(ANGL)=821.285 | | E(DIHE)=2823.602 E(IMPR)=180.931 E(VDW )=1541.065 E(ELEC)=-25541.705 | | E(HARM)=0.000 E(CDIH)=9.409 E(NCS )=0.000 E(NOE )=90.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.530 E(kin)=18.769 temperature=1.058 | | Etotal =20.008 grad(E)=0.148 E(BOND)=19.213 E(ANGL)=14.551 | | E(DIHE)=6.511 E(IMPR)=5.806 E(VDW )=17.715 E(ELEC)=27.071 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=3.603 | | 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)=-16019.263 E(kin)=2679.771 temperature=151.095 | | Etotal =-18699.033 grad(E)=19.522 E(BOND)=1322.451 E(ANGL)=825.592 | | E(DIHE)=2829.045 E(IMPR)=177.829 E(VDW )=1545.996 E(ELEC)=-25497.953 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=88.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.318 E(kin)=36.745 temperature=2.072 | | Etotal =126.254 grad(E)=0.362 E(BOND)=24.463 E(ANGL)=23.316 | | E(DIHE)=7.972 E(IMPR)=7.872 E(VDW )=41.033 E(ELEC)=119.141 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=4.790 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00233 -0.00420 -0.01158 ang. mom. [amu A/ps] : -16731.81392-282146.06344 22448.74522 kin. ener. [Kcal/mol] : 0.05587 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16537.051 E(kin)=2197.306 temperature=123.892 | | Etotal =-18734.357 grad(E)=19.631 E(BOND)=1315.489 E(ANGL)=875.996 | | E(DIHE)=2811.302 E(IMPR)=178.818 E(VDW )=1567.155 E(ELEC)=-25589.307 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=95.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17007.623 E(kin)=2243.373 temperature=126.489 | | Etotal =-19250.996 grad(E)=17.991 E(BOND)=1224.647 E(ANGL)=715.439 | | E(DIHE)=2821.655 E(IMPR)=166.873 E(VDW )=1574.683 E(ELEC)=-25853.992 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=91.629 | | 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)=-16828.465 E(kin)=2275.047 temperature=128.275 | | Etotal =-19103.512 grad(E)=18.315 E(BOND)=1236.964 E(ANGL)=749.970 | | E(DIHE)=2821.179 E(IMPR)=171.721 E(VDW )=1527.147 E(ELEC)=-25708.393 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=89.329 | | 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)=149.162 E(kin)=34.154 temperature=1.926 | | Etotal =127.968 grad(E)=0.380 E(BOND)=23.488 E(ANGL)=32.031 | | E(DIHE)=3.933 E(IMPR)=6.564 E(VDW )=23.481 E(ELEC)=85.513 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17105.219 E(kin)=2238.524 temperature=126.216 | | Etotal =-19343.744 grad(E)=17.558 E(BOND)=1225.271 E(ANGL)=697.092 | | E(DIHE)=2822.982 E(IMPR)=158.338 E(VDW )=1660.001 E(ELEC)=-26000.678 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=85.268 | | 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)=-17064.088 E(kin)=2228.292 temperature=125.639 | | Etotal =-19292.380 grad(E)=17.844 E(BOND)=1213.916 E(ANGL)=713.139 | | E(DIHE)=2820.833 E(IMPR)=160.098 E(VDW )=1630.300 E(ELEC)=-25925.078 | | E(HARM)=0.000 E(CDIH)=9.922 E(NCS )=0.000 E(NOE )=84.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.889 E(kin)=15.326 temperature=0.864 | | Etotal =24.275 grad(E)=0.149 E(BOND)=21.667 E(ANGL)=11.999 | | E(DIHE)=2.903 E(IMPR)=6.561 E(VDW )=25.027 E(ELEC)=44.735 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16946.277 E(kin)=2251.669 temperature=126.957 | | Etotal =-19197.946 grad(E)=18.079 E(BOND)=1225.440 E(ANGL)=731.555 | | E(DIHE)=2821.006 E(IMPR)=165.909 E(VDW )=1578.724 E(ELEC)=-25816.736 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=86.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.883 E(kin)=35.315 temperature=1.991 | | Etotal =131.911 grad(E)=0.372 E(BOND)=25.365 E(ANGL)=30.399 | | E(DIHE)=3.461 E(IMPR)=8.766 E(VDW )=57.000 E(ELEC)=128.043 | | E(HARM)=0.000 E(CDIH)=2.106 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 | ------------------------------------------------------------------------------- NBONDS: found 769221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17119.686 E(kin)=2210.834 temperature=124.655 | | Etotal =-19330.519 grad(E)=17.784 E(BOND)=1179.727 E(ANGL)=728.851 | | E(DIHE)=2820.454 E(IMPR)=153.137 E(VDW )=1658.786 E(ELEC)=-25971.527 | | E(HARM)=0.000 E(CDIH)=8.132 E(NCS )=0.000 E(NOE )=91.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17121.882 E(kin)=2218.302 temperature=125.076 | | Etotal =-19340.184 grad(E)=17.710 E(BOND)=1211.119 E(ANGL)=699.503 | | E(DIHE)=2824.179 E(IMPR)=158.725 E(VDW )=1648.481 E(ELEC)=-25980.991 | | E(HARM)=0.000 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=89.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.536 E(kin)=13.399 temperature=0.755 | | Etotal =14.223 grad(E)=0.124 E(BOND)=18.460 E(ANGL)=15.916 | | E(DIHE)=3.722 E(IMPR)=6.628 E(VDW )=20.663 E(ELEC)=27.226 | | E(HARM)=0.000 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=3.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17004.812 E(kin)=2240.547 temperature=126.330 | | Etotal =-19245.359 grad(E)=17.956 E(BOND)=1220.666 E(ANGL)=720.871 | | E(DIHE)=2822.063 E(IMPR)=163.515 E(VDW )=1601.976 E(ELEC)=-25871.487 | | E(HARM)=0.000 E(CDIH)=9.337 E(NCS )=0.000 E(NOE )=87.701 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.968 E(kin)=33.745 temperature=1.903 | | Etotal =127.136 grad(E)=0.358 E(BOND)=24.250 E(ANGL)=30.476 | | E(DIHE)=3.853 E(IMPR)=8.794 E(VDW )=58.221 E(ELEC)=131.044 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=4.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17110.947 E(kin)=2190.940 temperature=123.533 | | Etotal =-19301.886 grad(E)=18.007 E(BOND)=1196.878 E(ANGL)=747.842 | | E(DIHE)=2824.283 E(IMPR)=159.867 E(VDW )=1631.890 E(ELEC)=-25958.666 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=88.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17115.248 E(kin)=2216.009 temperature=124.946 | | Etotal =-19331.257 grad(E)=17.731 E(BOND)=1214.431 E(ANGL)=715.302 | | E(DIHE)=2823.460 E(IMPR)=152.894 E(VDW )=1631.883 E(ELEC)=-25967.208 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=89.566 | | 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)=4.839 E(kin)=16.756 temperature=0.945 | | Etotal =17.296 grad(E)=0.206 E(BOND)=20.134 E(ANGL)=12.939 | | E(DIHE)=3.663 E(IMPR)=5.753 E(VDW )=28.016 E(ELEC)=23.847 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17032.421 E(kin)=2234.412 temperature=125.984 | | Etotal =-19266.833 grad(E)=17.900 E(BOND)=1219.107 E(ANGL)=719.479 | | E(DIHE)=2822.413 E(IMPR)=160.860 E(VDW )=1609.453 E(ELEC)=-25895.418 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=88.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.677 E(kin)=32.204 temperature=1.816 | | Etotal =116.537 grad(E)=0.341 E(BOND)=23.446 E(ANGL)=27.281 | | E(DIHE)=3.854 E(IMPR)=9.350 E(VDW )=53.909 E(ELEC)=121.407 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=4.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00241 0.01223 -0.01228 ang. mom. [amu A/ps] :-139314.40477 -34895.25463 27248.14612 kin. ener. [Kcal/mol] : 0.10890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17494.419 E(kin)=1783.883 temperature=100.582 | | Etotal =-19278.302 grad(E)=18.124 E(BOND)=1196.878 E(ANGL)=771.426 | | E(DIHE)=2824.283 E(IMPR)=159.867 E(VDW )=1631.890 E(ELEC)=-25958.666 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=88.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18018.468 E(kin)=1792.057 temperature=101.042 | | Etotal =-19810.525 grad(E)=16.355 E(BOND)=1124.039 E(ANGL)=663.875 | | E(DIHE)=2805.463 E(IMPR)=140.438 E(VDW )=1679.125 E(ELEC)=-26319.792 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=87.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17820.452 E(kin)=1837.400 temperature=103.599 | | Etotal =-19657.852 grad(E)=16.688 E(BOND)=1135.991 E(ANGL)=667.567 | | E(DIHE)=2818.056 E(IMPR)=145.666 E(VDW )=1621.658 E(ELEC)=-26143.193 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=87.894 | | 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)=160.488 E(kin)=33.573 temperature=1.893 | | Etotal =134.720 grad(E)=0.413 E(BOND)=21.083 E(ANGL)=26.674 | | E(DIHE)=7.703 E(IMPR)=5.513 E(VDW )=39.412 E(ELEC)=110.910 | | E(HARM)=0.000 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=3.413 | | 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 772836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18074.324 E(kin)=1779.013 temperature=100.307 | | Etotal =-19853.337 grad(E)=16.031 E(BOND)=1124.129 E(ANGL)=624.647 | | E(DIHE)=2813.793 E(IMPR)=142.012 E(VDW )=1778.591 E(ELEC)=-26428.786 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=84.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18063.238 E(kin)=1779.556 temperature=100.338 | | Etotal =-19842.794 grad(E)=16.153 E(BOND)=1115.213 E(ANGL)=626.769 | | E(DIHE)=2815.020 E(IMPR)=138.571 E(VDW )=1730.121 E(ELEC)=-26365.956 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=88.941 | | 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)=15.379 E(kin)=14.273 temperature=0.805 | | Etotal =15.369 grad(E)=0.152 E(BOND)=19.760 E(ANGL)=14.955 | | E(DIHE)=4.061 E(IMPR)=7.122 E(VDW )=29.475 E(ELEC)=32.629 | | E(HARM)=0.000 E(CDIH)=1.720 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17941.845 E(kin)=1808.478 temperature=101.968 | | Etotal =-19750.323 grad(E)=16.420 E(BOND)=1125.602 E(ANGL)=647.168 | | E(DIHE)=2816.538 E(IMPR)=142.118 E(VDW )=1675.890 E(ELEC)=-26254.575 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=88.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.531 E(kin)=38.755 temperature=2.185 | | Etotal =133.205 grad(E)=0.410 E(BOND)=22.922 E(ANGL)=29.727 | | E(DIHE)=6.342 E(IMPR)=7.290 E(VDW )=64.437 E(ELEC)=138.162 | | E(HARM)=0.000 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18105.692 E(kin)=1789.218 temperature=100.882 | | Etotal =-19894.910 grad(E)=16.015 E(BOND)=1106.793 E(ANGL)=610.790 | | E(DIHE)=2815.290 E(IMPR)=140.015 E(VDW )=1732.820 E(ELEC)=-26398.947 | | E(HARM)=0.000 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=90.682 | | 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)=-18087.270 E(kin)=1777.839 temperature=100.241 | | Etotal =-19865.109 grad(E)=16.125 E(BOND)=1117.198 E(ANGL)=621.240 | | E(DIHE)=2816.876 E(IMPR)=139.429 E(VDW )=1778.613 E(ELEC)=-26430.789 | | E(HARM)=0.000 E(CDIH)=8.456 E(NCS )=0.000 E(NOE )=83.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.893 E(kin)=12.855 temperature=0.725 | | Etotal =15.872 grad(E)=0.150 E(BOND)=16.725 E(ANGL)=12.050 | | E(DIHE)=2.593 E(IMPR)=5.527 E(VDW )=26.137 E(ELEC)=27.945 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17990.320 E(kin)=1798.265 temperature=101.393 | | Etotal =-19788.585 grad(E)=16.322 E(BOND)=1122.801 E(ANGL)=638.525 | | E(DIHE)=2816.651 E(IMPR)=141.222 E(VDW )=1710.131 E(ELEC)=-26313.313 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=86.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.363 E(kin)=35.567 temperature=2.005 | | Etotal =121.824 grad(E)=0.373 E(BOND)=21.429 E(ANGL)=28.052 | | E(DIHE)=5.393 E(IMPR)=6.872 E(VDW )=73.080 E(ELEC)=141.019 | | E(HARM)=0.000 E(CDIH)=1.382 E(NCS )=0.000 E(NOE )=4.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18108.419 E(kin)=1784.131 temperature=100.596 | | Etotal =-19892.550 grad(E)=16.177 E(BOND)=1108.966 E(ANGL)=637.981 | | E(DIHE)=2818.836 E(IMPR)=145.407 E(VDW )=1776.840 E(ELEC)=-26475.707 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=88.026 | | 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)=-18114.899 E(kin)=1774.277 temperature=100.040 | | Etotal =-19889.176 grad(E)=16.058 E(BOND)=1112.163 E(ANGL)=622.669 | | E(DIHE)=2819.135 E(IMPR)=139.475 E(VDW )=1753.185 E(ELEC)=-26431.250 | | E(HARM)=0.000 E(CDIH)=8.022 E(NCS )=0.000 E(NOE )=87.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.774 E(kin)=13.658 temperature=0.770 | | Etotal =14.577 grad(E)=0.125 E(BOND)=18.445 E(ANGL)=11.016 | | E(DIHE)=3.635 E(IMPR)=4.382 E(VDW )=16.289 E(ELEC)=24.873 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=3.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18021.465 E(kin)=1792.268 temperature=101.054 | | Etotal =-19813.733 grad(E)=16.256 E(BOND)=1120.141 E(ANGL)=634.561 | | E(DIHE)=2817.272 E(IMPR)=140.785 E(VDW )=1720.894 E(ELEC)=-26342.797 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=87.031 | | 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)=142.604 E(kin)=33.215 temperature=1.873 | | Etotal =114.373 grad(E)=0.348 E(BOND)=21.229 E(ANGL)=25.840 | | E(DIHE)=5.126 E(IMPR)=6.386 E(VDW )=66.479 E(ELEC)=132.957 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.01224 -0.01770 0.02393 ang. mom. [amu A/ps] : 102738.77425 -45701.28956 5080.13392 kin. ener. [Kcal/mol] : 0.36826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18566.158 E(kin)=1326.392 temperature=74.787 | | Etotal =-19892.550 grad(E)=16.177 E(BOND)=1108.966 E(ANGL)=637.981 | | E(DIHE)=2818.836 E(IMPR)=145.407 E(VDW )=1776.840 E(ELEC)=-26475.707 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=88.026 | | 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 776238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19028.158 E(kin)=1336.761 temperature=75.371 | | Etotal =-20364.919 grad(E)=14.174 E(BOND)=1034.348 E(ANGL)=519.215 | | E(DIHE)=2813.257 E(IMPR)=117.771 E(VDW )=1782.210 E(ELEC)=-26725.573 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=87.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18851.010 E(kin)=1386.288 temperature=78.164 | | Etotal =-20237.298 grad(E)=14.476 E(BOND)=1030.288 E(ANGL)=548.616 | | E(DIHE)=2820.576 E(IMPR)=123.282 E(VDW )=1751.887 E(ELEC)=-26602.787 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=83.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.831 E(kin)=30.269 temperature=1.707 | | Etotal =125.207 grad(E)=0.472 E(BOND)=27.146 E(ANGL)=24.388 | | E(DIHE)=3.313 E(IMPR)=4.787 E(VDW )=17.290 E(ELEC)=82.443 | | E(HARM)=0.000 E(CDIH)=0.754 E(NCS )=0.000 E(NOE )=4.013 | | 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 776105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19076.963 E(kin)=1326.917 temperature=74.816 | | Etotal =-20403.879 grad(E)=13.939 E(BOND)=1024.071 E(ANGL)=516.156 | | E(DIHE)=2816.270 E(IMPR)=118.380 E(VDW )=1796.548 E(ELEC)=-26769.316 | | E(HARM)=0.000 E(CDIH)=6.861 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)=-19057.702 E(kin)=1335.672 temperature=75.310 | | Etotal =-20393.373 grad(E)=13.955 E(BOND)=1007.797 E(ANGL)=523.506 | | E(DIHE)=2813.784 E(IMPR)=118.535 E(VDW )=1812.073 E(ELEC)=-26761.212 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=84.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.581 E(kin)=10.903 temperature=0.615 | | Etotal =15.172 grad(E)=0.183 E(BOND)=22.535 E(ANGL)=9.392 | | E(DIHE)=2.516 E(IMPR)=4.306 E(VDW )=13.450 E(ELEC)=25.640 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18954.356 E(kin)=1360.980 temperature=76.737 | | Etotal =-20315.336 grad(E)=14.215 E(BOND)=1019.042 E(ANGL)=536.061 | | E(DIHE)=2817.180 E(IMPR)=120.909 E(VDW )=1781.980 E(ELEC)=-26681.999 | | E(HARM)=0.000 E(CDIH)=7.276 E(NCS )=0.000 E(NOE )=84.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.263 E(kin)=34.030 temperature=1.919 | | Etotal =118.504 grad(E)=0.443 E(BOND)=27.365 E(ANGL)=22.341 | | E(DIHE)=4.493 E(IMPR)=5.134 E(VDW )=33.845 E(ELEC)=100.009 | | E(HARM)=0.000 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=3.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19092.410 E(kin)=1340.804 temperature=75.599 | | Etotal =-20433.214 grad(E)=13.849 E(BOND)=1034.150 E(ANGL)=521.141 | | E(DIHE)=2812.805 E(IMPR)=112.229 E(VDW )=1819.246 E(ELEC)=-26826.294 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=84.542 | | 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)=-19080.093 E(kin)=1332.367 temperature=75.124 | | Etotal =-20412.460 grad(E)=13.892 E(BOND)=1004.121 E(ANGL)=523.445 | | E(DIHE)=2814.508 E(IMPR)=114.290 E(VDW )=1805.044 E(ELEC)=-26767.125 | | E(HARM)=0.000 E(CDIH)=7.624 E(NCS )=0.000 E(NOE )=85.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.336 E(kin)=8.661 temperature=0.488 | | Etotal =11.063 grad(E)=0.074 E(BOND)=23.208 E(ANGL)=6.261 | | E(DIHE)=3.307 E(IMPR)=3.090 E(VDW )=9.140 E(ELEC)=26.116 | | E(HARM)=0.000 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=3.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18996.268 E(kin)=1351.442 temperature=76.199 | | Etotal =-20347.711 grad(E)=14.108 E(BOND)=1014.069 E(ANGL)=531.856 | | E(DIHE)=2816.289 E(IMPR)=118.702 E(VDW )=1789.668 E(ELEC)=-26710.375 | | E(HARM)=0.000 E(CDIH)=7.392 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.374 E(kin)=31.288 temperature=1.764 | | Etotal =107.234 grad(E)=0.395 E(BOND)=26.986 E(ANGL)=19.524 | | E(DIHE)=4.323 E(IMPR)=5.522 E(VDW )=30.162 E(ELEC)=92.225 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19081.038 E(kin)=1318.143 temperature=74.322 | | Etotal =-20399.180 grad(E)=14.088 E(BOND)=1053.887 E(ANGL)=532.064 | | E(DIHE)=2813.464 E(IMPR)=118.410 E(VDW )=1900.207 E(ELEC)=-26910.727 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=87.091 | | 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)=-19087.909 E(kin)=1328.572 temperature=74.910 | | Etotal =-20416.481 grad(E)=13.880 E(BOND)=1006.997 E(ANGL)=530.187 | | E(DIHE)=2816.253 E(IMPR)=116.776 E(VDW )=1838.819 E(ELEC)=-26817.683 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=84.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.465 E(kin)=7.340 temperature=0.414 | | Etotal =7.875 grad(E)=0.097 E(BOND)=22.092 E(ANGL)=8.017 | | E(DIHE)=2.511 E(IMPR)=4.001 E(VDW )=26.291 E(ELEC)=35.485 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19019.179 E(kin)=1345.725 temperature=75.877 | | Etotal =-20364.903 grad(E)=14.051 E(BOND)=1012.301 E(ANGL)=531.438 | | E(DIHE)=2816.280 E(IMPR)=118.221 E(VDW )=1801.956 E(ELEC)=-26737.202 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=84.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.143 E(kin)=29.082 temperature=1.640 | | Etotal =97.605 grad(E)=0.359 E(BOND)=26.030 E(ANGL)=17.392 | | E(DIHE)=3.949 E(IMPR)=5.251 E(VDW )=36.167 E(ELEC)=94.090 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=3.282 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : -0.01187 0.00074 -0.02488 ang. mom. [amu A/ps] : 33272.04132 -67627.03317 -2866.43967 kin. ener. [Kcal/mol] : 0.27036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19537.265 E(kin)=861.916 temperature=48.598 | | Etotal =-20399.180 grad(E)=14.088 E(BOND)=1053.887 E(ANGL)=532.064 | | E(DIHE)=2813.464 E(IMPR)=118.410 E(VDW )=1900.207 E(ELEC)=-26910.727 | | E(HARM)=0.000 E(CDIH)=6.423 E(NCS )=0.000 E(NOE )=87.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19984.245 E(kin)=911.940 temperature=51.418 | | Etotal =-20896.185 grad(E)=11.554 E(BOND)=922.362 E(ANGL)=429.242 | | E(DIHE)=2808.554 E(IMPR)=92.106 E(VDW )=1886.171 E(ELEC)=-27124.570 | | E(HARM)=0.000 E(CDIH)=6.624 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19815.674 E(kin)=941.981 temperature=53.112 | | Etotal =-20757.655 grad(E)=11.957 E(BOND)=926.875 E(ANGL)=452.970 | | E(DIHE)=2808.735 E(IMPR)=98.894 E(VDW )=1860.116 E(ELEC)=-26994.201 | | E(HARM)=0.000 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=82.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.464 E(kin)=32.233 temperature=1.817 | | Etotal =116.375 grad(E)=0.589 E(BOND)=29.460 E(ANGL)=22.413 | | E(DIHE)=3.946 E(IMPR)=6.258 E(VDW )=19.231 E(ELEC)=76.989 | | E(HARM)=0.000 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20036.948 E(kin)=889.557 temperature=50.156 | | Etotal =-20926.504 grad(E)=11.078 E(BOND)=927.806 E(ANGL)=396.198 | | E(DIHE)=2809.079 E(IMPR)=90.796 E(VDW )=1977.495 E(ELEC)=-27220.733 | | E(HARM)=0.000 E(CDIH)=9.537 E(NCS )=0.000 E(NOE )=83.319 | | 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)=-20018.192 E(kin)=892.349 temperature=50.314 | | Etotal =-20910.541 grad(E)=11.342 E(BOND)=907.722 E(ANGL)=422.264 | | E(DIHE)=2810.433 E(IMPR)=90.658 E(VDW )=1922.839 E(ELEC)=-27154.752 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=83.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.395 E(kin)=14.367 temperature=0.810 | | Etotal =18.325 grad(E)=0.307 E(BOND)=24.030 E(ANGL)=12.511 | | E(DIHE)=2.436 E(IMPR)=2.196 E(VDW )=29.483 E(ELEC)=44.495 | | E(HARM)=0.000 E(CDIH)=1.007 E(NCS )=0.000 E(NOE )=1.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19916.933 E(kin)=917.165 temperature=51.713 | | Etotal =-20834.098 grad(E)=11.650 E(BOND)=917.299 E(ANGL)=437.617 | | E(DIHE)=2809.584 E(IMPR)=94.776 E(VDW )=1891.478 E(ELEC)=-27074.477 | | E(HARM)=0.000 E(CDIH)=7.078 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 100 steps ----------------------- | E(kin)+E(total)=140.681 E(kin)=35.192 temperature=1.984 | | Etotal =113.062 grad(E)=0.561 E(BOND)=28.537 E(ANGL)=23.773 | | E(DIHE)=3.387 E(IMPR)=6.241 E(VDW )=40.038 E(ELEC)=101.969 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=2.042 | | 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 780309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20044.034 E(kin)=893.422 temperature=50.374 | | Etotal =-20937.456 grad(E)=11.166 E(BOND)=933.218 E(ANGL)=412.359 | | E(DIHE)=2806.056 E(IMPR)=93.281 E(VDW )=1907.119 E(ELEC)=-27183.145 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=87.309 | | 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)=-20045.984 E(kin)=887.880 temperature=50.062 | | Etotal =-20933.863 grad(E)=11.261 E(BOND)=910.127 E(ANGL)=421.170 | | E(DIHE)=2807.122 E(IMPR)=90.979 E(VDW )=1952.659 E(ELEC)=-27207.126 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=84.523 | | 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)=5.195 E(kin)=10.180 temperature=0.574 | | Etotal =10.938 grad(E)=0.208 E(BOND)=23.172 E(ANGL)=9.263 | | E(DIHE)=1.653 E(IMPR)=2.812 E(VDW )=17.170 E(ELEC)=21.988 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19959.950 E(kin)=907.403 temperature=51.163 | | Etotal =-20867.353 grad(E)=11.520 E(BOND)=914.908 E(ANGL)=432.135 | | E(DIHE)=2808.763 E(IMPR)=93.510 E(VDW )=1911.872 E(ELEC)=-27118.693 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=83.206 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.016 E(kin)=32.416 temperature=1.828 | | Etotal =103.797 grad(E)=0.508 E(BOND)=27.080 E(ANGL)=21.575 | | E(DIHE)=3.147 E(IMPR)=5.640 E(VDW )=44.708 E(ELEC)=104.896 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20018.364 E(kin)=878.118 temperature=49.511 | | Etotal =-20896.482 grad(E)=11.590 E(BOND)=933.047 E(ANGL)=442.880 | | E(DIHE)=2803.725 E(IMPR)=102.845 E(VDW )=1850.911 E(ELEC)=-27120.990 | | E(HARM)=0.000 E(CDIH)=6.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20031.914 E(kin)=883.709 temperature=49.827 | | Etotal =-20915.623 grad(E)=11.317 E(BOND)=907.312 E(ANGL)=427.146 | | E(DIHE)=2805.650 E(IMPR)=94.724 E(VDW )=1878.100 E(ELEC)=-27116.989 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=81.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.788 E(kin)=7.030 temperature=0.396 | | Etotal =10.644 grad(E)=0.158 E(BOND)=22.548 E(ANGL)=6.896 | | E(DIHE)=3.320 E(IMPR)=3.436 E(VDW )=16.273 E(ELEC)=27.288 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19977.941 E(kin)=901.480 temperature=50.829 | | Etotal =-20879.420 grad(E)=11.469 E(BOND)=913.009 E(ANGL)=430.887 | | E(DIHE)=2807.985 E(IMPR)=93.814 E(VDW )=1903.429 E(ELEC)=-27118.267 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=82.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.894 E(kin)=30.095 temperature=1.697 | | Etotal =92.442 grad(E)=0.456 E(BOND)=26.228 E(ANGL)=19.122 | | E(DIHE)=3.464 E(IMPR)=5.204 E(VDW )=42.180 E(ELEC)=91.864 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00787 0.00787 -0.00478 ang. mom. [amu A/ps] : -28399.10276 -63956.67887 -73002.99243 kin. ener. [Kcal/mol] : 0.05217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20453.334 E(kin)=443.148 temperature=24.986 | | Etotal =-20896.482 grad(E)=11.590 E(BOND)=933.047 E(ANGL)=442.880 | | E(DIHE)=2803.725 E(IMPR)=102.845 E(VDW )=1850.911 E(ELEC)=-27120.990 | | E(HARM)=0.000 E(CDIH)=6.331 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 | ------------------------------------------------------------------------------- NBONDS: found 782490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20922.549 E(kin)=459.000 temperature=25.880 | | Etotal =-21381.550 grad(E)=7.997 E(BOND)=826.973 E(ANGL)=330.916 | | E(DIHE)=2807.053 E(IMPR)=70.337 E(VDW )=1927.377 E(ELEC)=-27434.549 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=83.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20757.216 E(kin)=500.398 temperature=28.214 | | Etotal =-21257.614 grad(E)=8.710 E(BOND)=818.862 E(ANGL)=350.881 | | E(DIHE)=2804.730 E(IMPR)=77.634 E(VDW )=1861.092 E(ELEC)=-27258.420 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=81.337 | | 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)=143.363 E(kin)=34.523 temperature=1.947 | | Etotal =116.022 grad(E)=0.743 E(BOND)=23.286 E(ANGL)=22.639 | | E(DIHE)=2.268 E(IMPR)=6.171 E(VDW )=32.814 E(ELEC)=103.755 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20988.798 E(kin)=448.925 temperature=25.312 | | Etotal =-21437.723 grad(E)=7.570 E(BOND)=819.039 E(ANGL)=308.045 | | E(DIHE)=2803.101 E(IMPR)=70.614 E(VDW )=2015.947 E(ELEC)=-27542.347 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=81.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20965.459 E(kin)=451.118 temperature=25.436 | | Etotal =-21416.578 grad(E)=7.855 E(BOND)=803.535 E(ANGL)=326.649 | | E(DIHE)=2805.628 E(IMPR)=69.149 E(VDW )=1990.697 E(ELEC)=-27499.279 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=81.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.245 E(kin)=9.941 temperature=0.561 | | Etotal =17.080 grad(E)=0.302 E(BOND)=16.132 E(ANGL)=8.397 | | E(DIHE)=1.555 E(IMPR)=1.803 E(VDW )=24.314 E(ELEC)=35.362 | | E(HARM)=0.000 E(CDIH)=0.472 E(NCS )=0.000 E(NOE )=1.396 | | 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)=-20861.338 E(kin)=475.758 temperature=26.825 | | Etotal =-21337.096 grad(E)=8.283 E(BOND)=811.198 E(ANGL)=338.765 | | E(DIHE)=2805.179 E(IMPR)=73.392 E(VDW )=1925.894 E(ELEC)=-27378.849 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=81.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.891 E(kin)=35.390 temperature=1.995 | | Etotal =114.864 grad(E)=0.710 E(BOND)=21.447 E(ANGL)=20.936 | | E(DIHE)=1.995 E(IMPR)=6.218 E(VDW )=70.946 E(ELEC)=143.217 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.950 | | 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 784177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20988.772 E(kin)=449.509 temperature=25.345 | | Etotal =-21438.282 grad(E)=7.665 E(BOND)=811.498 E(ANGL)=317.151 | | E(DIHE)=2800.686 E(IMPR)=71.254 E(VDW )=1984.575 E(ELEC)=-27510.208 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=81.646 | | 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)=-20989.813 E(kin)=443.570 temperature=25.010 | | Etotal =-21433.383 grad(E)=7.756 E(BOND)=801.089 E(ANGL)=322.013 | | E(DIHE)=2802.017 E(IMPR)=70.762 E(VDW )=2002.185 E(ELEC)=-27517.840 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=80.992 | | 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)=1.516 E(kin)=6.831 temperature=0.385 | | Etotal =6.890 grad(E)=0.181 E(BOND)=14.504 E(ANGL)=5.296 | | E(DIHE)=1.772 E(IMPR)=1.808 E(VDW )=10.276 E(ELEC)=17.147 | | E(HARM)=0.000 E(CDIH)=0.503 E(NCS )=0.000 E(NOE )=1.533 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20904.163 E(kin)=465.029 temperature=26.220 | | Etotal =-21369.191 grad(E)=8.107 E(BOND)=807.829 E(ANGL)=333.181 | | E(DIHE)=2804.125 E(IMPR)=72.515 E(VDW )=1951.325 E(ELEC)=-27425.180 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=81.168 | | 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)=133.635 E(kin)=32.875 temperature=1.854 | | Etotal =104.269 grad(E)=0.639 E(BOND)=19.987 E(ANGL)=19.077 | | E(DIHE)=2.434 E(IMPR)=5.330 E(VDW )=68.441 E(ELEC)=134.406 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.826 | | 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 784859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20956.773 E(kin)=426.859 temperature=24.068 | | Etotal =-21383.632 grad(E)=8.158 E(BOND)=829.440 E(ANGL)=335.892 | | E(DIHE)=2804.143 E(IMPR)=73.475 E(VDW )=1964.757 E(ELEC)=-27478.316 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=80.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20978.302 E(kin)=439.155 temperature=24.761 | | Etotal =-21417.457 grad(E)=7.809 E(BOND)=801.397 E(ANGL)=329.331 | | E(DIHE)=2801.789 E(IMPR)=72.754 E(VDW )=1949.034 E(ELEC)=-27459.341 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=82.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.102 E(kin)=5.761 temperature=0.325 | | Etotal =12.074 grad(E)=0.146 E(BOND)=14.516 E(ANGL)=5.066 | | E(DIHE)=2.300 E(IMPR)=1.143 E(VDW )=15.717 E(ELEC)=23.672 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20922.697 E(kin)=458.560 temperature=25.855 | | Etotal =-21381.258 grad(E)=8.033 E(BOND)=806.221 E(ANGL)=332.219 | | E(DIHE)=2803.541 E(IMPR)=72.575 E(VDW )=1950.752 E(ELEC)=-27433.720 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=81.382 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.170 E(kin)=30.731 temperature=1.733 | | Etotal =92.883 grad(E)=0.573 E(BOND)=18.975 E(ANGL)=16.797 | | E(DIHE)=2.605 E(IMPR)=4.652 E(VDW )=59.798 E(ELEC)=117.931 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10279 -37.04248 -17.21192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21383.632 grad(E)=8.158 E(BOND)=829.440 E(ANGL)=335.892 | | E(DIHE)=2804.143 E(IMPR)=73.475 E(VDW )=1964.757 E(ELEC)=-27478.316 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=80.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.668 grad(E)=7.916 E(BOND)=825.535 E(ANGL)=332.607 | | E(DIHE)=2804.099 E(IMPR)=72.724 E(VDW )=1964.594 E(ELEC)=-27478.152 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=80.846 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21453.038 grad(E)=5.881 E(BOND)=794.448 E(ANGL)=308.130 | | E(DIHE)=2803.743 E(IMPR)=67.609 E(VDW )=1963.207 E(ELEC)=-27476.672 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=80.764 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21520.342 grad(E)=4.528 E(BOND)=747.689 E(ANGL)=287.355 | | E(DIHE)=2803.196 E(IMPR)=68.254 E(VDW )=1960.269 E(ELEC)=-27472.800 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=80.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.661 grad(E)=7.081 E(BOND)=720.730 E(ANGL)=281.458 | | E(DIHE)=2803.333 E(IMPR)=82.014 E(VDW )=1957.491 E(ELEC)=-27469.169 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=80.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21547.258 grad(E)=4.220 E(BOND)=728.132 E(ANGL)=282.873 | | E(DIHE)=2803.247 E(IMPR)=64.988 E(VDW )=1958.439 E(ELEC)=-27470.480 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=80.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21579.138 grad(E)=2.411 E(BOND)=711.107 E(ANGL)=273.806 | | E(DIHE)=2803.283 E(IMPR)=59.104 E(VDW )=1956.229 E(ELEC)=-27468.108 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=80.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21584.010 grad(E)=2.922 E(BOND)=707.155 E(ANGL)=270.961 | | E(DIHE)=2803.375 E(IMPR)=60.738 E(VDW )=1955.096 E(ELEC)=-27466.760 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=80.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21596.791 grad(E)=3.566 E(BOND)=701.232 E(ANGL)=266.706 | | E(DIHE)=2803.026 E(IMPR)=61.228 E(VDW )=1952.178 E(ELEC)=-27466.124 | | E(HARM)=0.000 E(CDIH)=5.179 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21597.834 grad(E)=2.726 E(BOND)=701.926 E(ANGL)=267.227 | | E(DIHE)=2803.077 E(IMPR)=58.358 E(VDW )=1952.782 E(ELEC)=-27466.259 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=79.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.903 grad(E)=2.586 E(BOND)=697.007 E(ANGL)=263.905 | | E(DIHE)=2802.989 E(IMPR)=58.413 E(VDW )=1949.564 E(ELEC)=-27467.400 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=79.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21611.001 grad(E)=2.818 E(BOND)=696.750 E(ANGL)=263.709 | | E(DIHE)=2802.986 E(IMPR)=59.207 E(VDW )=1949.270 E(ELEC)=-27467.508 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=79.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.488 grad(E)=1.784 E(BOND)=693.601 E(ANGL)=260.246 | | E(DIHE)=2803.080 E(IMPR)=55.184 E(VDW )=1944.780 E(ELEC)=-27470.703 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=79.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21633.091 grad(E)=2.304 E(BOND)=694.405 E(ANGL)=259.713 | | E(DIHE)=2803.223 E(IMPR)=56.247 E(VDW )=1941.957 E(ELEC)=-27472.844 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=79.156 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21647.848 grad(E)=2.705 E(BOND)=693.830 E(ANGL)=256.630 | | E(DIHE)=2802.948 E(IMPR)=57.234 E(VDW )=1936.351 E(ELEC)=-27479.248 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=79.007 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.848 grad(E)=2.702 E(BOND)=693.827 E(ANGL)=256.630 | | E(DIHE)=2802.948 E(IMPR)=57.226 E(VDW )=1936.356 E(ELEC)=-27479.241 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=79.007 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.842 grad(E)=3.131 E(BOND)=696.937 E(ANGL)=254.039 | | E(DIHE)=2802.831 E(IMPR)=58.163 E(VDW )=1931.345 E(ELEC)=-27488.695 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=78.983 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.029 grad(E)=2.782 E(BOND)=696.290 E(ANGL)=254.133 | | E(DIHE)=2802.838 E(IMPR)=57.047 E(VDW )=1931.842 E(ELEC)=-27487.693 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=78.981 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.788 grad(E)=2.298 E(BOND)=698.198 E(ANGL)=251.653 | | E(DIHE)=2802.911 E(IMPR)=56.475 E(VDW )=1927.923 E(ELEC)=-27498.260 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=79.043 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.417 grad(E)=2.776 E(BOND)=699.352 E(ANGL)=251.576 | | E(DIHE)=2802.941 E(IMPR)=58.165 E(VDW )=1927.077 E(ELEC)=-27500.818 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=79.070 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.824 grad(E)=3.150 E(BOND)=703.878 E(ANGL)=251.151 | | E(DIHE)=2802.908 E(IMPR)=60.531 E(VDW )=1923.397 E(ELEC)=-27514.895 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=79.270 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21689.956 grad(E)=2.337 E(BOND)=702.027 E(ANGL)=250.813 | | E(DIHE)=2802.901 E(IMPR)=57.611 E(VDW )=1924.139 E(ELEC)=-27511.654 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=79.215 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.475 grad(E)=1.470 E(BOND)=703.472 E(ANGL)=249.360 | | E(DIHE)=2802.540 E(IMPR)=55.814 E(VDW )=1922.194 E(ELEC)=-27519.228 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=79.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.580 grad(E)=1.842 E(BOND)=705.342 E(ANGL)=249.277 | | E(DIHE)=2802.406 E(IMPR)=56.823 E(VDW )=1921.503 E(ELEC)=-27522.396 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=79.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.072 grad(E)=2.498 E(BOND)=706.434 E(ANGL)=248.351 | | E(DIHE)=2802.312 E(IMPR)=57.641 E(VDW )=1919.621 E(ELEC)=-27527.157 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=79.514 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-21708.615 grad(E)=1.875 E(BOND)=705.829 E(ANGL)=248.360 | | E(DIHE)=2802.325 E(IMPR)=56.251 E(VDW )=1920.022 E(ELEC)=-27526.062 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=79.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.298 grad(E)=1.587 E(BOND)=705.324 E(ANGL)=247.527 | | E(DIHE)=2802.411 E(IMPR)=54.946 E(VDW )=1918.528 E(ELEC)=-27528.763 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=79.549 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.376 grad(E)=1.764 E(BOND)=705.427 E(ANGL)=247.523 | | E(DIHE)=2802.425 E(IMPR)=55.230 E(VDW )=1918.364 E(ELEC)=-27529.087 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=79.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21724.082 grad(E)=1.294 E(BOND)=703.141 E(ANGL)=247.079 | | E(DIHE)=2802.143 E(IMPR)=53.883 E(VDW )=1917.099 E(ELEC)=-27532.044 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=79.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-21726.357 grad(E)=1.865 E(BOND)=702.648 E(ANGL)=247.746 | | E(DIHE)=2801.940 E(IMPR)=54.998 E(VDW )=1916.248 E(ELEC)=-27534.502 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=79.646 | | 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= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-21732.917 grad(E)=3.095 E(BOND)=699.411 E(ANGL)=249.085 | | E(DIHE)=2801.481 E(IMPR)=57.884 E(VDW )=1915.350 E(ELEC)=-27540.657 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=79.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-21734.187 grad(E)=2.140 E(BOND)=699.584 E(ANGL)=248.285 | | E(DIHE)=2801.597 E(IMPR)=55.213 E(VDW )=1915.508 E(ELEC)=-27538.896 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=79.713 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21738.919 grad(E)=2.128 E(BOND)=698.394 E(ANGL)=248.678 | | E(DIHE)=2801.401 E(IMPR)=55.783 E(VDW )=1915.564 E(ELEC)=-27543.319 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=79.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21739.798 grad(E)=1.399 E(BOND)=698.253 E(ANGL)=248.337 | | E(DIHE)=2801.448 E(IMPR)=54.184 E(VDW )=1915.496 E(ELEC)=-27542.069 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=79.760 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21743.631 grad(E)=1.013 E(BOND)=696.933 E(ANGL)=247.285 | | E(DIHE)=2801.368 E(IMPR)=53.702 E(VDW )=1915.716 E(ELEC)=-27543.161 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=79.758 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-21745.762 grad(E)=1.425 E(BOND)=696.102 E(ANGL)=246.460 | | E(DIHE)=2801.273 E(IMPR)=54.518 E(VDW )=1916.139 E(ELEC)=-27544.775 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=79.766 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-21750.138 grad(E)=2.412 E(BOND)=694.452 E(ANGL)=245.482 | | E(DIHE)=2800.978 E(IMPR)=56.804 E(VDW )=1917.615 E(ELEC)=-27549.856 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=79.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-21750.472 grad(E)=1.881 E(BOND)=694.583 E(ANGL)=245.548 | | E(DIHE)=2801.033 E(IMPR)=55.471 E(VDW )=1917.276 E(ELEC)=-27548.792 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=79.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-21756.830 grad(E)=1.160 E(BOND)=694.644 E(ANGL)=245.249 | | E(DIHE)=2800.758 E(IMPR)=53.943 E(VDW )=1918.920 E(ELEC)=-27554.660 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=79.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21757.715 grad(E)=1.467 E(BOND)=695.368 E(ANGL)=245.599 | | E(DIHE)=2800.628 E(IMPR)=54.306 E(VDW )=1919.897 E(ELEC)=-27557.800 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=79.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21763.143 grad(E)=1.343 E(BOND)=696.430 E(ANGL)=245.551 | | E(DIHE)=2800.358 E(IMPR)=53.890 E(VDW )=1921.745 E(ELEC)=-27565.362 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=79.531 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.448 grad(E)=1.690 E(BOND)=697.052 E(ANGL)=245.728 | | E(DIHE)=2800.297 E(IMPR)=54.515 E(VDW )=1922.339 E(ELEC)=-27567.622 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=79.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21767.358 grad(E)=2.090 E(BOND)=699.898 E(ANGL)=246.064 | | E(DIHE)=2799.997 E(IMPR)=55.096 E(VDW )=1925.051 E(ELEC)=-27577.624 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=79.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21767.798 grad(E)=1.533 E(BOND)=698.950 E(ANGL)=245.815 | | E(DIHE)=2800.065 E(IMPR)=54.054 E(VDW )=1924.363 E(ELEC)=-27575.217 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=79.327 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.162 grad(E)=1.105 E(BOND)=699.993 E(ANGL)=245.227 | | E(DIHE)=2799.897 E(IMPR)=53.364 E(VDW )=1926.033 E(ELEC)=-27580.686 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=79.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21772.382 grad(E)=1.348 E(BOND)=700.499 E(ANGL)=245.195 | | E(DIHE)=2799.863 E(IMPR)=53.775 E(VDW )=1926.527 E(ELEC)=-27582.211 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=79.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.751 grad(E)=1.120 E(BOND)=701.104 E(ANGL)=243.954 | | E(DIHE)=2799.816 E(IMPR)=53.181 E(VDW )=1928.216 E(ELEC)=-27586.829 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=79.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21777.005 grad(E)=1.403 E(BOND)=701.601 E(ANGL)=243.753 | | E(DIHE)=2799.809 E(IMPR)=53.537 E(VDW )=1928.765 E(ELEC)=-27588.235 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=79.080 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21779.899 grad(E)=1.754 E(BOND)=703.108 E(ANGL)=243.159 | | E(DIHE)=2799.769 E(IMPR)=54.356 E(VDW )=1931.120 E(ELEC)=-27595.109 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=78.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21780.370 grad(E)=1.218 E(BOND)=702.472 E(ANGL)=243.188 | | E(DIHE)=2799.769 E(IMPR)=53.283 E(VDW )=1930.451 E(ELEC)=-27593.244 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=79.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.851 grad(E)=0.963 E(BOND)=702.546 E(ANGL)=243.146 | | E(DIHE)=2799.699 E(IMPR)=52.909 E(VDW )=1931.735 E(ELEC)=-27597.626 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=78.961 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21784.428 grad(E)=1.357 E(BOND)=703.047 E(ANGL)=243.426 | | E(DIHE)=2799.668 E(IMPR)=53.374 E(VDW )=1932.557 E(ELEC)=-27600.273 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=78.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.201 grad(E)=1.778 E(BOND)=702.727 E(ANGL)=243.677 | | E(DIHE)=2799.791 E(IMPR)=53.867 E(VDW )=1934.623 E(ELEC)=-27605.651 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=78.928 | | 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= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-21787.510 grad(E)=1.309 E(BOND)=702.656 E(ANGL)=243.514 | | E(DIHE)=2799.756 E(IMPR)=53.058 E(VDW )=1934.104 E(ELEC)=-27604.361 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=78.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.421 grad(E)=0.892 E(BOND)=700.993 E(ANGL)=242.651 | | E(DIHE)=2799.850 E(IMPR)=52.461 E(VDW )=1935.539 E(ELEC)=-27606.653 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=78.982 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21792.034 grad(E)=1.185 E(BOND)=700.579 E(ANGL)=242.500 | | E(DIHE)=2799.918 E(IMPR)=52.774 E(VDW )=1936.431 E(ELEC)=-27607.978 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=79.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21793.271 grad(E)=2.182 E(BOND)=698.686 E(ANGL)=241.577 | | E(DIHE)=2799.667 E(IMPR)=54.459 E(VDW )=1938.486 E(ELEC)=-27610.136 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=79.160 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21794.262 grad(E)=1.220 E(BOND)=699.220 E(ANGL)=241.801 | | E(DIHE)=2799.761 E(IMPR)=52.710 E(VDW )=1937.638 E(ELEC)=-27609.277 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=79.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.856 grad(E)=0.821 E(BOND)=698.093 E(ANGL)=241.361 | | E(DIHE)=2799.487 E(IMPR)=52.325 E(VDW )=1938.842 E(ELEC)=-27611.086 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=79.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21796.927 grad(E)=0.952 E(BOND)=697.987 E(ANGL)=241.345 | | E(DIHE)=2799.435 E(IMPR)=52.482 E(VDW )=1939.088 E(ELEC)=-27611.439 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=79.213 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.265 grad(E)=0.671 E(BOND)=697.921 E(ANGL)=241.634 | | E(DIHE)=2799.324 E(IMPR)=52.081 E(VDW )=1939.933 E(ELEC)=-27614.407 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=79.270 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21799.837 grad(E)=0.936 E(BOND)=698.241 E(ANGL)=242.103 | | E(DIHE)=2799.249 E(IMPR)=52.379 E(VDW )=1940.642 E(ELEC)=-27616.769 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=79.321 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21802.862 grad(E)=1.135 E(BOND)=699.139 E(ANGL)=242.145 | | E(DIHE)=2799.300 E(IMPR)=52.484 E(VDW )=1942.141 E(ELEC)=-27622.312 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=79.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21802.878 grad(E)=1.222 E(BOND)=699.272 E(ANGL)=242.195 | | E(DIHE)=2799.307 E(IMPR)=52.593 E(VDW )=1942.266 E(ELEC)=-27622.748 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=79.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21804.090 grad(E)=1.818 E(BOND)=700.835 E(ANGL)=241.925 | | E(DIHE)=2799.215 E(IMPR)=53.570 E(VDW )=1944.226 E(ELEC)=-27628.117 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=79.420 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21804.777 grad(E)=1.041 E(BOND)=700.083 E(ANGL)=241.920 | | E(DIHE)=2799.246 E(IMPR)=52.368 E(VDW )=1943.467 E(ELEC)=-27626.104 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=79.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-21806.858 grad(E)=0.674 E(BOND)=700.173 E(ANGL)=241.277 | | E(DIHE)=2799.047 E(IMPR)=52.034 E(VDW )=1944.447 E(ELEC)=-27628.106 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=79.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.560 grad(E)=0.857 E(BOND)=700.754 E(ANGL)=240.933 | | E(DIHE)=2798.867 E(IMPR)=52.209 E(VDW )=1945.479 E(ELEC)=-27630.121 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=79.415 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21809.595 grad(E)=0.988 E(BOND)=701.354 E(ANGL)=240.470 | | E(DIHE)=2798.788 E(IMPR)=52.444 E(VDW )=1947.089 E(ELEC)=-27633.920 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=79.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21809.608 grad(E)=1.072 E(BOND)=701.448 E(ANGL)=240.452 | | E(DIHE)=2798.784 E(IMPR)=52.558 E(VDW )=1947.234 E(ELEC)=-27634.253 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=79.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21811.509 grad(E)=1.024 E(BOND)=702.721 E(ANGL)=240.450 | | E(DIHE)=2798.804 E(IMPR)=52.488 E(VDW )=1949.183 E(ELEC)=-27639.220 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=79.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21811.519 grad(E)=0.953 E(BOND)=702.607 E(ANGL)=240.431 | | E(DIHE)=2798.802 E(IMPR)=52.408 E(VDW )=1949.049 E(ELEC)=-27638.888 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=79.445 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21813.589 grad(E)=0.681 E(BOND)=703.009 E(ANGL)=240.490 | | E(DIHE)=2798.738 E(IMPR)=52.016 E(VDW )=1950.529 E(ELEC)=-27642.474 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=79.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21813.900 grad(E)=0.921 E(BOND)=703.473 E(ANGL)=240.664 | | E(DIHE)=2798.723 E(IMPR)=52.216 E(VDW )=1951.393 E(ELEC)=-27644.497 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=79.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21815.680 grad(E)=1.242 E(BOND)=703.108 E(ANGL)=240.276 | | E(DIHE)=2798.567 E(IMPR)=52.404 E(VDW )=1953.720 E(ELEC)=-27647.971 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=79.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21815.752 grad(E)=1.028 E(BOND)=703.090 E(ANGL)=240.290 | | E(DIHE)=2798.589 E(IMPR)=52.157 E(VDW )=1953.330 E(ELEC)=-27647.403 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=79.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.350 grad(E)=1.029 E(BOND)=702.216 E(ANGL)=239.897 | | E(DIHE)=2798.495 E(IMPR)=52.002 E(VDW )=1955.333 E(ELEC)=-27649.483 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=79.455 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21817.381 grad(E)=0.898 E(BOND)=702.280 E(ANGL)=239.917 | | E(DIHE)=2798.503 E(IMPR)=51.878 E(VDW )=1955.087 E(ELEC)=-27649.234 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=79.458 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.069 grad(E)=0.669 E(BOND)=701.261 E(ANGL)=239.845 | | E(DIHE)=2798.437 E(IMPR)=51.572 E(VDW )=1956.435 E(ELEC)=-27650.727 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=79.447 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21819.312 grad(E)=0.911 E(BOND)=700.881 E(ANGL)=239.914 | | E(DIHE)=2798.407 E(IMPR)=51.763 E(VDW )=1957.194 E(ELEC)=-27651.542 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=79.442 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21820.663 grad(E)=1.098 E(BOND)=700.419 E(ANGL)=240.169 | | E(DIHE)=2798.393 E(IMPR)=52.105 E(VDW )=1959.410 E(ELEC)=-27655.251 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=79.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21820.796 grad(E)=0.818 E(BOND)=700.440 E(ANGL)=240.058 | | E(DIHE)=2798.393 E(IMPR)=51.736 E(VDW )=1958.888 E(ELEC)=-27654.397 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=79.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.363 grad(E)=0.588 E(BOND)=700.557 E(ANGL)=239.856 | | E(DIHE)=2798.389 E(IMPR)=51.562 E(VDW )=1960.347 E(ELEC)=-27657.256 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=79.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21822.534 grad(E)=0.770 E(BOND)=700.771 E(ANGL)=239.866 | | E(DIHE)=2798.392 E(IMPR)=51.734 E(VDW )=1961.027 E(ELEC)=-27658.556 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=79.459 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21823.790 grad(E)=1.115 E(BOND)=700.658 E(ANGL)=239.316 | | E(DIHE)=2798.300 E(IMPR)=52.199 E(VDW )=1962.944 E(ELEC)=-27661.365 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=79.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21823.836 grad(E)=0.930 E(BOND)=700.633 E(ANGL)=239.371 | | E(DIHE)=2798.313 E(IMPR)=51.965 E(VDW )=1962.636 E(ELEC)=-27660.922 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=79.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.445 grad(E)=0.618 E(BOND)=700.541 E(ANGL)=238.866 | | E(DIHE)=2798.179 E(IMPR)=51.740 E(VDW )=1964.357 E(ELEC)=-27663.149 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=79.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21825.538 grad(E)=0.754 E(BOND)=700.615 E(ANGL)=238.780 | | E(DIHE)=2798.142 E(IMPR)=51.878 E(VDW )=1964.897 E(ELEC)=-27663.831 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=79.315 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.075 grad(E)=0.597 E(BOND)=700.685 E(ANGL)=238.604 | | E(DIHE)=2798.135 E(IMPR)=51.501 E(VDW )=1966.370 E(ELEC)=-27666.298 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=79.266 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21827.313 grad(E)=0.836 E(BOND)=700.925 E(ANGL)=238.620 | | E(DIHE)=2798.137 E(IMPR)=51.578 E(VDW )=1967.242 E(ELEC)=-27667.721 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=79.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21827.694 grad(E)=1.599 E(BOND)=702.339 E(ANGL)=238.829 | | E(DIHE)=2798.110 E(IMPR)=52.232 E(VDW )=1969.676 E(ELEC)=-27672.884 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=79.209 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21828.307 grad(E)=0.817 E(BOND)=701.609 E(ANGL)=238.664 | | E(DIHE)=2798.119 E(IMPR)=51.366 E(VDW )=1968.592 E(ELEC)=-27670.614 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=79.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.609 grad(E)=0.533 E(BOND)=702.364 E(ANGL)=238.681 | | E(DIHE)=2798.058 E(IMPR)=51.102 E(VDW )=1969.897 E(ELEC)=-27673.734 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=79.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21829.809 grad(E)=0.697 E(BOND)=702.957 E(ANGL)=238.786 | | E(DIHE)=2798.027 E(IMPR)=51.215 E(VDW )=1970.663 E(ELEC)=-27675.527 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=79.215 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21831.226 grad(E)=0.542 E(BOND)=703.229 E(ANGL)=238.481 | | E(DIHE)=2798.098 E(IMPR)=51.095 E(VDW )=1972.188 E(ELEC)=-27678.319 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=79.194 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21831.367 grad(E)=0.716 E(BOND)=703.495 E(ANGL)=238.428 | | E(DIHE)=2798.136 E(IMPR)=51.256 E(VDW )=1972.859 E(ELEC)=-27679.518 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=79.186 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21832.585 grad(E)=1.134 E(BOND)=703.156 E(ANGL)=237.682 | | E(DIHE)=2798.308 E(IMPR)=51.653 E(VDW )=1975.169 E(ELEC)=-27682.442 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=79.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21832.646 grad(E)=0.921 E(BOND)=703.157 E(ANGL)=237.777 | | E(DIHE)=2798.275 E(IMPR)=51.413 E(VDW )=1974.748 E(ELEC)=-27681.919 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=79.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21833.962 grad(E)=0.710 E(BOND)=702.884 E(ANGL)=237.427 | | E(DIHE)=2798.318 E(IMPR)=51.298 E(VDW )=1976.646 E(ELEC)=-27684.424 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=79.115 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21833.963 grad(E)=0.731 E(BOND)=702.883 E(ANGL)=237.422 | | E(DIHE)=2798.319 E(IMPR)=51.319 E(VDW )=1976.705 E(ELEC)=-27684.501 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=79.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.152 grad(E)=0.547 E(BOND)=702.823 E(ANGL)=237.456 | | E(DIHE)=2798.260 E(IMPR)=51.162 E(VDW )=1978.007 E(ELEC)=-27686.787 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=79.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21835.431 grad(E)=0.787 E(BOND)=702.961 E(ANGL)=237.606 | | E(DIHE)=2798.224 E(IMPR)=51.335 E(VDW )=1979.031 E(ELEC)=-27688.551 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=79.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21836.133 grad(E)=1.192 E(BOND)=702.993 E(ANGL)=238.051 | | E(DIHE)=2798.270 E(IMPR)=51.577 E(VDW )=1981.609 E(ELEC)=-27692.605 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=79.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21836.396 grad(E)=0.736 E(BOND)=702.899 E(ANGL)=237.846 | | E(DIHE)=2798.252 E(IMPR)=51.143 E(VDW )=1980.716 E(ELEC)=-27691.218 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=79.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.481 grad(E)=0.525 E(BOND)=702.369 E(ANGL)=237.882 | | E(DIHE)=2798.292 E(IMPR)=50.910 E(VDW )=1982.318 E(ELEC)=-27693.175 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=79.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21837.578 grad(E)=0.673 E(BOND)=702.251 E(ANGL)=237.951 | | E(DIHE)=2798.312 E(IMPR)=50.987 E(VDW )=1982.967 E(ELEC)=-27693.956 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=79.093 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.552 grad(E)=0.700 E(BOND)=701.374 E(ANGL)=237.721 | | E(DIHE)=2798.187 E(IMPR)=51.131 E(VDW )=1984.838 E(ELEC)=-27695.728 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=79.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21838.553 grad(E)=0.690 E(BOND)=701.384 E(ANGL)=237.722 | | E(DIHE)=2798.189 E(IMPR)=51.120 E(VDW )=1984.811 E(ELEC)=-27695.702 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=79.106 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.637 grad(E)=0.598 E(BOND)=700.838 E(ANGL)=237.421 | | E(DIHE)=2798.047 E(IMPR)=51.158 E(VDW )=1986.592 E(ELEC)=-27697.685 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=79.152 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21839.651 grad(E)=0.668 E(BOND)=700.798 E(ANGL)=237.403 | | E(DIHE)=2798.030 E(IMPR)=51.230 E(VDW )=1986.821 E(ELEC)=-27697.936 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=79.158 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21840.878 grad(E)=0.540 E(BOND)=701.005 E(ANGL)=237.366 | | E(DIHE)=2798.014 E(IMPR)=51.177 E(VDW )=1988.689 E(ELEC)=-27701.159 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=79.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21840.922 grad(E)=0.647 E(BOND)=701.121 E(ANGL)=237.402 | | E(DIHE)=2798.015 E(IMPR)=51.274 E(VDW )=1989.125 E(ELEC)=-27701.898 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=79.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21841.671 grad(E)=1.122 E(BOND)=702.006 E(ANGL)=237.715 | | E(DIHE)=2797.922 E(IMPR)=51.570 E(VDW )=1991.199 E(ELEC)=-27706.121 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=79.297 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21841.789 grad(E)=0.800 E(BOND)=701.704 E(ANGL)=237.591 | | E(DIHE)=2797.946 E(IMPR)=51.284 E(VDW )=1990.634 E(ELEC)=-27704.983 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=79.282 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.841 grad(E)=0.520 E(BOND)=702.337 E(ANGL)=237.798 | | E(DIHE)=2797.845 E(IMPR)=50.882 E(VDW )=1991.996 E(ELEC)=-27707.749 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=79.305 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21842.891 grad(E)=0.624 E(BOND)=702.567 E(ANGL)=237.894 | | E(DIHE)=2797.819 E(IMPR)=50.899 E(VDW )=1992.370 E(ELEC)=-27708.497 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=79.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.848 grad(E)=0.511 E(BOND)=702.727 E(ANGL)=237.599 | | E(DIHE)=2797.747 E(IMPR)=50.755 E(VDW )=1993.214 E(ELEC)=-27710.009 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=79.317 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21844.062 grad(E)=0.760 E(BOND)=702.995 E(ANGL)=237.479 | | E(DIHE)=2797.697 E(IMPR)=50.870 E(VDW )=1993.856 E(ELEC)=-27711.132 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=79.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.657 grad(E)=0.978 E(BOND)=703.708 E(ANGL)=237.179 | | E(DIHE)=2797.525 E(IMPR)=51.173 E(VDW )=1995.298 E(ELEC)=-27713.781 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=79.335 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21844.847 grad(E)=0.606 E(BOND)=703.406 E(ANGL)=237.235 | | E(DIHE)=2797.580 E(IMPR)=50.811 E(VDW )=1994.816 E(ELEC)=-27712.911 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=79.330 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.643 grad(E)=0.432 E(BOND)=703.460 E(ANGL)=237.127 | | E(DIHE)=2797.514 E(IMPR)=50.920 E(VDW )=1995.384 E(ELEC)=-27714.210 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=79.334 | | 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= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.072 grad(E)=0.587 E(BOND)=703.817 E(ANGL)=237.131 | | E(DIHE)=2797.428 E(IMPR)=51.304 E(VDW )=1996.224 E(ELEC)=-27716.082 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=79.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-21847.092 grad(E)=0.810 E(BOND)=704.160 E(ANGL)=237.051 | | E(DIHE)=2797.477 E(IMPR)=51.549 E(VDW )=1997.698 E(ELEC)=-27719.165 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=79.355 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.106 grad(E)=0.726 E(BOND)=704.096 E(ANGL)=237.040 | | E(DIHE)=2797.470 E(IMPR)=51.464 E(VDW )=1997.546 E(ELEC)=-27718.854 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=79.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.837 grad(E)=0.904 E(BOND)=704.074 E(ANGL)=236.861 | | E(DIHE)=2797.395 E(IMPR)=51.632 E(VDW )=1998.915 E(ELEC)=-27720.918 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=79.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.905 grad(E)=0.681 E(BOND)=704.038 E(ANGL)=236.874 | | E(DIHE)=2797.411 E(IMPR)=51.439 E(VDW )=1998.602 E(ELEC)=-27720.454 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=79.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.808 grad(E)=0.459 E(BOND)=703.567 E(ANGL)=236.609 | | E(DIHE)=2797.289 E(IMPR)=51.219 E(VDW )=1999.531 E(ELEC)=-27721.216 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=79.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21848.886 grad(E)=0.582 E(BOND)=703.452 E(ANGL)=236.550 | | E(DIHE)=2797.245 E(IMPR)=51.277 E(VDW )=1999.902 E(ELEC)=-27721.513 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=79.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21849.653 grad(E)=0.588 E(BOND)=702.808 E(ANGL)=236.421 | | E(DIHE)=2797.315 E(IMPR)=51.040 E(VDW )=2000.767 E(ELEC)=-27722.164 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=79.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21849.657 grad(E)=0.632 E(BOND)=702.772 E(ANGL)=236.419 | | E(DIHE)=2797.321 E(IMPR)=51.052 E(VDW )=2000.834 E(ELEC)=-27722.213 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=79.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.347 grad(E)=0.621 E(BOND)=702.505 E(ANGL)=236.477 | | E(DIHE)=2797.386 E(IMPR)=50.927 E(VDW )=2001.837 E(ELEC)=-27723.627 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=79.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21850.355 grad(E)=0.559 E(BOND)=702.515 E(ANGL)=236.462 | | E(DIHE)=2797.379 E(IMPR)=50.893 E(VDW )=2001.741 E(ELEC)=-27723.493 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=79.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.095 grad(E)=0.449 E(BOND)=702.562 E(ANGL)=236.536 | | E(DIHE)=2797.285 E(IMPR)=50.917 E(VDW )=2002.549 E(ELEC)=-27725.123 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=79.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21851.203 grad(E)=0.624 E(BOND)=702.675 E(ANGL)=236.633 | | E(DIHE)=2797.237 E(IMPR)=51.069 E(VDW )=2003.004 E(ELEC)=-27726.025 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=79.320 | | 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 785696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.883 grad(E)=0.704 E(BOND)=703.007 E(ANGL)=236.631 | | E(DIHE)=2797.319 E(IMPR)=51.229 E(VDW )=2004.261 E(ELEC)=-27728.546 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=79.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.911 grad(E)=0.578 E(BOND)=702.925 E(ANGL)=236.615 | | E(DIHE)=2797.305 E(IMPR)=51.111 E(VDW )=2004.050 E(ELEC)=-27728.130 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=79.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.721 grad(E)=0.418 E(BOND)=702.869 E(ANGL)=236.435 | | E(DIHE)=2797.527 E(IMPR)=51.014 E(VDW )=2004.891 E(ELEC)=-27729.625 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=79.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21852.824 grad(E)=0.555 E(BOND)=702.941 E(ANGL)=236.409 | | E(DIHE)=2797.646 E(IMPR)=51.081 E(VDW )=2005.324 E(ELEC)=-27730.382 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=79.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21853.433 grad(E)=0.880 E(BOND)=703.029 E(ANGL)=236.370 | | E(DIHE)=2797.647 E(IMPR)=51.113 E(VDW )=2006.579 E(ELEC)=-27732.356 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=79.356 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21853.484 grad(E)=0.676 E(BOND)=702.973 E(ANGL)=236.355 | | E(DIHE)=2797.645 E(IMPR)=50.989 E(VDW )=2006.301 E(ELEC)=-27731.926 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=79.350 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.179 grad(E)=0.504 E(BOND)=703.259 E(ANGL)=236.368 | | E(DIHE)=2797.601 E(IMPR)=50.679 E(VDW )=2007.337 E(ELEC)=-27733.673 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=79.360 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.181 grad(E)=0.531 E(BOND)=703.284 E(ANGL)=236.374 | | E(DIHE)=2797.598 E(IMPR)=50.682 E(VDW )=2007.397 E(ELEC)=-27733.772 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=79.360 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.826 grad(E)=0.368 E(BOND)=703.584 E(ANGL)=236.311 | | E(DIHE)=2797.679 E(IMPR)=50.560 E(VDW )=2008.064 E(ELEC)=-27735.291 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=79.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.043 grad(E)=0.509 E(BOND)=704.022 E(ANGL)=236.338 | | E(DIHE)=2797.769 E(IMPR)=50.610 E(VDW )=2008.746 E(ELEC)=-27736.816 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=79.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21855.751 grad(E)=0.691 E(BOND)=704.451 E(ANGL)=236.405 | | E(DIHE)=2797.759 E(IMPR)=51.001 E(VDW )=2009.832 E(ELEC)=-27739.379 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=79.289 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.759 grad(E)=0.621 E(BOND)=704.389 E(ANGL)=236.386 | | E(DIHE)=2797.759 E(IMPR)=50.922 E(VDW )=2009.724 E(ELEC)=-27739.127 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=79.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.299 grad(E)=0.670 E(BOND)=704.422 E(ANGL)=236.366 | | E(DIHE)=2797.727 E(IMPR)=51.184 E(VDW )=2010.660 E(ELEC)=-27740.756 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=79.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.334 grad(E)=0.525 E(BOND)=704.389 E(ANGL)=236.353 | | E(DIHE)=2797.732 E(IMPR)=51.040 E(VDW )=2010.473 E(ELEC)=-27740.436 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=79.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.946 grad(E)=0.365 E(BOND)=704.027 E(ANGL)=236.193 | | E(DIHE)=2797.727 E(IMPR)=50.899 E(VDW )=2011.034 E(ELEC)=-27740.942 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=79.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.134 grad(E)=0.508 E(BOND)=703.811 E(ANGL)=236.123 | | E(DIHE)=2797.726 E(IMPR)=50.920 E(VDW )=2011.571 E(ELEC)=-27741.414 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=79.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21857.614 grad(E)=0.833 E(BOND)=703.381 E(ANGL)=236.182 | | E(DIHE)=2797.682 E(IMPR)=51.193 E(VDW )=2012.686 E(ELEC)=-27742.845 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=79.198 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21857.686 grad(E)=0.598 E(BOND)=703.454 E(ANGL)=236.140 | | E(DIHE)=2797.693 E(IMPR)=50.999 E(VDW )=2012.389 E(ELEC)=-27742.469 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=79.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.261 grad(E)=0.467 E(BOND)=703.301 E(ANGL)=236.348 | | E(DIHE)=2797.669 E(IMPR)=50.902 E(VDW )=2013.205 E(ELEC)=-27743.780 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=79.194 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21858.262 grad(E)=0.488 E(BOND)=703.299 E(ANGL)=236.362 | | E(DIHE)=2797.668 E(IMPR)=50.912 E(VDW )=2013.244 E(ELEC)=-27743.843 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=79.194 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.794 grad(E)=0.392 E(BOND)=703.138 E(ANGL)=236.466 | | E(DIHE)=2797.680 E(IMPR)=50.822 E(VDW )=2013.732 E(ELEC)=-27744.711 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=79.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.889 grad(E)=0.559 E(BOND)=703.098 E(ANGL)=236.574 | | E(DIHE)=2797.690 E(IMPR)=50.888 E(VDW )=2014.047 E(ELEC)=-27745.262 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=79.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.441 grad(E)=0.547 E(BOND)=702.953 E(ANGL)=236.422 | | E(DIHE)=2797.745 E(IMPR)=50.931 E(VDW )=2014.802 E(ELEC)=-27746.425 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=79.214 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21859.449 grad(E)=0.487 E(BOND)=702.955 E(ANGL)=236.430 | | E(DIHE)=2797.739 E(IMPR)=50.886 E(VDW )=2014.722 E(ELEC)=-27746.304 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=79.213 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.043 grad(E)=0.365 E(BOND)=702.786 E(ANGL)=236.017 | | E(DIHE)=2797.801 E(IMPR)=50.902 E(VDW )=2015.177 E(ELEC)=-27746.867 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=79.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21860.162 grad(E)=0.515 E(BOND)=702.771 E(ANGL)=235.795 | | E(DIHE)=2797.847 E(IMPR)=51.015 E(VDW )=2015.496 E(ELEC)=-27747.251 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=79.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21860.498 grad(E)=0.893 E(BOND)=703.216 E(ANGL)=235.582 | | E(DIHE)=2797.965 E(IMPR)=51.300 E(VDW )=2016.309 E(ELEC)=-27748.967 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=79.165 | | 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= -0.0001 ----------------------- | Etotal =-21860.628 grad(E)=0.556 E(BOND)=703.025 E(ANGL)=235.629 | | E(DIHE)=2797.923 E(IMPR)=51.027 E(VDW )=2016.025 E(ELEC)=-27748.376 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=79.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.241 grad(E)=0.373 E(BOND)=703.487 E(ANGL)=235.787 | | E(DIHE)=2797.969 E(IMPR)=50.890 E(VDW )=2016.562 E(ELEC)=-27749.958 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=79.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21861.307 grad(E)=0.478 E(BOND)=703.764 E(ANGL)=235.903 | | E(DIHE)=2797.992 E(IMPR)=50.916 E(VDW )=2016.812 E(ELEC)=-27750.678 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=79.153 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.779 grad(E)=0.595 E(BOND)=704.268 E(ANGL)=236.076 | | E(DIHE)=2797.981 E(IMPR)=50.951 E(VDW )=2017.347 E(ELEC)=-27752.371 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=79.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.781 grad(E)=0.561 E(BOND)=704.235 E(ANGL)=236.063 | | E(DIHE)=2797.982 E(IMPR)=50.931 E(VDW )=2017.317 E(ELEC)=-27752.277 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=79.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.314 grad(E)=0.420 E(BOND)=704.642 E(ANGL)=236.035 | | E(DIHE)=2797.961 E(IMPR)=50.842 E(VDW )=2017.812 E(ELEC)=-27753.601 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=79.138 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.323 grad(E)=0.475 E(BOND)=704.718 E(ANGL)=236.043 | | E(DIHE)=2797.958 E(IMPR)=50.867 E(VDW )=2017.885 E(ELEC)=-27753.794 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=79.137 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.851 grad(E)=0.328 E(BOND)=704.724 E(ANGL)=235.853 | | E(DIHE)=2797.940 E(IMPR)=50.800 E(VDW )=2018.230 E(ELEC)=-27754.378 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=79.112 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21862.945 grad(E)=0.439 E(BOND)=704.796 E(ANGL)=235.775 | | E(DIHE)=2797.934 E(IMPR)=50.870 E(VDW )=2018.453 E(ELEC)=-27754.745 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=79.096 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21863.550 grad(E)=0.407 E(BOND)=704.828 E(ANGL)=235.524 | | E(DIHE)=2797.952 E(IMPR)=50.874 E(VDW )=2018.924 E(ELEC)=-27755.559 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=79.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21863.560 grad(E)=0.460 E(BOND)=704.859 E(ANGL)=235.503 | | E(DIHE)=2797.956 E(IMPR)=50.902 E(VDW )=2018.993 E(ELEC)=-27755.673 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=79.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21863.794 grad(E)=0.869 E(BOND)=705.006 E(ANGL)=235.889 | | E(DIHE)=2797.975 E(IMPR)=51.102 E(VDW )=2019.394 E(ELEC)=-27757.101 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=79.113 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21863.939 grad(E)=0.509 E(BOND)=704.913 E(ANGL)=235.718 | | E(DIHE)=2797.967 E(IMPR)=50.858 E(VDW )=2019.237 E(ELEC)=-27756.557 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=79.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.430 grad(E)=0.351 E(BOND)=704.904 E(ANGL)=236.076 | | E(DIHE)=2797.975 E(IMPR)=50.727 E(VDW )=2019.421 E(ELEC)=-27757.518 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=79.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21864.475 grad(E)=0.448 E(BOND)=704.945 E(ANGL)=236.251 | | E(DIHE)=2797.980 E(IMPR)=50.746 E(VDW )=2019.499 E(ELEC)=-27757.910 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=79.149 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.911 grad(E)=0.476 E(BOND)=704.644 E(ANGL)=236.330 | | E(DIHE)=2797.990 E(IMPR)=50.781 E(VDW )=2019.650 E(ELEC)=-27758.311 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=79.155 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21864.912 grad(E)=0.504 E(BOND)=704.631 E(ANGL)=236.338 | | E(DIHE)=2797.990 E(IMPR)=50.799 E(VDW )=2019.660 E(ELEC)=-27758.335 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=79.155 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.358 grad(E)=0.426 E(BOND)=704.277 E(ANGL)=236.190 | | E(DIHE)=2798.004 E(IMPR)=50.737 E(VDW )=2019.791 E(ELEC)=-27758.316 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=79.137 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.359 grad(E)=0.435 E(BOND)=704.272 E(ANGL)=236.188 | | E(DIHE)=2798.004 E(IMPR)=50.740 E(VDW )=2019.794 E(ELEC)=-27758.315 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=79.137 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.769 grad(E)=0.371 E(BOND)=704.088 E(ANGL)=236.080 | | E(DIHE)=2798.000 E(IMPR)=50.688 E(VDW )=2019.864 E(ELEC)=-27758.423 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=79.129 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21865.797 grad(E)=0.470 E(BOND)=704.055 E(ANGL)=236.059 | | E(DIHE)=2797.999 E(IMPR)=50.733 E(VDW )=2019.889 E(ELEC)=-27758.458 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=79.126 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.184 grad(E)=0.480 E(BOND)=704.199 E(ANGL)=236.164 | | E(DIHE)=2797.990 E(IMPR)=50.772 E(VDW )=2020.016 E(ELEC)=-27759.271 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=79.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21866.189 grad(E)=0.428 E(BOND)=704.175 E(ANGL)=236.147 | | E(DIHE)=2797.991 E(IMPR)=50.739 E(VDW )=2020.003 E(ELEC)=-27759.187 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=79.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.637 grad(E)=0.303 E(BOND)=704.436 E(ANGL)=236.323 | | E(DIHE)=2798.022 E(IMPR)=50.663 E(VDW )=2020.129 E(ELEC)=-27760.177 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=79.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21866.716 grad(E)=0.410 E(BOND)=704.664 E(ANGL)=236.473 | | E(DIHE)=2798.044 E(IMPR)=50.703 E(VDW )=2020.212 E(ELEC)=-27760.797 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=79.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21867.050 grad(E)=0.671 E(BOND)=704.966 E(ANGL)=236.624 | | E(DIHE)=2798.045 E(IMPR)=50.787 E(VDW )=2020.421 E(ELEC)=-27761.860 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=79.215 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21867.085 grad(E)=0.506 E(BOND)=704.872 E(ANGL)=236.574 | | E(DIHE)=2798.044 E(IMPR)=50.697 E(VDW )=2020.371 E(ELEC)=-27761.612 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=79.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.468 grad(E)=0.396 E(BOND)=705.018 E(ANGL)=236.562 | | E(DIHE)=2798.035 E(IMPR)=50.606 E(VDW )=2020.548 E(ELEC)=-27762.193 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=79.215 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21867.469 grad(E)=0.412 E(BOND)=705.027 E(ANGL)=236.563 | | E(DIHE)=2798.035 E(IMPR)=50.611 E(VDW )=2020.556 E(ELEC)=-27762.217 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=79.215 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.857 grad(E)=0.293 E(BOND)=705.013 E(ANGL)=236.361 | | E(DIHE)=2798.061 E(IMPR)=50.572 E(VDW )=2020.693 E(ELEC)=-27762.527 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=79.215 | | 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= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.017 grad(E)=0.406 E(BOND)=705.095 E(ANGL)=236.188 | | E(DIHE)=2798.095 E(IMPR)=50.638 E(VDW )=2020.861 E(ELEC)=-27762.887 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.217 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-21868.398 grad(E)=0.660 E(BOND)=705.396 E(ANGL)=235.929 | | E(DIHE)=2798.153 E(IMPR)=50.873 E(VDW )=2021.295 E(ELEC)=-27764.083 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=79.226 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21868.435 grad(E)=0.502 E(BOND)=705.298 E(ANGL)=235.968 | | E(DIHE)=2798.140 E(IMPR)=50.751 E(VDW )=2021.195 E(ELEC)=-27763.813 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=79.223 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.799 grad(E)=0.428 E(BOND)=705.464 E(ANGL)=236.005 | | E(DIHE)=2798.214 E(IMPR)=50.737 E(VDW )=2021.491 E(ELEC)=-27764.755 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=79.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21868.805 grad(E)=0.378 E(BOND)=705.435 E(ANGL)=235.994 | | E(DIHE)=2798.205 E(IMPR)=50.712 E(VDW )=2021.457 E(ELEC)=-27764.649 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=79.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.136 grad(E)=0.276 E(BOND)=705.281 E(ANGL)=236.000 | | E(DIHE)=2798.275 E(IMPR)=50.637 E(VDW )=2021.553 E(ELEC)=-27764.910 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=79.226 | | 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= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.275 grad(E)=0.401 E(BOND)=705.184 E(ANGL)=236.062 | | E(DIHE)=2798.360 E(IMPR)=50.648 E(VDW )=2021.671 E(ELEC)=-27765.217 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=79.224 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.499 grad(E)=0.699 E(BOND)=704.724 E(ANGL)=235.969 | | E(DIHE)=2798.405 E(IMPR)=50.798 E(VDW )=2021.917 E(ELEC)=-27765.274 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=79.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21869.583 grad(E)=0.441 E(BOND)=704.854 E(ANGL)=235.983 | | E(DIHE)=2798.389 E(IMPR)=50.637 E(VDW )=2021.831 E(ELEC)=-27765.256 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | 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 | ------------------------------------------------------------------------------- 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)= 23.531 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.531 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.531 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.531 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.709 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.673 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.223 E(NOE)= 2.490 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.099 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.094 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.531 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.927 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.127 E(NOE)= 0.806 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.160 E(NOE)= 1.284 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.644 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.709 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.225 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.673 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.223 E(NOE)= 2.490 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.389 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.249 E(NOE)= 3.099 ========== 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)= 0.736 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.847 ========== spectrum 1 restraint 119 ========== set-i-atoms 64 ALA HA set-j-atoms 67 LEU HN R= 3.774 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.491 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.191 E(NOE)= 1.824 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.216 E(NOE)= 2.328 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.677 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.301 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.523 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.103 E(NOE)= 0.536 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.089 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.933 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.163 E(NOE)= 1.331 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.717 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.167 E(NOE)= 1.399 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.556 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.546 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.126 E(NOE)= 0.796 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.448 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.446 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.486 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.186 E(NOE)= 1.721 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.141 E(NOE)= 0.999 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.335 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.125 E(NOE)= 0.787 ========== 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)= 1.550 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.808 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.221 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.181 E(NOE)= 1.634 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.555 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.205 E(NOE)= 2.094 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.700 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.130 E(NOE)= 0.840 ========== 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)= 23.531 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.228 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.128 E(NOE)= 0.825 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.328491E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.651 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.651013 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.270 1.329 -0.059 0.860 250.000 ( 105 CA | 105 C ) 1.473 1.525 -0.052 0.687 250.000 ( 105 C | 106 N ) 1.264 1.329 -0.065 1.059 250.000 ( 123 N | 123 CA ) 1.407 1.458 -0.051 0.646 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189053E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 CD2 | 3 NE2 | 3 HE2 ) 120.269 125.505 -5.237 0.418 50.000 ( 5 N | 5 CA | 5 CB ) 116.439 110.476 5.963 2.708 250.000 ( 6 N | 6 CA | 6 C ) 104.313 111.140 -6.826 3.549 250.000 ( 18 CA | 18 CB | 18 HB ) 103.108 108.278 -5.170 0.407 50.000 ( 30 HN | 30 N | 30 CA ) 114.049 119.237 -5.187 0.410 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.117 109.283 -5.166 0.407 50.000 ( 31 HN | 31 N | 31 CA ) 113.547 119.237 -5.690 0.493 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.816 109.283 -5.468 0.455 50.000 ( 30 C | 31 N | 31 HN ) 124.606 119.249 5.357 0.437 50.000 ( 38 HN | 38 N | 38 CA ) 113.960 119.237 -5.277 0.424 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.237 108.724 -6.487 0.641 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.351 108.724 5.628 0.482 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.037 108.693 5.344 0.435 50.000 ( 40 N | 40 CA | 40 C ) 105.850 111.140 -5.290 2.131 250.000 ( 50 N | 50 CA | 50 HA ) 103.049 108.051 -5.002 0.381 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.883 108.128 5.755 0.505 50.000 ( 80 HN | 80 N | 80 CA ) 113.270 119.237 -5.966 0.542 50.000 ( 97 HN | 97 N | 97 CA ) 114.032 119.237 -5.205 0.413 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.149 109.469 5.680 0.491 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.557 109.283 -6.726 0.689 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 118.609 125.505 -6.896 0.724 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.911 125.190 -6.279 0.600 50.000 ( 123 HN | 123 N | 123 CA ) 113.171 119.237 -6.066 0.560 50.000 ( 123 CB | 123 CG | 123 HG ) 101.236 109.249 -8.012 0.978 50.000 ( 122 C | 123 N | 123 HN ) 124.888 119.249 5.639 0.484 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.042 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04211 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -172.648 180.000 -7.352 1.647 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.870 180.000 -7.130 1.549 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.095 180.000 -7.905 1.904 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.906 180.000 5.094 0.791 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.554 180.000 -5.446 0.903 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.441 180.000 5.559 0.941 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.314 180.000 -5.686 0.985 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -173.879 180.000 -6.121 1.141 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -173.275 180.000 -6.725 1.378 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 172.519 180.000 7.481 1.705 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.212 180.000 6.788 1.403 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.671 180.000 -6.329 1.220 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.932 180.000 5.068 0.782 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.092 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.09207 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 13.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5950 SELRPN: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11970 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22026.144 grad(E)=2.504 E(BOND)=704.854 E(ANGL)=128.184 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.831 E(ELEC)=-27765.256 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3522 ----------------------- | Etotal =552.663 grad(E)=102.142 E(BOND)=9001.180 E(ANGL)=13981.571 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2502.485 E(ELEC)=-27816.816 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22026.253 grad(E)=2.508 E(BOND)=704.811 E(ANGL)=128.216 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.814 E(ELEC)=-27765.338 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22026.433 grad(E)=2.505 E(BOND)=704.794 E(ANGL)=128.189 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.738 E(ELEC)=-27765.398 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-22026.559 grad(E)=2.511 E(BOND)=704.886 E(ANGL)=128.201 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.615 E(ELEC)=-27765.505 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22027.051 grad(E)=2.506 E(BOND)=704.845 E(ANGL)=128.196 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.466 E(ELEC)=-27765.802 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0011 ----------------------- | Etotal =-22027.336 grad(E)=2.511 E(BOND)=705.096 E(ANGL)=128.239 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.331 E(ELEC)=-27766.245 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22027.436 grad(E)=2.549 E(BOND)=704.961 E(ANGL)=128.171 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2020.991 E(ELEC)=-27765.802 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-22027.740 grad(E)=2.513 E(BOND)=704.837 E(ANGL)=128.075 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2021.114 E(ELEC)=-27766.010 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-22027.539 grad(E)=2.543 E(BOND)=705.810 E(ANGL)=128.670 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2020.817 E(ELEC)=-27767.079 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22027.901 grad(E)=2.504 E(BOND)=705.139 E(ANGL)=128.170 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2020.986 E(ELEC)=-27766.439 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-22027.968 grad(E)=2.504 E(BOND)=705.120 E(ANGL)=128.178 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2020.901 E(ELEC)=-27766.410 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0028 ----------------------- | Etotal =-22028.450 grad(E)=2.506 E(BOND)=705.016 E(ANGL)=128.271 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2020.158 E(ELEC)=-27766.139 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0047 ----------------------- | Etotal =-22028.760 grad(E)=2.520 E(BOND)=705.130 E(ANGL)=128.492 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2019.015 E(ELEC)=-27765.640 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-22028.457 grad(E)=2.588 E(BOND)=703.850 E(ANGL)=128.158 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2017.523 E(ELEC)=-27762.231 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22029.125 grad(E)=2.511 E(BOND)=704.424 E(ANGL)=128.081 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2018.337 E(ELEC)=-27764.209 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22029.308 grad(E)=2.504 E(BOND)=704.807 E(ANGL)=128.155 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2018.003 E(ELEC)=-27764.516 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22029.308 grad(E)=2.504 E(BOND)=704.780 E(ANGL)=128.148 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2018.020 E(ELEC)=-27764.500 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-22029.382 grad(E)=2.503 E(BOND)=704.989 E(ANGL)=128.181 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2017.936 E(ELEC)=-27764.732 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0038 ----------------------- | Etotal =-22029.809 grad(E)=2.510 E(BOND)=707.019 E(ANGL)=128.534 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2017.204 E(ELEC)=-27766.809 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0019 ----------------------- | Etotal =-22029.863 grad(E)=2.518 E(BOND)=708.147 E(ANGL)=128.750 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2016.853 E(ELEC)=-27767.855 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0008 ----------------------- | Etotal =-22029.957 grad(E)=2.549 E(BOND)=706.119 E(ANGL)=126.756 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2015.565 E(ELEC)=-27762.640 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-22030.166 grad(E)=2.513 E(BOND)=706.977 E(ANGL)=127.494 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2016.133 E(ELEC)=-27765.013 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-22030.486 grad(E)=2.507 E(BOND)=706.127 E(ANGL)=127.672 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2015.644 E(ELEC)=-27764.173 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22030.642 grad(E)=2.507 E(BOND)=705.176 E(ANGL)=127.963 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2015.015 E(ELEC)=-27763.039 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-22030.734 grad(E)=2.511 E(BOND)=704.584 E(ANGL)=128.796 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2014.368 E(ELEC)=-27762.726 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0004 ----------------------- | Etotal =-22030.788 grad(E)=2.505 E(BOND)=704.745 E(ANGL)=128.458 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2014.610 E(ELEC)=-27762.844 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22030.892 grad(E)=2.506 E(BOND)=703.547 E(ANGL)=127.735 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2014.304 E(ELEC)=-27760.722 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22030.912 grad(E)=2.511 E(BOND)=702.765 E(ANGL)=127.286 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2014.102 E(ELEC)=-27759.309 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-22031.133 grad(E)=2.508 E(BOND)=702.976 E(ANGL)=127.525 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2013.621 E(ELEC)=-27759.500 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-22031.491 grad(E)=2.516 E(BOND)=704.012 E(ANGL)=128.515 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2011.912 E(ELEC)=-27760.173 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0009 ----------------------- | Etotal =-22032.016 grad(E)=2.505 E(BOND)=704.434 E(ANGL)=128.433 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2010.068 E(ELEC)=-27759.195 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-22032.021 grad(E)=2.504 E(BOND)=704.362 E(ANGL)=128.435 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2010.221 E(ELEC)=-27759.282 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-22032.071 grad(E)=2.511 E(BOND)=703.376 E(ANGL)=127.163 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2009.935 E(ELEC)=-27756.789 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-22032.081 grad(E)=2.506 E(BOND)=703.658 E(ANGL)=127.513 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2010.018 E(ELEC)=-27757.513 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-22032.194 grad(E)=2.505 E(BOND)=704.261 E(ANGL)=127.537 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2009.875 E(ELEC)=-27758.111 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0023 ----------------------- | Etotal =-22032.569 grad(E)=2.510 E(BOND)=708.841 E(ANGL)=127.772 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2008.908 E(ELEC)=-27762.333 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0014 ----------------------- | Etotal =-22033.014 grad(E)=2.513 E(BOND)=707.438 E(ANGL)=128.380 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2007.951 E(ELEC)=-27761.027 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-22033.018 grad(E)=2.511 E(BOND)=707.526 E(ANGL)=128.323 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2008.025 E(ELEC)=-27761.135 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-22032.557 grad(E)=2.578 E(BOND)=700.560 E(ANGL)=127.065 | | E(DIHE)=2798.389 E(IMPR)=1.875 E(VDW )=2006.709 E(ELEC)=-27751.134 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | 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 | ------------------------------------------------------------------------------- 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 5950 X-PLOR> vector do (refx=x) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 786163 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 =-24271.729 grad(E)=2.327 E(BOND)=707.526 E(ANGL)=128.323 | | E(DIHE)=559.678 E(IMPR)=1.875 E(VDW )=2008.025 E(ELEC)=-27761.135 | | E(HARM)=0.000 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24280.877 grad(E)=1.972 E(BOND)=703.332 E(ANGL)=128.641 | | E(DIHE)=559.874 E(IMPR)=1.970 E(VDW )=2006.462 E(ELEC)=-27763.906 | | E(HARM)=0.010 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=79.036 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24301.557 grad(E)=2.333 E(BOND)=696.886 E(ANGL)=136.054 | | E(DIHE)=560.967 E(IMPR)=2.614 E(VDW )=1999.202 E(ELEC)=-27777.419 | | E(HARM)=0.339 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=78.246 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24331.585 grad(E)=1.830 E(BOND)=690.658 E(ANGL)=154.153 | | E(DIHE)=561.161 E(IMPR)=4.449 E(VDW )=1990.973 E(ELEC)=-27809.116 | | E(HARM)=1.506 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=72.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24331.590 grad(E)=1.856 E(BOND)=690.833 E(ANGL)=154.468 | | E(DIHE)=561.165 E(IMPR)=4.479 E(VDW )=1990.877 E(ELEC)=-27809.524 | | E(HARM)=1.528 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=72.336 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24356.588 grad(E)=1.549 E(BOND)=686.316 E(ANGL)=159.155 | | E(DIHE)=561.840 E(IMPR)=6.804 E(VDW )=1980.613 E(ELEC)=-27824.467 | | E(HARM)=2.902 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=68.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24360.546 grad(E)=2.171 E(BOND)=689.879 E(ANGL)=164.476 | | E(DIHE)=562.307 E(IMPR)=8.531 E(VDW )=1975.113 E(ELEC)=-27833.257 | | E(HARM)=4.055 E(CDIH)=2.661 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= 0.0007 ----------------------- | Etotal =-24374.659 grad(E)=2.320 E(BOND)=696.934 E(ANGL)=177.698 | | E(DIHE)=563.387 E(IMPR)=14.322 E(VDW )=1958.572 E(ELEC)=-27860.438 | | E(HARM)=8.283 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=61.838 | | 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= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-24379.835 grad(E)=1.444 E(BOND)=688.040 E(ANGL)=171.509 | | E(DIHE)=562.990 E(IMPR)=12.138 E(VDW )=1963.811 E(ELEC)=-27851.255 | | E(HARM)=6.604 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=63.070 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24391.800 grad(E)=1.102 E(BOND)=687.439 E(ANGL)=169.583 | | E(DIHE)=563.033 E(IMPR)=13.492 E(VDW )=1960.431 E(ELEC)=-27857.485 | | E(HARM)=7.540 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=62.180 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24394.103 grad(E)=1.523 E(BOND)=690.372 E(ANGL)=169.527 | | E(DIHE)=563.077 E(IMPR)=14.479 E(VDW )=1958.301 E(ELEC)=-27861.647 | | E(HARM)=8.278 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=61.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24403.325 grad(E)=1.689 E(BOND)=692.395 E(ANGL)=169.654 | | E(DIHE)=563.675 E(IMPR)=17.115 E(VDW )=1954.932 E(ELEC)=-27873.361 | | E(HARM)=10.430 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=60.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24404.612 grad(E)=1.205 E(BOND)=689.526 E(ANGL)=168.786 | | E(DIHE)=563.508 E(IMPR)=16.389 E(VDW )=1955.731 E(ELEC)=-27870.316 | | E(HARM)=9.801 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=60.431 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24413.507 grad(E)=0.984 E(BOND)=687.628 E(ANGL)=169.421 | | E(DIHE)=563.569 E(IMPR)=17.625 E(VDW )=1955.194 E(ELEC)=-27879.548 | | E(HARM)=10.995 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=60.157 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24414.759 grad(E)=1.348 E(BOND)=688.876 E(ANGL)=170.519 | | E(DIHE)=563.614 E(IMPR)=18.334 E(VDW )=1954.997 E(ELEC)=-27884.549 | | E(HARM)=11.727 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=60.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24423.628 grad(E)=1.257 E(BOND)=685.604 E(ANGL)=171.582 | | E(DIHE)=563.700 E(IMPR)=20.462 E(VDW )=1955.045 E(ELEC)=-27896.714 | | E(HARM)=14.218 E(CDIH)=2.086 E(NCS )=0.000 E(NOE )=60.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24423.754 grad(E)=1.128 E(BOND)=685.279 E(ANGL)=171.256 | | E(DIHE)=563.688 E(IMPR)=20.227 E(VDW )=1955.011 E(ELEC)=-27895.433 | | E(HARM)=13.929 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=60.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24431.858 grad(E)=0.942 E(BOND)=683.364 E(ANGL)=170.670 | | E(DIHE)=563.954 E(IMPR)=21.567 E(VDW )=1954.573 E(ELEC)=-27903.436 | | E(HARM)=15.751 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=60.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24432.558 grad(E)=1.221 E(BOND)=684.134 E(ANGL)=170.948 | | E(DIHE)=564.064 E(IMPR)=22.118 E(VDW )=1954.470 E(ELEC)=-27906.549 | | E(HARM)=16.529 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=60.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24439.989 grad(E)=1.201 E(BOND)=685.472 E(ANGL)=172.683 | | E(DIHE)=564.276 E(IMPR)=24.271 E(VDW )=1952.571 E(ELEC)=-27920.246 | | E(HARM)=19.675 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=59.597 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24440.146 grad(E)=1.043 E(BOND)=684.538 E(ANGL)=172.243 | | E(DIHE)=564.246 E(IMPR)=23.986 E(VDW )=1952.786 E(ELEC)=-27918.511 | | E(HARM)=19.246 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=59.680 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24447.487 grad(E)=0.853 E(BOND)=682.870 E(ANGL)=174.553 | | E(DIHE)=564.613 E(IMPR)=25.305 E(VDW )=1950.178 E(ELEC)=-27927.291 | | E(HARM)=21.553 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=59.307 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24448.303 grad(E)=1.136 E(BOND)=683.562 E(ANGL)=176.229 | | E(DIHE)=564.790 E(IMPR)=25.943 E(VDW )=1949.052 E(ELEC)=-27931.326 | | E(HARM)=22.702 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=59.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24454.467 grad(E)=1.330 E(BOND)=684.880 E(ANGL)=181.044 | | E(DIHE)=565.262 E(IMPR)=27.512 E(VDW )=1944.578 E(ELEC)=-27944.588 | | E(HARM)=26.368 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=58.813 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24454.832 grad(E)=1.061 E(BOND)=683.623 E(ANGL)=179.804 | | E(DIHE)=565.168 E(IMPR)=27.197 E(VDW )=1945.394 E(ELEC)=-27942.052 | | E(HARM)=25.622 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=58.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24461.260 grad(E)=0.824 E(BOND)=682.587 E(ANGL)=182.000 | | E(DIHE)=565.701 E(IMPR)=28.176 E(VDW )=1941.982 E(ELEC)=-27949.847 | | E(HARM)=28.308 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=58.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24461.361 grad(E)=0.926 E(BOND)=682.953 E(ANGL)=182.483 | | E(DIHE)=565.779 E(IMPR)=28.322 E(VDW )=1941.523 E(ELEC)=-27950.951 | | E(HARM)=28.714 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=58.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24466.380 grad(E)=0.838 E(BOND)=681.293 E(ANGL)=185.705 | | E(DIHE)=566.396 E(IMPR)=29.257 E(VDW )=1938.895 E(ELEC)=-27959.215 | | E(HARM)=31.334 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=58.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24466.380 grad(E)=0.845 E(BOND)=681.307 E(ANGL)=185.743 | | E(DIHE)=566.402 E(IMPR)=29.265 E(VDW )=1938.873 E(ELEC)=-27959.288 | | E(HARM)=31.358 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=58.648 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24470.316 grad(E)=0.835 E(BOND)=680.264 E(ANGL)=188.633 | | E(DIHE)=566.759 E(IMPR)=30.002 E(VDW )=1937.154 E(ELEC)=-27966.346 | | E(HARM)=33.576 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=58.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24470.331 grad(E)=0.786 E(BOND)=680.160 E(ANGL)=188.415 | | E(DIHE)=566.738 E(IMPR)=29.957 E(VDW )=1937.249 E(ELEC)=-27965.937 | | E(HARM)=33.442 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24474.159 grad(E)=0.688 E(BOND)=678.629 E(ANGL)=189.070 | | E(DIHE)=567.090 E(IMPR)=30.469 E(VDW )=1936.102 E(ELEC)=-27970.168 | | E(HARM)=35.139 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=58.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24474.211 grad(E)=0.771 E(BOND)=678.693 E(ANGL)=189.272 | | E(DIHE)=567.137 E(IMPR)=30.540 E(VDW )=1935.961 E(ELEC)=-27970.722 | | E(HARM)=35.373 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=57.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24477.372 grad(E)=0.900 E(BOND)=680.148 E(ANGL)=190.550 | | E(DIHE)=567.499 E(IMPR)=31.029 E(VDW )=1934.569 E(ELEC)=-27977.257 | | E(HARM)=37.193 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=57.599 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24477.440 grad(E)=0.787 E(BOND)=679.671 E(ANGL)=190.280 | | E(DIHE)=567.451 E(IMPR)=30.963 E(VDW )=1934.736 E(ELEC)=-27976.428 | | E(HARM)=36.951 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=57.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24481.233 grad(E)=0.610 E(BOND)=679.389 E(ANGL)=191.541 | | E(DIHE)=567.755 E(IMPR)=31.623 E(VDW )=1933.461 E(ELEC)=-27982.046 | | E(HARM)=38.661 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=57.198 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24481.335 grad(E)=0.709 E(BOND)=679.727 E(ANGL)=191.927 | | E(DIHE)=567.815 E(IMPR)=31.759 E(VDW )=1933.231 E(ELEC)=-27983.130 | | E(HARM)=39.010 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=57.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24484.088 grad(E)=0.804 E(BOND)=679.305 E(ANGL)=193.469 | | E(DIHE)=568.210 E(IMPR)=32.564 E(VDW )=1931.958 E(ELEC)=-27988.407 | | E(HARM)=40.825 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=56.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24484.136 grad(E)=0.707 E(BOND)=679.104 E(ANGL)=193.222 | | E(DIHE)=568.163 E(IMPR)=32.467 E(VDW )=1932.098 E(ELEC)=-27987.796 | | E(HARM)=40.606 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=56.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24487.182 grad(E)=0.592 E(BOND)=678.882 E(ANGL)=194.215 | | E(DIHE)=568.513 E(IMPR)=33.095 E(VDW )=1930.770 E(ELEC)=-27992.270 | | E(HARM)=42.152 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=56.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24529.334 grad(E)=0.641 E(BOND)=678.882 E(ANGL)=194.215 | | E(DIHE)=568.513 E(IMPR)=33.095 E(VDW )=1930.770 E(ELEC)=-27992.270 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=56.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-24523.162 grad(E)=2.268 E(BOND)=683.300 E(ANGL)=196.384 | | E(DIHE)=568.723 E(IMPR)=34.135 E(VDW )=1928.976 E(ELEC)=-27994.372 | | E(HARM)=0.101 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=56.828 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24530.889 grad(E)=0.542 E(BOND)=677.891 E(ANGL)=194.207 | | E(DIHE)=568.572 E(IMPR)=33.408 E(VDW )=1930.193 E(ELEC)=-27992.919 | | E(HARM)=0.010 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=56.454 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24532.492 grad(E)=0.399 E(BOND)=677.866 E(ANGL)=194.741 | | E(DIHE)=568.590 E(IMPR)=33.848 E(VDW )=1929.549 E(ELEC)=-27994.828 | | E(HARM)=0.036 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=56.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-24532.893 grad(E)=0.569 E(BOND)=678.324 E(ANGL)=195.441 | | E(DIHE)=568.606 E(IMPR)=34.209 E(VDW )=1929.045 E(ELEC)=-27996.367 | | E(HARM)=0.073 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=56.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24535.214 grad(E)=0.570 E(BOND)=677.668 E(ANGL)=197.075 | | E(DIHE)=568.819 E(IMPR)=35.396 E(VDW )=1927.623 E(ELEC)=-27999.794 | | E(HARM)=0.221 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=56.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24535.273 grad(E)=0.668 E(BOND)=677.762 E(ANGL)=197.476 | | E(DIHE)=568.860 E(IMPR)=35.622 E(VDW )=1927.369 E(ELEC)=-28000.433 | | E(HARM)=0.260 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=56.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24538.125 grad(E)=0.559 E(BOND)=676.600 E(ANGL)=201.790 | | E(DIHE)=569.179 E(IMPR)=37.295 E(VDW )=1924.938 E(ELEC)=-28006.253 | | E(HARM)=0.606 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=56.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24538.245 grad(E)=0.678 E(BOND)=676.615 E(ANGL)=203.032 | | E(DIHE)=569.261 E(IMPR)=37.727 E(VDW )=1924.352 E(ELEC)=-28007.719 | | E(HARM)=0.723 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=56.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24540.761 grad(E)=0.789 E(BOND)=677.321 E(ANGL)=208.446 | | E(DIHE)=569.662 E(IMPR)=39.977 E(VDW )=1921.671 E(ELEC)=-28016.880 | | E(HARM)=1.463 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=56.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24540.818 grad(E)=0.683 E(BOND)=677.007 E(ANGL)=207.669 | | E(DIHE)=569.608 E(IMPR)=39.678 E(VDW )=1922.005 E(ELEC)=-28015.691 | | E(HARM)=1.349 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=56.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24543.421 grad(E)=0.624 E(BOND)=677.323 E(ANGL)=210.532 | | E(DIHE)=570.038 E(IMPR)=41.627 E(VDW )=1920.134 E(ELEC)=-28022.218 | | E(HARM)=2.191 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=55.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24543.422 grad(E)=0.628 E(BOND)=677.334 E(ANGL)=210.556 | | E(DIHE)=570.041 E(IMPR)=41.640 E(VDW )=1920.122 E(ELEC)=-28022.263 | | E(HARM)=2.198 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=55.613 | | 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= 0.0006 ----------------------- | Etotal =-24546.027 grad(E)=0.584 E(BOND)=677.828 E(ANGL)=212.319 | | E(DIHE)=570.298 E(IMPR)=42.991 E(VDW )=1918.799 E(ELEC)=-28027.707 | | E(HARM)=3.079 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=55.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24546.121 grad(E)=0.702 E(BOND)=678.253 E(ANGL)=212.841 | | E(DIHE)=570.358 E(IMPR)=43.308 E(VDW )=1918.509 E(ELEC)=-28028.964 | | E(HARM)=3.310 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=55.080 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24549.061 grad(E)=0.574 E(BOND)=678.700 E(ANGL)=213.962 | | E(DIHE)=570.649 E(IMPR)=44.705 E(VDW )=1917.766 E(ELEC)=-28035.358 | | E(HARM)=4.633 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=54.639 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24549.080 grad(E)=0.621 E(BOND)=678.875 E(ANGL)=214.119 | | E(DIHE)=570.676 E(IMPR)=44.829 E(VDW )=1917.708 E(ELEC)=-28035.916 | | E(HARM)=4.762 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=54.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24551.845 grad(E)=0.589 E(BOND)=678.157 E(ANGL)=214.719 | | E(DIHE)=571.025 E(IMPR)=45.589 E(VDW )=1917.060 E(ELEC)=-28040.139 | | E(HARM)=6.046 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=54.492 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24551.963 grad(E)=0.721 E(BOND)=678.337 E(ANGL)=215.002 | | E(DIHE)=571.116 E(IMPR)=45.788 E(VDW )=1916.913 E(ELEC)=-28041.216 | | E(HARM)=6.406 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=54.468 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24554.862 grad(E)=0.646 E(BOND)=677.868 E(ANGL)=216.173 | | E(DIHE)=571.425 E(IMPR)=46.422 E(VDW )=1916.453 E(ELEC)=-28047.368 | | E(HARM)=8.264 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=54.408 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24554.862 grad(E)=0.651 E(BOND)=677.876 E(ANGL)=216.185 | | E(DIHE)=571.427 E(IMPR)=46.426 E(VDW )=1916.451 E(ELEC)=-28047.411 | | E(HARM)=8.278 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=54.408 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24557.699 grad(E)=0.579 E(BOND)=676.787 E(ANGL)=216.604 | | E(DIHE)=571.824 E(IMPR)=46.665 E(VDW )=1915.725 E(ELEC)=-28051.069 | | E(HARM)=9.979 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=54.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24557.818 grad(E)=0.706 E(BOND)=676.883 E(ANGL)=216.832 | | E(DIHE)=571.926 E(IMPR)=46.734 E(VDW )=1915.558 E(ELEC)=-28051.994 | | E(HARM)=10.445 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=54.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24560.514 grad(E)=0.662 E(BOND)=677.008 E(ANGL)=217.908 | | E(DIHE)=572.425 E(IMPR)=46.854 E(VDW )=1914.210 E(ELEC)=-28057.676 | | E(HARM)=12.825 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=54.455 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24560.535 grad(E)=0.608 E(BOND)=676.869 E(ANGL)=217.769 | | E(DIHE)=572.384 E(IMPR)=46.841 E(VDW )=1914.310 E(ELEC)=-28057.223 | | E(HARM)=12.622 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=54.455 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24562.419 grad(E)=0.587 E(BOND)=677.725 E(ANGL)=218.241 | | E(DIHE)=572.767 E(IMPR)=46.965 E(VDW )=1913.116 E(ELEC)=-28061.004 | | E(HARM)=14.310 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=54.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24562.427 grad(E)=0.550 E(BOND)=677.598 E(ANGL)=218.184 | | E(DIHE)=572.743 E(IMPR)=46.956 E(VDW )=1913.186 E(ELEC)=-28060.771 | | E(HARM)=14.201 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=54.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24563.969 grad(E)=0.421 E(BOND)=676.934 E(ANGL)=218.804 | | E(DIHE)=573.052 E(IMPR)=47.081 E(VDW )=1911.810 E(ELEC)=-28062.819 | | E(HARM)=15.506 E(CDIH)=1.162 E(NCS )=0.000 E(NOE )=54.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24563.969 grad(E)=0.418 E(BOND)=676.932 E(ANGL)=218.798 | | E(DIHE)=573.051 E(IMPR)=47.081 E(VDW )=1911.817 E(ELEC)=-28062.808 | | E(HARM)=15.499 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=54.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24564.942 grad(E)=0.396 E(BOND)=676.228 E(ANGL)=219.839 | | E(DIHE)=573.161 E(IMPR)=47.162 E(VDW )=1910.919 E(ELEC)=-28064.210 | | E(HARM)=16.174 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=54.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24564.951 grad(E)=0.435 E(BOND)=676.211 E(ANGL)=219.972 | | E(DIHE)=573.173 E(IMPR)=47.171 E(VDW )=1910.824 E(ELEC)=-28064.360 | | E(HARM)=16.249 E(CDIH)=1.198 E(NCS )=0.000 E(NOE )=54.611 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24566.048 grad(E)=0.347 E(BOND)=675.708 E(ANGL)=221.046 | | E(DIHE)=573.331 E(IMPR)=47.353 E(VDW )=1909.829 E(ELEC)=-28066.131 | | E(HARM)=16.941 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=54.551 | | 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= 0.0001 ----------------------- | Etotal =-24566.060 grad(E)=0.383 E(BOND)=675.715 E(ANGL)=221.200 | | E(DIHE)=573.350 E(IMPR)=47.375 E(VDW )=1909.717 E(ELEC)=-28066.337 | | E(HARM)=17.025 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=54.545 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24566.879 grad(E)=0.405 E(BOND)=675.232 E(ANGL)=222.180 | | E(DIHE)=573.436 E(IMPR)=47.575 E(VDW )=1908.915 E(ELEC)=-28067.810 | | E(HARM)=17.576 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=54.694 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24566.880 grad(E)=0.390 E(BOND)=675.229 E(ANGL)=222.135 | | E(DIHE)=573.433 E(IMPR)=47.567 E(VDW )=1908.945 E(ELEC)=-28067.753 | | E(HARM)=17.553 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=54.688 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24567.870 grad(E)=0.327 E(BOND)=674.850 E(ANGL)=222.342 | | E(DIHE)=573.543 E(IMPR)=47.879 E(VDW )=1908.447 E(ELEC)=-28068.956 | | E(HARM)=17.998 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=54.791 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24567.913 grad(E)=0.398 E(BOND)=674.865 E(ANGL)=222.448 | | E(DIHE)=573.573 E(IMPR)=47.962 E(VDW )=1908.328 E(ELEC)=-28069.263 | | E(HARM)=18.117 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=54.820 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24568.666 grad(E)=0.445 E(BOND)=675.706 E(ANGL)=221.415 | | E(DIHE)=573.718 E(IMPR)=48.429 E(VDW )=1907.801 E(ELEC)=-28070.494 | | E(HARM)=18.644 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=54.804 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24568.724 grad(E)=0.342 E(BOND)=675.400 E(ANGL)=221.580 | | E(DIHE)=573.686 E(IMPR)=48.327 E(VDW )=1907.906 E(ELEC)=-28070.235 | | E(HARM)=18.527 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=54.806 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24569.375 grad(E)=0.306 E(BOND)=676.257 E(ANGL)=220.884 | | E(DIHE)=573.760 E(IMPR)=48.653 E(VDW )=1907.668 E(ELEC)=-28071.454 | | E(HARM)=18.805 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=54.768 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10359 -37.04276 -17.21178 velocity [A/ps] : -0.00809 -0.02618 -0.00682 ang. mom. [amu A/ps] : 41332.05695 161977.70024 16827.14528 kin. ener. [Kcal/mol] : 0.28350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10359 -37.04276 -17.21178 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22804.797 E(kin)=1783.383 temperature=100.553 | | Etotal =-24588.180 grad(E)=0.343 E(BOND)=676.257 E(ANGL)=220.884 | | E(DIHE)=573.760 E(IMPR)=48.653 E(VDW )=1907.668 E(ELEC)=-28071.454 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=54.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20722.567 E(kin)=1463.409 temperature=82.512 | | Etotal =-22185.976 grad(E)=16.632 E(BOND)=1237.512 E(ANGL)=695.248 | | E(DIHE)=594.301 E(IMPR)=76.867 E(VDW )=1917.794 E(ELEC)=-27211.969 | | E(HARM)=439.132 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=61.658 | | 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)=-21594.757 E(kin)=1433.724 temperature=80.838 | | Etotal =-23028.480 grad(E)=12.950 E(BOND)=1013.855 E(ANGL)=528.351 | | E(DIHE)=581.393 E(IMPR)=63.428 E(VDW )=1964.070 E(ELEC)=-27602.026 | | E(HARM)=359.866 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=58.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=672.116 E(kin)=184.800 temperature=10.420 | | Etotal =589.458 grad(E)=2.581 E(BOND)=114.612 E(ANGL)=110.143 | | E(DIHE)=5.550 E(IMPR)=8.926 E(VDW )=46.212 E(ELEC)=302.208 | | E(HARM)=147.191 E(CDIH)=0.843 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 | ------------------------------------------------------------------------------- NBONDS: found 787035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21055.242 E(kin)=1794.605 temperature=101.186 | | Etotal =-22849.847 grad(E)=15.438 E(BOND)=1027.629 E(ANGL)=623.764 | | E(DIHE)=607.687 E(IMPR)=71.436 E(VDW )=2004.969 E(ELEC)=-27634.509 | | E(HARM)=385.784 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=58.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20816.787 E(kin)=1841.466 temperature=103.828 | | Etotal =-22658.253 grad(E)=14.741 E(BOND)=1087.844 E(ANGL)=613.918 | | E(DIHE)=603.305 E(IMPR)=78.652 E(VDW )=1948.719 E(ELEC)=-27485.036 | | E(HARM)=429.654 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=60.060 | | 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)=153.283 E(kin)=154.007 temperature=8.683 | | Etotal =225.078 grad(E)=1.910 E(BOND)=103.112 E(ANGL)=81.837 | | E(DIHE)=4.654 E(IMPR)=3.375 E(VDW )=25.992 E(ELEC)=130.851 | | E(HARM)=35.504 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.886 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21205.772 E(kin)=1637.595 temperature=92.333 | | Etotal =-22843.367 grad(E)=13.845 E(BOND)=1050.849 E(ANGL)=571.134 | | E(DIHE)=592.349 E(IMPR)=71.040 E(VDW )=1956.394 E(ELEC)=-27543.531 | | E(HARM)=394.760 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=59.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=623.640 E(kin)=265.515 temperature=14.971 | | Etotal =483.040 grad(E)=2.441 E(BOND)=115.120 E(ANGL)=106.042 | | E(DIHE)=12.094 E(IMPR)=10.172 E(VDW )=38.269 E(ELEC)=240.099 | | E(HARM)=112.607 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20921.352 E(kin)=1790.132 temperature=100.934 | | Etotal =-22711.484 grad(E)=14.261 E(BOND)=1108.393 E(ANGL)=563.878 | | E(DIHE)=608.138 E(IMPR)=65.695 E(VDW )=1945.924 E(ELEC)=-27479.963 | | E(HARM)=415.292 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=57.040 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20975.010 E(kin)=1751.481 temperature=98.755 | | Etotal =-22726.492 grad(E)=14.406 E(BOND)=1086.305 E(ANGL)=591.733 | | E(DIHE)=607.694 E(IMPR)=66.269 E(VDW )=1993.878 E(ELEC)=-27549.523 | | E(HARM)=413.374 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=59.268 | | 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)=52.341 E(kin)=108.993 temperature=6.145 | | Etotal =111.767 grad(E)=1.394 E(BOND)=95.306 E(ANGL)=51.313 | | E(DIHE)=1.207 E(IMPR)=1.299 E(VDW )=16.515 E(ELEC)=53.459 | | E(HARM)=14.343 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.136 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21128.851 E(kin)=1675.557 temperature=94.474 | | Etotal =-22804.408 grad(E)=14.032 E(BOND)=1062.668 E(ANGL)=578.001 | | E(DIHE)=597.464 E(IMPR)=69.450 E(VDW )=1968.889 E(ELEC)=-27545.528 | | E(HARM)=400.965 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=59.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=521.566 E(kin)=232.036 temperature=13.083 | | Etotal =403.424 grad(E)=2.166 E(BOND)=110.191 E(ANGL)=92.025 | | E(DIHE)=12.261 E(IMPR)=8.637 E(VDW )=37.141 E(ELEC)=198.475 | | E(HARM)=92.732 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=2.372 | | 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 786765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21015.248 E(kin)=1778.279 temperature=100.266 | | Etotal =-22793.528 grad(E)=14.300 E(BOND)=1023.307 E(ANGL)=573.537 | | E(DIHE)=594.960 E(IMPR)=66.871 E(VDW )=2005.517 E(ELEC)=-27535.823 | | E(HARM)=412.706 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=60.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20957.416 E(kin)=1790.799 temperature=100.972 | | Etotal =-22748.214 grad(E)=14.465 E(BOND)=1062.881 E(ANGL)=595.046 | | E(DIHE)=601.704 E(IMPR)=68.794 E(VDW )=1969.757 E(ELEC)=-27528.773 | | E(HARM)=417.896 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=60.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.699 E(kin)=71.758 temperature=4.046 | | Etotal =73.099 grad(E)=0.701 E(BOND)=63.867 E(ANGL)=26.140 | | E(DIHE)=4.099 E(IMPR)=1.370 E(VDW )=34.058 E(ELEC)=73.180 | | E(HARM)=4.022 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21085.992 E(kin)=1704.367 temperature=96.098 | | Etotal =-22790.360 grad(E)=14.140 E(BOND)=1062.721 E(ANGL)=582.262 | | E(DIHE)=598.524 E(IMPR)=69.286 E(VDW )=1969.106 E(ELEC)=-27541.340 | | E(HARM)=405.197 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=59.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=457.929 E(kin)=210.138 temperature=11.848 | | Etotal =352.124 grad(E)=1.917 E(BOND)=100.630 E(ANGL)=81.097 | | E(DIHE)=10.969 E(IMPR)=7.517 E(VDW )=36.397 E(ELEC)=175.885 | | E(HARM)=80.667 E(CDIH)=0.987 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10495 -37.04351 -17.21198 velocity [A/ps] : -0.01815 0.00964 0.00711 ang. mom. [amu A/ps] : -6373.98938 115797.04303 13636.33710 kin. ener. [Kcal/mol] : 0.16822 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10495 -37.04351 -17.21198 velocity [A/ps] : -0.01707 -0.01825 0.00974 ang. mom. [amu A/ps] :-157112.41470 -86241.04917 41595.04910 kin. ener. [Kcal/mol] : 0.25570 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10495 -37.04351 -17.21198 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19648.370 E(kin)=3557.864 temperature=200.605 | | Etotal =-23206.233 grad(E)=13.918 E(BOND)=1023.307 E(ANGL)=573.537 | | E(DIHE)=594.960 E(IMPR)=66.871 E(VDW )=2005.517 E(ELEC)=-27535.823 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=60.250 | | 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 786099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17049.990 E(kin)=3274.973 temperature=184.655 | | Etotal =-20324.964 grad(E)=22.742 E(BOND)=1825.683 E(ANGL)=1029.860 | | E(DIHE)=611.702 E(IMPR)=85.653 E(VDW )=1910.710 E(ELEC)=-26711.596 | | E(HARM)=846.860 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=67.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18115.458 E(kin)=3118.171 temperature=175.813 | | Etotal =-21233.629 grad(E)=20.206 E(BOND)=1517.167 E(ANGL)=912.094 | | E(DIHE)=602.358 E(IMPR)=74.377 E(VDW )=2010.736 E(ELEC)=-27126.794 | | E(HARM)=704.137 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=65.690 | | 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 50 steps ----------------------- | E(kin)+E(total)=845.376 E(kin)=218.364 temperature=12.312 | | Etotal =725.738 grad(E)=1.778 E(BOND)=140.094 E(ANGL)=116.853 | | E(DIHE)=4.591 E(IMPR)=5.568 E(VDW )=101.255 E(ELEC)=349.555 | | E(HARM)=282.223 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17310.158 E(kin)=3586.884 temperature=202.241 | | Etotal =-20897.042 grad(E)=22.192 E(BOND)=1622.367 E(ANGL)=1017.602 | | E(DIHE)=620.033 E(IMPR)=82.368 E(VDW )=2079.057 E(ELEC)=-27136.683 | | E(HARM)=745.649 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=63.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17112.581 E(kin)=3600.356 temperature=203.001 | | Etotal =-20712.936 grad(E)=21.813 E(BOND)=1658.509 E(ANGL)=1002.430 | | E(DIHE)=618.011 E(IMPR)=86.459 E(VDW )=2022.513 E(ELEC)=-26950.369 | | E(HARM)=778.785 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=63.735 | | 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)=115.184 E(kin)=124.358 temperature=7.012 | | Etotal =179.478 grad(E)=1.026 E(BOND)=114.323 E(ANGL)=69.810 | | E(DIHE)=2.904 E(IMPR)=3.289 E(VDW )=49.298 E(ELEC)=148.376 | | E(HARM)=22.133 E(CDIH)=1.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17614.019 E(kin)=3359.263 temperature=189.407 | | Etotal =-20973.283 grad(E)=21.010 E(BOND)=1587.838 E(ANGL)=957.262 | | E(DIHE)=610.185 E(IMPR)=80.418 E(VDW )=2016.625 E(ELEC)=-27038.581 | | E(HARM)=741.461 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=64.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=784.477 E(kin)=299.499 temperature=16.887 | | Etotal =589.266 grad(E)=1.659 E(BOND)=146.090 E(ANGL)=106.321 | | E(DIHE)=8.718 E(IMPR)=7.576 E(VDW )=79.851 E(ELEC)=282.636 | | E(HARM)=203.624 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17201.748 E(kin)=3499.211 temperature=197.298 | | Etotal =-20700.959 grad(E)=21.752 E(BOND)=1618.600 E(ANGL)=1011.188 | | E(DIHE)=623.752 E(IMPR)=80.939 E(VDW )=2014.263 E(ELEC)=-26910.155 | | E(HARM)=779.875 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=72.557 | | 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)=-17282.576 E(kin)=3525.752 temperature=198.794 | | Etotal =-20808.328 grad(E)=21.526 E(BOND)=1630.427 E(ANGL)=994.857 | | E(DIHE)=624.428 E(IMPR)=81.633 E(VDW )=2022.702 E(ELEC)=-27016.486 | | E(HARM)=782.235 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=64.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.999 E(kin)=100.686 temperature=5.677 | | Etotal =115.376 grad(E)=0.945 E(BOND)=106.157 E(ANGL)=56.486 | | E(DIHE)=1.187 E(IMPR)=1.887 E(VDW )=17.545 E(ELEC)=75.884 | | E(HARM)=25.107 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=4.429 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17503.538 E(kin)=3414.759 temperature=192.536 | | Etotal =-20918.298 grad(E)=21.182 E(BOND)=1602.034 E(ANGL)=969.793 | | E(DIHE)=614.932 E(IMPR)=80.823 E(VDW )=2018.651 E(ELEC)=-27031.216 | | E(HARM)=755.052 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=64.728 | | 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 150 steps ----------------------- | E(kin)+E(total)=660.041 E(kin)=263.322 temperature=14.847 | | Etotal =491.908 grad(E)=1.481 E(BOND)=135.602 E(ANGL)=94.413 | | E(DIHE)=9.809 E(IMPR)=6.307 E(VDW )=66.042 E(ELEC)=235.124 | | E(HARM)=167.993 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17358.992 E(kin)=3791.760 temperature=213.793 | | Etotal =-21150.752 grad(E)=19.905 E(BOND)=1459.479 E(ANGL)=894.940 | | E(DIHE)=614.524 E(IMPR)=78.019 E(VDW )=2032.351 E(ELEC)=-27051.776 | | E(HARM)=740.092 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=72.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17229.306 E(kin)=3580.917 temperature=201.905 | | Etotal =-20810.224 grad(E)=21.557 E(BOND)=1623.129 E(ANGL)=1000.775 | | E(DIHE)=618.878 E(IMPR)=79.726 E(VDW )=2062.162 E(ELEC)=-27035.726 | | E(HARM)=766.532 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=67.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.754 E(kin)=93.600 temperature=5.277 | | Etotal =117.428 grad(E)=0.851 E(BOND)=100.748 E(ANGL)=48.620 | | E(DIHE)=2.273 E(IMPR)=3.611 E(VDW )=18.882 E(ELEC)=90.365 | | E(HARM)=10.167 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17434.980 E(kin)=3456.299 temperature=194.878 | | Etotal =-20891.279 grad(E)=21.276 E(BOND)=1607.308 E(ANGL)=977.539 | | E(DIHE)=615.919 E(IMPR)=80.549 E(VDW )=2029.528 E(ELEC)=-27032.344 | | E(HARM)=757.922 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=65.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=584.284 E(kin)=243.661 temperature=13.738 | | Etotal =432.571 grad(E)=1.361 E(BOND)=128.109 E(ANGL)=86.350 | | E(DIHE)=8.739 E(IMPR)=5.773 E(VDW )=60.953 E(ELEC)=208.585 | | E(HARM)=145.659 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=4.053 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10276 -37.04366 -17.21013 velocity [A/ps] : 0.01903 -0.02999 0.01438 ang. mom. [amu A/ps] : 158567.19590 170961.17095 -37685.81423 kin. ener. [Kcal/mol] : 0.52212 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10276 -37.04366 -17.21013 velocity [A/ps] : 0.00229 0.00197 0.02047 ang. mom. [amu A/ps] : 593780.48943 -7241.27103 290340.07407 kin. ener. [Kcal/mol] : 0.15220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10276 -37.04366 -17.21013 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16604.852 E(kin)=5285.991 temperature=298.043 | | Etotal =-21890.843 grad(E)=19.404 E(BOND)=1459.479 E(ANGL)=894.940 | | E(DIHE)=614.524 E(IMPR)=78.019 E(VDW )=2032.351 E(ELEC)=-27051.776 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=72.048 | | 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 785878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13226.788 E(kin)=5066.374 temperature=285.660 | | Etotal =-18293.162 grad(E)=27.445 E(BOND)=2384.147 E(ANGL)=1451.163 | | E(DIHE)=628.148 E(IMPR)=103.254 E(VDW )=1935.726 E(ELEC)=-26125.982 | | E(HARM)=1251.311 E(CDIH)=9.058 E(NCS )=0.000 E(NOE )=70.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14633.837 E(kin)=4764.583 temperature=268.644 | | Etotal =-19398.420 grad(E)=25.078 E(BOND)=2033.955 E(ANGL)=1286.555 | | E(DIHE)=622.182 E(IMPR)=87.609 E(VDW )=2043.154 E(ELEC)=-26589.076 | | E(HARM)=1035.496 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=72.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1109.813 E(kin)=268.161 temperature=15.120 | | Etotal =961.908 grad(E)=1.755 E(BOND)=166.166 E(ANGL)=146.273 | | E(DIHE)=3.961 E(IMPR)=10.387 E(VDW )=94.331 E(ELEC)=386.285 | | E(HARM)=423.074 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=4.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13559.208 E(kin)=5378.593 temperature=303.264 | | Etotal =-18937.801 grad(E)=27.096 E(BOND)=2195.129 E(ANGL)=1424.409 | | E(DIHE)=630.373 E(IMPR)=97.896 E(VDW )=2119.355 E(ELEC)=-26610.470 | | E(HARM)=1128.979 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=65.496 | | 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)=-13295.142 E(kin)=5384.981 temperature=303.624 | | Etotal =-18680.123 grad(E)=26.836 E(BOND)=2227.430 E(ANGL)=1417.025 | | E(DIHE)=634.368 E(IMPR)=99.499 E(VDW )=2003.696 E(ELEC)=-26286.179 | | E(HARM)=1146.682 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=67.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.795 E(kin)=134.551 temperature=7.586 | | Etotal =219.048 grad(E)=0.907 E(BOND)=128.906 E(ANGL)=75.229 | | E(DIHE)=5.518 E(IMPR)=3.159 E(VDW )=57.345 E(ELEC)=202.246 | | E(HARM)=30.732 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13964.489 E(kin)=5074.782 temperature=286.134 | | Etotal =-19039.272 grad(E)=25.957 E(BOND)=2130.692 E(ANGL)=1351.790 | | E(DIHE)=628.275 E(IMPR)=93.554 E(VDW )=2023.425 E(ELEC)=-26437.628 | | E(HARM)=1091.089 E(CDIH)=9.649 E(NCS )=0.000 E(NOE )=69.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1036.650 E(kin)=375.807 temperature=21.189 | | Etotal =784.610 grad(E)=1.650 E(BOND)=177.403 E(ANGL)=133.354 | | E(DIHE)=7.758 E(IMPR)=9.710 E(VDW )=80.515 E(ELEC)=343.506 | | E(HARM)=305.055 E(CDIH)=2.385 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 | ------------------------------------------------------------------------------- NBONDS: found 785954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13385.240 E(kin)=5213.519 temperature=293.957 | | Etotal =-18598.759 grad(E)=27.114 E(BOND)=2223.042 E(ANGL)=1402.625 | | E(DIHE)=642.373 E(IMPR)=94.661 E(VDW )=2031.244 E(ELEC)=-26260.816 | | E(HARM)=1182.497 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=74.353 | | 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)=-13523.046 E(kin)=5287.030 temperature=298.101 | | Etotal =-18810.076 grad(E)=26.515 E(BOND)=2186.177 E(ANGL)=1396.087 | | E(DIHE)=639.012 E(IMPR)=92.299 E(VDW )=2098.357 E(ELEC)=-26452.747 | | E(HARM)=1150.757 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=70.304 | | 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)=75.781 E(kin)=109.402 temperature=6.168 | | Etotal =142.255 grad(E)=0.879 E(BOND)=126.652 E(ANGL)=66.859 | | E(DIHE)=4.402 E(IMPR)=2.517 E(VDW )=20.520 E(ELEC)=94.529 | | E(HARM)=29.500 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=7.281 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13817.342 E(kin)=5145.531 temperature=290.123 | | Etotal =-18962.873 grad(E)=26.143 E(BOND)=2149.187 E(ANGL)=1366.556 | | E(DIHE)=631.854 E(IMPR)=93.136 E(VDW )=2048.402 E(ELEC)=-26442.668 | | E(HARM)=1110.978 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=70.023 | | 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 150 steps ----------------------- | E(kin)+E(total)=872.724 E(kin)=328.868 temperature=18.543 | | Etotal =654.849 grad(E)=1.464 E(BOND)=164.354 E(ANGL)=117.395 | | E(DIHE)=8.497 E(IMPR)=8.082 E(VDW )=75.563 E(ELEC)=285.821 | | E(HARM)=251.238 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=6.026 | | 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 786110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13613.593 E(kin)=5585.334 temperature=314.921 | | Etotal =-19198.927 grad(E)=25.190 E(BOND)=1995.573 E(ANGL)=1328.681 | | E(DIHE)=635.039 E(IMPR)=91.069 E(VDW )=2029.285 E(ELEC)=-26442.521 | | E(HARM)=1083.948 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=74.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13452.602 E(kin)=5367.245 temperature=302.624 | | Etotal =-18819.847 grad(E)=26.576 E(BOND)=2182.047 E(ANGL)=1402.143 | | E(DIHE)=639.275 E(IMPR)=94.087 E(VDW )=2025.248 E(ELEC)=-26418.110 | | E(HARM)=1174.978 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=71.205 | | 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)=65.292 E(kin)=87.726 temperature=4.946 | | Etotal =125.798 grad(E)=0.682 E(BOND)=124.770 E(ANGL)=52.977 | | E(DIHE)=5.163 E(IMPR)=1.705 E(VDW )=22.477 E(ELEC)=118.354 | | E(HARM)=36.461 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13726.157 E(kin)=5200.960 temperature=293.248 | | Etotal =-18927.117 grad(E)=26.251 E(BOND)=2157.402 E(ANGL)=1375.452 | | E(DIHE)=633.709 E(IMPR)=93.373 E(VDW )=2042.614 E(ELEC)=-26436.528 | | E(HARM)=1126.978 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=70.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=772.817 E(kin)=303.738 temperature=17.126 | | Etotal =573.945 grad(E)=1.326 E(BOND)=156.056 E(ANGL)=106.185 | | E(DIHE)=8.435 E(IMPR)=7.063 E(VDW )=67.151 E(ELEC)=254.726 | | E(HARM)=220.092 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=5.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10564 -37.04281 -17.21052 velocity [A/ps] : 0.01502 0.01459 -0.01538 ang. mom. [amu A/ps] : -69575.09274 -75135.49936 143586.22669 kin. ener. [Kcal/mol] : 0.24006 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10564 -37.04281 -17.21052 velocity [A/ps] : -0.01996 -0.03115 0.02287 ang. mom. [amu A/ps] : 215560.62812 142309.51465 450038.89541 kin. ener. [Kcal/mol] : 0.67281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10564 -37.04281 -17.21052 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13300.300 E(kin)=6982.574 temperature=393.702 | | Etotal =-20282.875 grad(E)=24.694 E(BOND)=1995.573 E(ANGL)=1328.681 | | E(DIHE)=635.039 E(IMPR)=91.069 E(VDW )=2029.285 E(ELEC)=-26442.521 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=74.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9413.942 E(kin)=6875.322 temperature=387.655 | | Etotal =-16289.264 grad(E)=31.675 E(BOND)=2896.512 E(ANGL)=1847.917 | | E(DIHE)=644.677 E(IMPR)=113.879 E(VDW )=1866.806 E(ELEC)=-25405.776 | | E(HARM)=1664.567 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=69.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11075.804 E(kin)=6454.756 temperature=363.942 | | Etotal =-17530.560 grad(E)=29.404 E(BOND)=2573.002 E(ANGL)=1669.218 | | E(DIHE)=642.264 E(IMPR)=102.010 E(VDW )=2043.705 E(ELEC)=-26002.067 | | E(HARM)=1352.694 E(CDIH)=12.945 E(NCS )=0.000 E(NOE )=75.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1283.120 E(kin)=288.057 temperature=16.242 | | Etotal =1133.544 grad(E)=1.571 E(BOND)=177.953 E(ANGL)=148.113 | | E(DIHE)=3.758 E(IMPR)=9.398 E(VDW )=125.075 E(ELEC)=427.642 | | E(HARM)=556.828 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=2.933 | | 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 784501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9748.573 E(kin)=7161.306 temperature=403.780 | | Etotal =-16909.879 grad(E)=31.347 E(BOND)=2839.845 E(ANGL)=1816.752 | | E(DIHE)=639.558 E(IMPR)=121.728 E(VDW )=2068.468 E(ELEC)=-25948.754 | | E(HARM)=1468.682 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=71.902 | | 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)=-9434.951 E(kin)=7158.580 temperature=403.626 | | Etotal =-16593.531 grad(E)=31.223 E(BOND)=2806.222 E(ANGL)=1822.595 | | E(DIHE)=641.744 E(IMPR)=115.179 E(VDW )=1953.572 E(ELEC)=-25546.560 | | E(HARM)=1532.499 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=68.849 | | 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)=150.837 E(kin)=129.711 temperature=7.314 | | Etotal =232.365 grad(E)=0.623 E(BOND)=130.885 E(ANGL)=67.717 | | E(DIHE)=1.528 E(IMPR)=4.351 E(VDW )=54.287 E(ELEC)=191.909 | | E(HARM)=53.966 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10255.378 E(kin)=6806.668 temperature=383.784 | | Etotal =-17062.045 grad(E)=30.313 E(BOND)=2689.612 E(ANGL)=1745.907 | | E(DIHE)=642.004 E(IMPR)=108.595 E(VDW )=1998.639 E(ELEC)=-25774.313 | | E(HARM)=1442.596 E(CDIH)=12.656 E(NCS )=0.000 E(NOE )=72.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1227.873 E(kin)=416.825 temperature=23.502 | | Etotal =942.849 grad(E)=1.502 E(BOND)=194.928 E(ANGL)=138.357 | | E(DIHE)=2.880 E(IMPR)=9.849 E(VDW )=106.426 E(ELEC)=402.151 | | E(HARM)=405.669 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=5.357 | | 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 784811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9669.437 E(kin)=6969.878 temperature=392.986 | | Etotal =-16639.315 grad(E)=31.518 E(BOND)=2747.057 E(ANGL)=1889.800 | | E(DIHE)=631.618 E(IMPR)=106.289 E(VDW )=2069.546 E(ELEC)=-25706.596 | | E(HARM)=1533.255 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=74.468 | | 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)=-9771.305 E(kin)=7075.277 temperature=398.929 | | Etotal =-16846.582 grad(E)=30.861 E(BOND)=2762.736 E(ANGL)=1783.789 | | E(DIHE)=636.182 E(IMPR)=107.983 E(VDW )=2022.581 E(ELEC)=-25769.721 | | E(HARM)=1522.728 E(CDIH)=14.487 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 50 steps ----------------------- | E(kin)+E(total)=60.198 E(kin)=94.256 temperature=5.314 | | Etotal =118.479 grad(E)=0.605 E(BOND)=109.701 E(ANGL)=55.164 | | E(DIHE)=2.450 E(IMPR)=8.058 E(VDW )=36.158 E(ELEC)=109.201 | | E(HARM)=37.135 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10094.020 E(kin)=6896.204 temperature=388.832 | | Etotal =-16990.224 grad(E)=30.496 E(BOND)=2713.987 E(ANGL)=1758.534 | | E(DIHE)=640.064 E(IMPR)=108.391 E(VDW )=2006.620 E(ELEC)=-25772.783 | | E(HARM)=1469.307 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=72.390 | | 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 150 steps ----------------------- | E(kin)+E(total)=1028.784 E(kin)=367.183 temperature=20.703 | | Etotal =779.511 grad(E)=1.301 E(BOND)=174.731 E(ANGL)=118.723 | | E(DIHE)=3.881 E(IMPR)=9.295 E(VDW )=90.079 E(ELEC)=334.360 | | E(HARM)=334.063 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9857.637 E(kin)=7386.017 temperature=416.450 | | Etotal =-17243.653 grad(E)=29.631 E(BOND)=2621.510 E(ANGL)=1675.489 | | E(DIHE)=632.926 E(IMPR)=108.779 E(VDW )=2035.594 E(ELEC)=-25836.837 | | E(HARM)=1422.100 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=84.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9723.809 E(kin)=7134.163 temperature=402.249 | | Etotal =-16857.972 grad(E)=30.867 E(BOND)=2752.525 E(ANGL)=1794.796 | | E(DIHE)=631.591 E(IMPR)=109.096 E(VDW )=2046.164 E(ELEC)=-25807.309 | | E(HARM)=1521.399 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=80.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.554 E(kin)=82.118 temperature=4.630 | | Etotal =115.757 grad(E)=0.538 E(BOND)=130.025 E(ANGL)=59.310 | | E(DIHE)=2.485 E(IMPR)=4.285 E(VDW )=20.607 E(ELEC)=99.933 | | E(HARM)=42.411 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=3.623 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10001.467 E(kin)=6955.694 temperature=392.186 | | Etotal =-16957.161 grad(E)=30.589 E(BOND)=2723.621 E(ANGL)=1767.599 | | E(DIHE)=637.945 E(IMPR)=108.567 E(VDW )=2016.506 E(ELEC)=-25781.414 | | E(HARM)=1482.330 E(CDIH)=13.314 E(NCS )=0.000 E(NOE )=74.370 | | 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 200 steps ----------------------- | E(kin)+E(total)=905.783 E(kin)=336.780 temperature=18.989 | | Etotal =679.969 grad(E)=1.169 E(BOND)=165.540 E(ANGL)=108.154 | | E(DIHE)=5.128 E(IMPR)=8.335 E(VDW )=80.529 E(ELEC)=294.223 | | E(HARM)=290.959 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=6.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10439 -37.04001 -17.21052 velocity [A/ps] : 0.03955 -0.02730 0.01034 ang. mom. [amu A/ps] :-247461.19726-107744.94934 -58631.67858 kin. ener. [Kcal/mol] : 0.85910 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10439 -37.04001 -17.21052 velocity [A/ps] : 0.00015 0.01065 -0.01519 ang. mom. [amu A/ps] : 249635.15009 197023.63912 101110.39663 kin. ener. [Kcal/mol] : 0.12234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10439 -37.04001 -17.21052 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9831.627 E(kin)=8834.126 temperature=498.099 | | Etotal =-18665.754 grad(E)=29.093 E(BOND)=2621.510 E(ANGL)=1675.489 | | E(DIHE)=632.926 E(IMPR)=108.779 E(VDW )=2035.594 E(ELEC)=-25836.837 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=84.152 | | 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 785588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5492.084 E(kin)=8607.966 temperature=485.347 | | Etotal =-14100.050 grad(E)=35.488 E(BOND)=3428.306 E(ANGL)=2318.435 | | E(DIHE)=654.481 E(IMPR)=132.377 E(VDW )=1879.829 E(ELEC)=-24742.360 | | E(HARM)=2128.326 E(CDIH)=15.764 E(NCS )=0.000 E(NOE )=84.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7468.406 E(kin)=8151.176 temperature=459.592 | | Etotal =-15619.581 grad(E)=33.300 E(BOND)=3087.466 E(ANGL)=2081.230 | | E(DIHE)=644.651 E(IMPR)=111.369 E(VDW )=2047.240 E(ELEC)=-25332.012 | | E(HARM)=1646.392 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=79.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1439.932 E(kin)=290.433 temperature=16.376 | | Etotal =1331.252 grad(E)=1.588 E(BOND)=195.731 E(ANGL)=180.452 | | E(DIHE)=8.606 E(IMPR)=8.603 E(VDW )=133.807 E(ELEC)=447.624 | | E(HARM)=706.709 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=10.244 | | 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 784956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5807.054 E(kin)=8888.838 temperature=501.184 | | Etotal =-14695.892 grad(E)=35.478 E(BOND)=3394.443 E(ANGL)=2275.176 | | E(DIHE)=661.702 E(IMPR)=125.320 E(VDW )=2067.900 E(ELEC)=-25145.187 | | E(HARM)=1832.815 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=80.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5523.065 E(kin)=8928.332 temperature=503.411 | | Etotal =-14451.398 grad(E)=35.273 E(BOND)=3377.992 E(ANGL)=2283.019 | | E(DIHE)=662.292 E(IMPR)=127.947 E(VDW )=1907.922 E(ELEC)=-24789.380 | | E(HARM)=1886.430 E(CDIH)=14.990 E(NCS )=0.000 E(NOE )=77.390 | | 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)=159.513 E(kin)=127.840 temperature=7.208 | | Etotal =229.092 grad(E)=0.685 E(BOND)=119.794 E(ANGL)=74.125 | | E(DIHE)=3.610 E(IMPR)=8.100 E(VDW )=60.782 E(ELEC)=161.665 | | E(HARM)=96.958 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=6.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6495.736 E(kin)=8539.754 temperature=481.501 | | Etotal =-15035.489 grad(E)=34.287 E(BOND)=3232.729 E(ANGL)=2182.124 | | E(DIHE)=653.471 E(IMPR)=119.658 E(VDW )=1977.581 E(ELEC)=-25060.696 | | E(HARM)=1766.411 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=78.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1412.626 E(kin)=448.710 temperature=25.300 | | Etotal =1119.608 grad(E)=1.571 E(BOND)=217.789 E(ANGL)=170.905 | | E(DIHE)=11.016 E(IMPR)=11.769 E(VDW )=125.107 E(ELEC)=432.277 | | E(HARM)=518.482 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=8.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5739.370 E(kin)=8806.498 temperature=496.541 | | Etotal =-14545.868 grad(E)=35.276 E(BOND)=3284.246 E(ANGL)=2267.395 | | E(DIHE)=665.177 E(IMPR)=134.339 E(VDW )=2020.644 E(ELEC)=-24932.417 | | E(HARM)=1898.181 E(CDIH)=25.828 E(NCS )=0.000 E(NOE )=90.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5789.047 E(kin)=8853.913 temperature=499.215 | | Etotal =-14642.960 grad(E)=35.000 E(BOND)=3313.318 E(ANGL)=2225.102 | | E(DIHE)=662.613 E(IMPR)=126.052 E(VDW )=1989.376 E(ELEC)=-24977.603 | | E(HARM)=1913.769 E(CDIH)=15.434 E(NCS )=0.000 E(NOE )=88.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.840 E(kin)=93.310 temperature=5.261 | | Etotal =98.737 grad(E)=0.594 E(BOND)=112.663 E(ANGL)=66.309 | | E(DIHE)=2.426 E(IMPR)=5.238 E(VDW )=52.138 E(ELEC)=86.743 | | E(HARM)=38.624 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=3.225 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6260.173 E(kin)=8644.474 temperature=487.406 | | Etotal =-14904.646 grad(E)=34.525 E(BOND)=3259.592 E(ANGL)=2196.450 | | E(DIHE)=656.518 E(IMPR)=121.789 E(VDW )=1981.513 E(ELEC)=-25032.998 | | E(HARM)=1815.530 E(CDIH)=15.161 E(NCS )=0.000 E(NOE )=81.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1200.709 E(kin)=398.825 temperature=22.487 | | Etotal =934.436 grad(E)=1.370 E(BOND)=193.121 E(ANGL)=146.111 | | E(DIHE)=10.071 E(IMPR)=10.516 E(VDW )=106.638 E(ELEC)=358.634 | | E(HARM)=429.580 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=8.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6105.074 E(kin)=9092.473 temperature=512.666 | | Etotal =-15197.546 grad(E)=33.593 E(BOND)=3086.244 E(ANGL)=2146.861 | | E(DIHE)=643.636 E(IMPR)=132.534 E(VDW )=2053.522 E(ELEC)=-25155.410 | | E(HARM)=1792.142 E(CDIH)=17.927 E(NCS )=0.000 E(NOE )=84.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5890.782 E(kin)=8933.942 temperature=503.727 | | Etotal =-14824.724 grad(E)=34.835 E(BOND)=3299.105 E(ANGL)=2250.962 | | E(DIHE)=654.225 E(IMPR)=134.376 E(VDW )=2034.598 E(ELEC)=-25173.491 | | E(HARM)=1875.795 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=83.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.813 E(kin)=81.729 temperature=4.608 | | Etotal =146.858 grad(E)=0.500 E(BOND)=129.701 E(ANGL)=57.381 | | E(DIHE)=6.160 E(IMPR)=5.407 E(VDW )=40.249 E(ELEC)=143.462 | | E(HARM)=46.414 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6167.825 E(kin)=8716.841 temperature=491.486 | | Etotal =-14884.666 grad(E)=34.602 E(BOND)=3269.470 E(ANGL)=2210.078 | | E(DIHE)=655.945 E(IMPR)=124.936 E(VDW )=1994.784 E(ELEC)=-25068.121 | | E(HARM)=1830.597 E(CDIH)=15.433 E(NCS )=0.000 E(NOE )=82.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1053.404 E(kin)=369.699 temperature=20.845 | | Etotal =813.306 grad(E)=1.220 E(BOND)=180.195 E(ANGL)=131.877 | | E(DIHE)=9.303 E(IMPR)=10.952 E(VDW )=97.273 E(ELEC)=324.515 | | E(HARM)=373.662 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=8.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.01348 0.01870 -0.01336 ang. mom. [amu A/ps] :-496021.16800 135109.71475-521462.31424 kin. ener. [Kcal/mol] : 0.25237 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.05007 -0.00115 -0.01603 ang. mom. [amu A/ps] : 27947.29379 78521.91083 541914.55463 kin. ener. [Kcal/mol] : 0.98295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 785036 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)=-6771.610 E(kin)=8930.806 temperature=503.550 | | Etotal =-15702.416 grad(E)=33.091 E(BOND)=3086.244 E(ANGL)=2146.861 | | E(DIHE)=1930.909 E(IMPR)=132.534 E(VDW )=2053.522 E(ELEC)=-25155.410 | | E(HARM)=0.000 E(CDIH)=17.927 E(NCS )=0.000 E(NOE )=84.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5428.479 E(kin)=8667.777 temperature=488.720 | | Etotal =-14096.257 grad(E)=34.561 E(BOND)=3286.448 E(ANGL)=2411.064 | | E(DIHE)=1819.461 E(IMPR)=147.028 E(VDW )=1523.506 E(ELEC)=-23401.279 | | E(HARM)=0.000 E(CDIH)=14.929 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)=-6132.186 E(kin)=8695.397 temperature=490.277 | | Etotal =-14827.583 grad(E)=33.964 E(BOND)=3197.977 E(ANGL)=2306.275 | | E(DIHE)=1853.903 E(IMPR)=141.982 E(VDW )=1917.986 E(ELEC)=-24353.958 | | E(HARM)=0.000 E(CDIH)=19.622 E(NCS )=0.000 E(NOE )=88.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=437.240 E(kin)=99.559 temperature=5.614 | | Etotal =458.228 grad(E)=0.502 E(BOND)=93.837 E(ANGL)=70.391 | | E(DIHE)=26.667 E(IMPR)=6.646 E(VDW )=234.264 E(ELEC)=587.310 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=8.727 | | 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 779165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4479.482 E(kin)=8761.869 temperature=494.025 | | Etotal =-13241.350 grad(E)=35.648 E(BOND)=3288.328 E(ANGL)=2613.062 | | E(DIHE)=1848.282 E(IMPR)=172.825 E(VDW )=759.309 E(ELEC)=-22043.268 | | E(HARM)=0.000 E(CDIH)=12.974 E(NCS )=0.000 E(NOE )=107.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4914.802 E(kin)=8757.265 temperature=493.765 | | Etotal =-13672.067 grad(E)=35.041 E(BOND)=3293.452 E(ANGL)=2506.099 | | E(DIHE)=1819.804 E(IMPR)=166.629 E(VDW )=1063.405 E(ELEC)=-22635.326 | | E(HARM)=0.000 E(CDIH)=17.692 E(NCS )=0.000 E(NOE )=96.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=276.439 E(kin)=76.686 temperature=4.324 | | Etotal =278.676 grad(E)=0.402 E(BOND)=90.645 E(ANGL)=65.696 | | E(DIHE)=8.138 E(IMPR)=8.730 E(VDW )=204.115 E(ELEC)=408.366 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=10.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5523.494 E(kin)=8726.331 temperature=492.021 | | Etotal =-14249.825 grad(E)=34.503 E(BOND)=3245.714 E(ANGL)=2406.187 | | E(DIHE)=1836.853 E(IMPR)=154.306 E(VDW )=1490.696 E(ELEC)=-23494.642 | | E(HARM)=0.000 E(CDIH)=18.657 E(NCS )=0.000 E(NOE )=92.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=710.144 E(kin)=94.092 temperature=5.305 | | Etotal =691.101 grad(E)=0.705 E(BOND)=103.874 E(ANGL)=120.904 | | E(DIHE)=26.065 E(IMPR)=14.562 E(VDW )=480.467 E(ELEC)=997.132 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=10.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4047.116 E(kin)=8903.371 temperature=502.003 | | Etotal =-12950.487 grad(E)=35.875 E(BOND)=3226.772 E(ANGL)=2689.103 | | E(DIHE)=1837.710 E(IMPR)=177.554 E(VDW )=628.407 E(ELEC)=-21631.278 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=100.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4211.781 E(kin)=8818.279 temperature=497.206 | | Etotal =-13030.060 grad(E)=35.658 E(BOND)=3371.385 E(ANGL)=2616.294 | | E(DIHE)=1845.760 E(IMPR)=176.870 E(VDW )=662.630 E(ELEC)=-21816.152 | | E(HARM)=0.000 E(CDIH)=18.462 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 50 steps ----------------------- | E(kin)+E(total)=134.386 E(kin)=81.230 temperature=4.580 | | Etotal =136.179 grad(E)=0.371 E(BOND)=95.600 E(ANGL)=43.457 | | E(DIHE)=6.520 E(IMPR)=5.087 E(VDW )=53.762 E(ELEC)=145.944 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5086.256 E(kin)=8756.980 temperature=493.749 | | Etotal =-13843.236 grad(E)=34.888 E(BOND)=3287.605 E(ANGL)=2476.223 | | E(DIHE)=1839.822 E(IMPR)=161.827 E(VDW )=1214.674 E(ELEC)=-22935.146 | | E(HARM)=0.000 E(CDIH)=18.592 E(NCS )=0.000 E(NOE )=93.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=851.220 E(kin)=99.902 temperature=5.633 | | Etotal =809.459 grad(E)=0.821 E(BOND)=117.257 E(ANGL)=142.073 | | E(DIHE)=22.016 E(IMPR)=16.222 E(VDW )=554.291 E(ELEC)=1138.429 | | E(HARM)=0.000 E(CDIH)=4.679 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 | ------------------------------------------------------------------------------- NBONDS: found 760540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3883.590 E(kin)=8854.742 temperature=499.262 | | Etotal =-12738.333 grad(E)=36.176 E(BOND)=3396.162 E(ANGL)=2652.511 | | E(DIHE)=1831.634 E(IMPR)=173.339 E(VDW )=586.332 E(ELEC)=-21497.819 | | E(HARM)=0.000 E(CDIH)=23.338 E(NCS )=0.000 E(NOE )=96.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3937.691 E(kin)=8848.714 temperature=498.922 | | Etotal =-12786.405 grad(E)=35.871 E(BOND)=3394.831 E(ANGL)=2617.481 | | E(DIHE)=1836.818 E(IMPR)=178.908 E(VDW )=625.329 E(ELEC)=-21557.731 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=101.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.887 E(kin)=67.130 temperature=3.785 | | Etotal =86.147 grad(E)=0.316 E(BOND)=106.508 E(ANGL)=46.701 | | E(DIHE)=6.378 E(IMPR)=4.751 E(VDW )=21.509 E(ELEC)=92.427 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=14.470 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4799.115 E(kin)=8779.914 temperature=495.042 | | Etotal =-13579.029 grad(E)=35.134 E(BOND)=3314.411 E(ANGL)=2511.537 | | E(DIHE)=1839.071 E(IMPR)=166.097 E(VDW )=1067.338 E(ELEC)=-22590.792 | | E(HARM)=0.000 E(CDIH)=18.019 E(NCS )=0.000 E(NOE )=95.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=889.946 E(kin)=100.944 temperature=5.692 | | Etotal =838.266 grad(E)=0.843 E(BOND)=123.708 E(ANGL)=139.374 | | E(DIHE)=19.375 E(IMPR)=16.053 E(VDW )=543.754 E(ELEC)=1153.209 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=11.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3959.258 E(kin)=8960.945 temperature=505.250 | | Etotal =-12920.203 grad(E)=35.278 E(BOND)=3333.905 E(ANGL)=2581.226 | | E(DIHE)=1874.835 E(IMPR)=179.866 E(VDW )=669.848 E(ELEC)=-21678.927 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=101.601 | | 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)=-3940.434 E(kin)=8876.822 temperature=500.506 | | Etotal =-12817.256 grad(E)=35.828 E(BOND)=3387.261 E(ANGL)=2628.725 | | E(DIHE)=1849.451 E(IMPR)=173.175 E(VDW )=632.591 E(ELEC)=-21607.904 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=101.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.730 E(kin)=72.002 temperature=4.060 | | Etotal =73.501 grad(E)=0.365 E(BOND)=85.721 E(ANGL)=57.492 | | E(DIHE)=9.746 E(IMPR)=3.446 E(VDW )=42.334 E(ELEC)=74.518 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=7.325 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4627.379 E(kin)=8799.295 temperature=496.135 | | Etotal =-13426.674 grad(E)=35.273 E(BOND)=3328.981 E(ANGL)=2534.975 | | E(DIHE)=1841.147 E(IMPR)=167.513 E(VDW )=980.388 E(ELEC)=-22394.214 | | E(HARM)=0.000 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=96.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=867.037 E(kin)=103.398 temperature=5.830 | | Etotal =809.988 grad(E)=0.820 E(BOND)=120.672 E(ANGL)=135.641 | | E(DIHE)=18.345 E(IMPR)=14.716 E(VDW )=516.850 E(ELEC)=1104.352 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=10.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3774.317 E(kin)=8809.112 temperature=496.689 | | Etotal =-12583.429 grad(E)=35.669 E(BOND)=3459.230 E(ANGL)=2586.200 | | E(DIHE)=1881.871 E(IMPR)=197.103 E(VDW )=704.109 E(ELEC)=-21532.935 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=106.910 | | 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)=-3899.385 E(kin)=8841.821 temperature=498.533 | | Etotal =-12741.206 grad(E)=35.871 E(BOND)=3384.499 E(ANGL)=2619.459 | | E(DIHE)=1860.543 E(IMPR)=187.218 E(VDW )=679.785 E(ELEC)=-21585.962 | | E(HARM)=0.000 E(CDIH)=19.888 E(NCS )=0.000 E(NOE )=93.363 | | 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)=83.131 E(kin)=70.375 temperature=3.968 | | Etotal =118.700 grad(E)=0.489 E(BOND)=74.295 E(ANGL)=62.292 | | E(DIHE)=11.244 E(IMPR)=3.844 E(VDW )=13.113 E(ELEC)=88.765 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=10.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4506.046 E(kin)=8806.383 temperature=496.535 | | Etotal =-13312.430 grad(E)=35.372 E(BOND)=3338.234 E(ANGL)=2549.056 | | E(DIHE)=1844.380 E(IMPR)=170.797 E(VDW )=930.288 E(ELEC)=-22259.506 | | E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=95.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=837.389 E(kin)=99.930 temperature=5.634 | | Etotal =783.799 grad(E)=0.807 E(BOND)=116.116 E(ANGL)=130.269 | | E(DIHE)=18.809 E(IMPR)=15.390 E(VDW )=484.964 E(ELEC)=1052.793 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=10.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3844.363 E(kin)=8901.462 temperature=501.896 | | Etotal =-12745.825 grad(E)=35.758 E(BOND)=3374.106 E(ANGL)=2577.596 | | E(DIHE)=1866.028 E(IMPR)=183.202 E(VDW )=751.236 E(ELEC)=-21601.295 | | E(HARM)=0.000 E(CDIH)=23.040 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3830.881 E(kin)=8880.057 temperature=500.689 | | Etotal =-12710.938 grad(E)=35.849 E(BOND)=3379.714 E(ANGL)=2613.180 | | E(DIHE)=1858.396 E(IMPR)=181.528 E(VDW )=702.633 E(ELEC)=-21560.228 | | E(HARM)=0.000 E(CDIH)=19.343 E(NCS )=0.000 E(NOE )=94.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.562 E(kin)=66.428 temperature=3.745 | | Etotal =79.393 grad(E)=0.492 E(BOND)=71.732 E(ANGL)=64.613 | | E(DIHE)=10.434 E(IMPR)=8.555 E(VDW )=22.241 E(ELEC)=60.041 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4409.594 E(kin)=8816.908 temperature=497.128 | | Etotal =-13226.502 grad(E)=35.440 E(BOND)=3344.160 E(ANGL)=2558.216 | | E(DIHE)=1846.382 E(IMPR)=172.330 E(VDW )=897.766 E(ELEC)=-22159.609 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=95.748 | | 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 350 steps ----------------------- | E(kin)+E(total)=810.688 E(kin)=99.270 temperature=5.597 | | Etotal =756.161 grad(E)=0.787 E(BOND)=111.814 E(ANGL)=125.083 | | E(DIHE)=18.516 E(IMPR)=15.086 E(VDW )=456.080 E(ELEC)=1005.199 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=10.549 | | 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 738964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3633.299 E(kin)=8837.789 temperature=498.306 | | Etotal =-12471.088 grad(E)=36.543 E(BOND)=3543.869 E(ANGL)=2679.931 | | E(DIHE)=1873.441 E(IMPR)=195.852 E(VDW )=667.691 E(ELEC)=-21541.375 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=93.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.952 E(kin)=8843.718 temperature=498.640 | | Etotal =-12583.671 grad(E)=35.895 E(BOND)=3385.712 E(ANGL)=2643.779 | | E(DIHE)=1876.369 E(IMPR)=192.167 E(VDW )=660.098 E(ELEC)=-21453.873 | | E(HARM)=0.000 E(CDIH)=25.059 E(NCS )=0.000 E(NOE )=87.017 | | 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)=73.409 E(kin)=68.908 temperature=3.885 | | Etotal =99.598 grad(E)=0.492 E(BOND)=71.468 E(ANGL)=70.147 | | E(DIHE)=10.133 E(IMPR)=6.395 E(VDW )=77.824 E(ELEC)=105.106 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=5.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4325.889 E(kin)=8820.259 temperature=497.317 | | Etotal =-13146.148 grad(E)=35.497 E(BOND)=3349.354 E(ANGL)=2568.912 | | E(DIHE)=1850.130 E(IMPR)=174.810 E(VDW )=868.057 E(ELEC)=-22071.392 | | E(HARM)=0.000 E(CDIH)=19.324 E(NCS )=0.000 E(NOE )=94.657 | | 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 400 steps ----------------------- | E(kin)+E(total)=790.432 E(kin)=96.410 temperature=5.436 | | Etotal =739.422 grad(E)=0.772 E(BOND)=108.476 E(ANGL)=122.906 | | E(DIHE)=20.278 E(IMPR)=15.725 E(VDW )=434.676 E(ELEC)=969.525 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=10.490 | | 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 736960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3745.379 E(kin)=8793.237 temperature=495.794 | | Etotal =-12538.616 grad(E)=36.266 E(BOND)=3503.025 E(ANGL)=2675.419 | | E(DIHE)=1836.992 E(IMPR)=182.902 E(VDW )=682.833 E(ELEC)=-21531.836 | | E(HARM)=0.000 E(CDIH)=26.318 E(NCS )=0.000 E(NOE )=85.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.522 E(kin)=8879.239 temperature=500.643 | | Etotal =-12564.761 grad(E)=36.011 E(BOND)=3405.120 E(ANGL)=2653.679 | | E(DIHE)=1854.762 E(IMPR)=184.623 E(VDW )=702.341 E(ELEC)=-21490.075 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=100.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.805 E(kin)=51.582 temperature=2.908 | | Etotal =56.883 grad(E)=0.250 E(BOND)=77.268 E(ANGL)=51.993 | | E(DIHE)=15.225 E(IMPR)=5.692 E(VDW )=18.405 E(ELEC)=72.375 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4254.737 E(kin)=8826.813 temperature=497.687 | | Etotal =-13081.550 grad(E)=35.554 E(BOND)=3355.550 E(ANGL)=2578.330 | | E(DIHE)=1850.645 E(IMPR)=175.900 E(VDW )=849.644 E(ELEC)=-22006.801 | | E(HARM)=0.000 E(CDIH)=19.828 E(NCS )=0.000 E(NOE )=95.354 | | 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 450 steps ----------------------- | E(kin)+E(total)=771.981 E(kin)=94.346 temperature=5.320 | | Etotal =720.929 grad(E)=0.750 E(BOND)=106.911 E(ANGL)=120.156 | | E(DIHE)=19.833 E(IMPR)=15.262 E(VDW )=413.158 E(ELEC)=932.467 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=10.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3761.912 E(kin)=8814.482 temperature=496.992 | | Etotal =-12576.394 grad(E)=36.233 E(BOND)=3460.836 E(ANGL)=2645.810 | | E(DIHE)=1824.465 E(IMPR)=172.107 E(VDW )=733.657 E(ELEC)=-21521.690 | | E(HARM)=0.000 E(CDIH)=22.381 E(NCS )=0.000 E(NOE )=86.039 | | 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)=-3719.907 E(kin)=8870.557 temperature=500.153 | | Etotal =-12590.464 grad(E)=35.953 E(BOND)=3378.759 E(ANGL)=2615.499 | | E(DIHE)=1835.303 E(IMPR)=179.404 E(VDW )=686.161 E(ELEC)=-21396.259 | | E(HARM)=0.000 E(CDIH)=19.346 E(NCS )=0.000 E(NOE )=91.324 | | 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)=28.839 E(kin)=55.098 temperature=3.107 | | Etotal =60.213 grad(E)=0.267 E(BOND)=71.261 E(ANGL)=41.096 | | E(DIHE)=4.801 E(IMPR)=8.798 E(VDW )=28.513 E(ELEC)=70.243 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=6.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4201.254 E(kin)=8831.187 temperature=497.933 | | Etotal =-13032.441 grad(E)=35.594 E(BOND)=3357.871 E(ANGL)=2582.047 | | E(DIHE)=1849.111 E(IMPR)=176.251 E(VDW )=833.296 E(ELEC)=-21945.747 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=94.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=749.791 E(kin)=92.125 temperature=5.194 | | Etotal =699.880 grad(E)=0.726 E(BOND)=104.131 E(ANGL)=115.269 | | E(DIHE)=19.430 E(IMPR)=14.781 E(VDW )=395.115 E(ELEC)=903.652 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=10.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3684.019 E(kin)=8814.229 temperature=496.977 | | Etotal =-12498.248 grad(E)=36.069 E(BOND)=3469.131 E(ANGL)=2657.036 | | E(DIHE)=1825.836 E(IMPR)=183.104 E(VDW )=716.064 E(ELEC)=-21464.690 | | E(HARM)=0.000 E(CDIH)=23.378 E(NCS )=0.000 E(NOE )=91.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3721.052 E(kin)=8857.848 temperature=499.437 | | Etotal =-12578.901 grad(E)=35.953 E(BOND)=3399.803 E(ANGL)=2625.638 | | E(DIHE)=1822.652 E(IMPR)=176.869 E(VDW )=721.122 E(ELEC)=-21437.895 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=92.778 | | 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)=28.012 E(kin)=40.504 temperature=2.284 | | Etotal =47.644 grad(E)=0.202 E(BOND)=68.100 E(ANGL)=50.531 | | E(DIHE)=7.632 E(IMPR)=4.927 E(VDW )=34.311 E(ELEC)=61.404 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=11.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4157.599 E(kin)=8833.611 temperature=498.070 | | Etotal =-12991.210 grad(E)=35.627 E(BOND)=3361.683 E(ANGL)=2586.010 | | E(DIHE)=1846.706 E(IMPR)=176.307 E(VDW )=823.098 E(ELEC)=-21899.579 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=94.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=728.154 E(kin)=89.013 temperature=5.019 | | Etotal =680.079 grad(E)=0.703 E(BOND)=102.100 E(ANGL)=111.661 | | E(DIHE)=20.158 E(IMPR)=14.172 E(VDW )=378.247 E(ELEC)=874.077 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=10.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3566.033 E(kin)=8868.547 temperature=500.040 | | Etotal =-12434.580 grad(E)=36.197 E(BOND)=3471.054 E(ANGL)=2640.510 | | E(DIHE)=1838.842 E(IMPR)=175.505 E(VDW )=692.552 E(ELEC)=-21359.036 | | E(HARM)=0.000 E(CDIH)=23.544 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)=-3595.803 E(kin)=8854.677 temperature=499.258 | | Etotal =-12450.480 grad(E)=36.094 E(BOND)=3429.272 E(ANGL)=2637.090 | | E(DIHE)=1836.025 E(IMPR)=185.670 E(VDW )=705.972 E(ELEC)=-21362.462 | | E(HARM)=0.000 E(CDIH)=22.132 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)=37.801 E(kin)=45.898 temperature=2.588 | | Etotal =48.354 grad(E)=0.164 E(BOND)=74.057 E(ANGL)=39.656 | | E(DIHE)=10.300 E(IMPR)=5.454 E(VDW )=32.176 E(ELEC)=58.858 | | E(HARM)=0.000 E(CDIH)=5.997 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 600 steps ----------------------------- | E(kin)+E(total)=-4110.783 E(kin)=8835.366 temperature=498.169 | | Etotal =-12946.149 grad(E)=35.666 E(BOND)=3367.315 E(ANGL)=2590.267 | | E(DIHE)=1845.815 E(IMPR)=177.087 E(VDW )=813.338 E(ELEC)=-21854.819 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=94.842 | | 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 600 steps ----------------------- | E(kin)+E(total)=714.319 E(kin)=86.443 temperature=4.874 | | Etotal =668.203 grad(E)=0.687 E(BOND)=101.793 E(ANGL)=108.441 | | E(DIHE)=19.749 E(IMPR)=13.903 E(VDW )=363.706 E(ELEC)=850.099 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=10.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3565.486 E(kin)=8908.141 temperature=502.272 | | Etotal =-12473.627 grad(E)=36.135 E(BOND)=3395.688 E(ANGL)=2633.431 | | E(DIHE)=1830.392 E(IMPR)=175.355 E(VDW )=722.481 E(ELEC)=-21327.570 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=74.869 | | 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)=-3559.222 E(kin)=8869.475 temperature=500.092 | | Etotal =-12428.697 grad(E)=36.088 E(BOND)=3417.227 E(ANGL)=2617.008 | | E(DIHE)=1828.226 E(IMPR)=184.142 E(VDW )=685.612 E(ELEC)=-21272.040 | | E(HARM)=0.000 E(CDIH)=20.602 E(NCS )=0.000 E(NOE )=90.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.243 E(kin)=50.145 temperature=2.827 | | Etotal =50.988 grad(E)=0.148 E(BOND)=67.108 E(ANGL)=33.778 | | E(DIHE)=5.079 E(IMPR)=7.226 E(VDW )=34.954 E(ELEC)=60.005 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4068.355 E(kin)=8837.990 temperature=498.317 | | Etotal =-12906.345 grad(E)=35.698 E(BOND)=3371.155 E(ANGL)=2592.324 | | E(DIHE)=1844.462 E(IMPR)=177.630 E(VDW )=803.513 E(ELEC)=-21809.990 | | E(HARM)=0.000 E(CDIH)=20.051 E(NCS )=0.000 E(NOE )=94.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=701.892 E(kin)=84.698 temperature=4.776 | | Etotal =656.782 grad(E)=0.671 E(BOND)=100.439 E(ANGL)=104.850 | | E(DIHE)=19.596 E(IMPR)=13.637 E(VDW )=351.225 E(ELEC)=831.548 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=10.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3578.516 E(kin)=8895.944 temperature=501.585 | | Etotal =-12474.459 grad(E)=35.971 E(BOND)=3338.663 E(ANGL)=2639.389 | | E(DIHE)=1803.785 E(IMPR)=183.388 E(VDW )=562.118 E(ELEC)=-21122.574 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=100.490 | | 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)=-3551.535 E(kin)=8869.291 temperature=500.082 | | Etotal =-12420.827 grad(E)=36.071 E(BOND)=3403.886 E(ANGL)=2620.197 | | E(DIHE)=1817.931 E(IMPR)=177.444 E(VDW )=642.906 E(ELEC)=-21192.007 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=89.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.253 E(kin)=56.532 temperature=3.187 | | Etotal =59.896 grad(E)=0.284 E(BOND)=66.808 E(ANGL)=41.473 | | E(DIHE)=5.870 E(IMPR)=4.333 E(VDW )=45.370 E(ELEC)=56.867 | | E(HARM)=0.000 E(CDIH)=5.548 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4031.440 E(kin)=8840.226 temperature=498.443 | | Etotal =-12871.665 grad(E)=35.725 E(BOND)=3373.493 E(ANGL)=2594.314 | | E(DIHE)=1842.567 E(IMPR)=177.617 E(VDW )=792.041 E(ELEC)=-21765.848 | | E(HARM)=0.000 E(CDIH)=20.006 E(NCS )=0.000 E(NOE )=94.145 | | 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 700 steps ----------------------- | E(kin)+E(total)=689.368 E(kin)=83.394 temperature=4.702 | | Etotal =645.323 grad(E)=0.658 E(BOND)=98.779 E(ANGL)=101.895 | | E(DIHE)=20.142 E(IMPR)=13.192 E(VDW )=341.183 E(ELEC)=817.094 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3680.713 E(kin)=8886.069 temperature=501.028 | | Etotal =-12566.781 grad(E)=35.984 E(BOND)=3324.221 E(ANGL)=2611.625 | | E(DIHE)=1827.155 E(IMPR)=183.908 E(VDW )=575.270 E(ELEC)=-21196.155 | | E(HARM)=0.000 E(CDIH)=22.305 E(NCS )=0.000 E(NOE )=84.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.222 E(kin)=8880.099 temperature=500.691 | | Etotal =-12499.321 grad(E)=35.985 E(BOND)=3394.499 E(ANGL)=2596.500 | | E(DIHE)=1819.939 E(IMPR)=181.163 E(VDW )=596.181 E(ELEC)=-21198.086 | | E(HARM)=0.000 E(CDIH)=20.767 E(NCS )=0.000 E(NOE )=89.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.184 E(kin)=49.946 temperature=2.816 | | Etotal =65.463 grad(E)=0.232 E(BOND)=70.994 E(ANGL)=42.899 | | E(DIHE)=12.040 E(IMPR)=6.780 E(VDW )=40.535 E(ELEC)=72.088 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=10.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4003.958 E(kin)=8842.884 temperature=498.593 | | Etotal =-12846.842 grad(E)=35.742 E(BOND)=3374.893 E(ANGL)=2594.460 | | E(DIHE)=1841.059 E(IMPR)=177.853 E(VDW )=778.983 E(ELEC)=-21727.997 | | E(HARM)=0.000 E(CDIH)=20.057 E(NCS )=0.000 E(NOE )=93.849 | | 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 750 steps ----------------------- | E(kin)+E(total)=673.964 E(kin)=82.196 temperature=4.634 | | Etotal =630.549 grad(E)=0.641 E(BOND)=97.315 E(ANGL)=99.063 | | E(DIHE)=20.498 E(IMPR)=12.895 E(VDW )=333.379 E(ELEC)=802.207 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=10.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3561.289 E(kin)=8847.884 temperature=498.875 | | Etotal =-12409.173 grad(E)=35.941 E(BOND)=3410.400 E(ANGL)=2608.380 | | E(DIHE)=1837.723 E(IMPR)=177.214 E(VDW )=660.399 E(ELEC)=-21225.234 | | E(HARM)=0.000 E(CDIH)=23.823 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3595.087 E(kin)=8852.406 temperature=499.130 | | Etotal =-12447.493 grad(E)=35.982 E(BOND)=3386.073 E(ANGL)=2596.550 | | E(DIHE)=1836.866 E(IMPR)=178.877 E(VDW )=640.256 E(ELEC)=-21203.600 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=97.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.349 E(kin)=67.968 temperature=3.832 | | Etotal =73.693 grad(E)=0.292 E(BOND)=90.109 E(ANGL)=39.289 | | E(DIHE)=5.242 E(IMPR)=4.039 E(VDW )=33.654 E(ELEC)=60.208 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=8.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3978.404 E(kin)=8843.479 temperature=498.626 | | Etotal =-12821.883 grad(E)=35.757 E(BOND)=3375.592 E(ANGL)=2594.591 | | E(DIHE)=1840.797 E(IMPR)=177.917 E(VDW )=770.313 E(ELEC)=-21695.222 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=94.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=660.136 E(kin)=81.412 temperature=4.590 | | Etotal =618.406 grad(E)=0.628 E(BOND)=96.919 E(ANGL)=96.420 | | E(DIHE)=19.917 E(IMPR)=12.528 E(VDW )=324.644 E(ELEC)=787.182 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=10.034 | | 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 741177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3800.392 E(kin)=8958.002 temperature=505.084 | | Etotal =-12758.394 grad(E)=35.126 E(BOND)=3272.954 E(ANGL)=2567.878 | | E(DIHE)=1818.529 E(IMPR)=184.126 E(VDW )=681.747 E(ELEC)=-21395.294 | | E(HARM)=0.000 E(CDIH)=19.028 E(NCS )=0.000 E(NOE )=92.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3633.350 E(kin)=8898.459 temperature=501.726 | | Etotal =-12531.809 grad(E)=35.763 E(BOND)=3365.092 E(ANGL)=2584.049 | | E(DIHE)=1847.448 E(IMPR)=186.739 E(VDW )=709.879 E(ELEC)=-21335.085 | | E(HARM)=0.000 E(CDIH)=18.961 E(NCS )=0.000 E(NOE )=91.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.979 E(kin)=66.949 temperature=3.775 | | Etotal =122.703 grad(E)=0.365 E(BOND)=91.356 E(ANGL)=41.598 | | E(DIHE)=10.780 E(IMPR)=5.662 E(VDW )=21.781 E(ELEC)=102.380 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3958.107 E(kin)=8846.713 temperature=498.809 | | Etotal =-12804.820 grad(E)=35.757 E(BOND)=3374.974 E(ANGL)=2593.971 | | E(DIHE)=1841.188 E(IMPR)=178.436 E(VDW )=766.758 E(ELEC)=-21674.038 | | E(HARM)=0.000 E(CDIH)=20.018 E(NCS )=0.000 E(NOE )=93.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=645.920 E(kin)=81.664 temperature=4.605 | | Etotal =604.545 grad(E)=0.616 E(BOND)=96.632 E(ANGL)=94.116 | | E(DIHE)=19.561 E(IMPR)=12.407 E(VDW )=315.316 E(ELEC)=768.766 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=10.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3737.490 E(kin)=8836.396 temperature=498.227 | | Etotal =-12573.886 grad(E)=35.603 E(BOND)=3379.606 E(ANGL)=2478.279 | | E(DIHE)=1837.046 E(IMPR)=181.315 E(VDW )=734.578 E(ELEC)=-21286.623 | | E(HARM)=0.000 E(CDIH)=17.511 E(NCS )=0.000 E(NOE )=84.401 | | 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)=-3704.874 E(kin)=8859.736 temperature=499.543 | | Etotal =-12564.610 grad(E)=35.672 E(BOND)=3353.036 E(ANGL)=2584.476 | | E(DIHE)=1824.676 E(IMPR)=184.973 E(VDW )=698.875 E(ELEC)=-21322.401 | | E(HARM)=0.000 E(CDIH)=19.586 E(NCS )=0.000 E(NOE )=92.170 | | 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)=43.262 E(kin)=74.296 temperature=4.189 | | Etotal =75.769 grad(E)=0.375 E(BOND)=90.444 E(ANGL)=62.584 | | E(DIHE)=12.396 E(IMPR)=9.837 E(VDW )=18.535 E(ELEC)=60.591 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=11.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3944.038 E(kin)=8847.437 temperature=498.850 | | Etotal =-12791.475 grad(E)=35.753 E(BOND)=3373.755 E(ANGL)=2593.443 | | E(DIHE)=1840.271 E(IMPR)=178.799 E(VDW )=762.987 E(ELEC)=-21654.503 | | E(HARM)=0.000 E(CDIH)=19.994 E(NCS )=0.000 E(NOE )=93.779 | | 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 900 steps ----------------------- | E(kin)+E(total)=630.479 E(kin)=81.327 temperature=4.586 | | Etotal =590.353 grad(E)=0.605 E(BOND)=96.430 E(ANGL)=92.672 | | E(DIHE)=19.601 E(IMPR)=12.369 E(VDW )=306.857 E(ELEC)=751.572 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=10.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3620.557 E(kin)=8998.826 temperature=507.385 | | Etotal =-12619.383 grad(E)=35.285 E(BOND)=3241.934 E(ANGL)=2536.446 | | E(DIHE)=1811.427 E(IMPR)=192.984 E(VDW )=554.764 E(ELEC)=-21066.509 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=87.957 | | 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)=-3693.827 E(kin)=8854.877 temperature=499.269 | | Etotal =-12548.703 grad(E)=35.683 E(BOND)=3340.815 E(ANGL)=2578.828 | | E(DIHE)=1812.519 E(IMPR)=190.028 E(VDW )=668.235 E(ELEC)=-21252.875 | | E(HARM)=0.000 E(CDIH)=20.050 E(NCS )=0.000 E(NOE )=93.698 | | 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)=53.723 E(kin)=81.316 temperature=4.585 | | Etotal =97.826 grad(E)=0.491 E(BOND)=82.464 E(ANGL)=56.103 | | E(DIHE)=7.148 E(IMPR)=6.243 E(VDW )=60.908 E(ELEC)=93.863 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=9.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3930.869 E(kin)=8847.828 temperature=498.872 | | Etotal =-12778.697 grad(E)=35.749 E(BOND)=3372.022 E(ANGL)=2592.674 | | E(DIHE)=1838.810 E(IMPR)=179.390 E(VDW )=758.000 E(ELEC)=-21633.364 | | E(HARM)=0.000 E(CDIH)=19.997 E(NCS )=0.000 E(NOE )=93.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=616.324 E(kin)=81.343 temperature=4.586 | | Etotal =577.595 grad(E)=0.600 E(BOND)=96.027 E(ANGL)=91.172 | | E(DIHE)=20.127 E(IMPR)=12.381 E(VDW )=299.747 E(ELEC)=737.318 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=10.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3555.990 E(kin)=8904.221 temperature=502.051 | | Etotal =-12460.211 grad(E)=35.722 E(BOND)=3283.697 E(ANGL)=2601.803 | | E(DIHE)=1827.601 E(IMPR)=194.964 E(VDW )=577.159 E(ELEC)=-21082.988 | | E(HARM)=0.000 E(CDIH)=28.036 E(NCS )=0.000 E(NOE )=109.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3595.165 E(kin)=8859.704 temperature=499.541 | | Etotal =-12454.869 grad(E)=35.742 E(BOND)=3349.148 E(ANGL)=2629.370 | | E(DIHE)=1822.749 E(IMPR)=194.099 E(VDW )=620.544 E(ELEC)=-21179.492 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=88.509 | | 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)=39.887 E(kin)=53.873 temperature=3.038 | | Etotal =65.052 grad(E)=0.298 E(BOND)=80.277 E(ANGL)=41.121 | | E(DIHE)=8.540 E(IMPR)=1.615 E(VDW )=35.562 E(ELEC)=60.328 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=7.098 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3914.084 E(kin)=8848.422 temperature=498.905 | | Etotal =-12762.506 grad(E)=35.749 E(BOND)=3370.878 E(ANGL)=2594.509 | | E(DIHE)=1838.007 E(IMPR)=180.125 E(VDW )=751.127 E(ELEC)=-21610.671 | | E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=93.511 | | 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 1000 steps ----------------------- | E(kin)+E(total)=605.224 E(kin)=80.236 temperature=4.524 | | Etotal =567.563 grad(E)=0.588 E(BOND)=95.432 E(ANGL)=89.696 | | E(DIHE)=20.018 E(IMPR)=12.491 E(VDW )=293.797 E(ELEC)=725.550 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3504.739 E(kin)=8847.579 temperature=498.858 | | Etotal =-12352.319 grad(E)=36.022 E(BOND)=3284.232 E(ANGL)=2581.286 | | E(DIHE)=1794.281 E(IMPR)=178.544 E(VDW )=650.521 E(ELEC)=-20946.233 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=86.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3533.158 E(kin)=8860.864 temperature=499.607 | | Etotal =-12394.022 grad(E)=35.781 E(BOND)=3357.856 E(ANGL)=2606.888 | | E(DIHE)=1798.748 E(IMPR)=190.407 E(VDW )=578.786 E(ELEC)=-21034.447 | | E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=91.789 | | 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)=22.653 E(kin)=52.128 temperature=2.939 | | Etotal =53.705 grad(E)=0.250 E(BOND)=79.969 E(ANGL)=36.442 | | E(DIHE)=9.406 E(IMPR)=4.306 E(VDW )=36.894 E(ELEC)=61.598 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=7.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3895.945 E(kin)=8849.015 temperature=498.939 | | Etotal =-12744.959 grad(E)=35.750 E(BOND)=3370.258 E(ANGL)=2595.098 | | E(DIHE)=1836.138 E(IMPR)=180.615 E(VDW )=742.920 E(ELEC)=-21583.231 | | E(HARM)=0.000 E(CDIH)=19.814 E(NCS )=0.000 E(NOE )=93.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=596.203 E(kin)=79.168 temperature=4.464 | | Etotal =559.539 grad(E)=0.577 E(BOND)=94.794 E(ANGL)=87.934 | | E(DIHE)=21.348 E(IMPR)=12.420 E(VDW )=289.168 E(ELEC)=718.744 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3618.558 E(kin)=8803.011 temperature=496.345 | | Etotal =-12421.569 grad(E)=35.863 E(BOND)=3329.225 E(ANGL)=2595.850 | | E(DIHE)=1816.801 E(IMPR)=193.337 E(VDW )=612.169 E(ELEC)=-21085.564 | | E(HARM)=0.000 E(CDIH)=21.258 E(NCS )=0.000 E(NOE )=95.356 | | 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)=-3577.251 E(kin)=8880.218 temperature=500.698 | | Etotal =-12457.469 grad(E)=35.750 E(BOND)=3341.479 E(ANGL)=2591.905 | | E(DIHE)=1816.271 E(IMPR)=184.518 E(VDW )=613.503 E(ELEC)=-21121.114 | | E(HARM)=0.000 E(CDIH)=20.388 E(NCS )=0.000 E(NOE )=95.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.652 E(kin)=39.116 temperature=2.205 | | Etotal =44.446 grad(E)=0.158 E(BOND)=87.176 E(ANGL)=31.189 | | E(DIHE)=11.090 E(IMPR)=5.154 E(VDW )=38.706 E(ELEC)=65.465 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3881.458 E(kin)=8850.433 temperature=499.019 | | Etotal =-12731.891 grad(E)=35.750 E(BOND)=3368.950 E(ANGL)=2594.953 | | E(DIHE)=1835.235 E(IMPR)=180.792 E(VDW )=737.038 E(ELEC)=-21562.226 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=93.527 | | 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 1100 steps ----------------------- | E(kin)+E(total)=586.315 E(kin)=78.067 temperature=4.402 | | Etotal =550.026 grad(E)=0.565 E(BOND)=94.651 E(ANGL)=86.172 | | E(DIHE)=21.395 E(IMPR)=12.212 E(VDW )=283.923 E(ELEC)=708.923 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=9.842 | | 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 751645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3514.789 E(kin)=8864.200 temperature=499.795 | | Etotal =-12378.989 grad(E)=35.674 E(BOND)=3361.407 E(ANGL)=2615.974 | | E(DIHE)=1813.895 E(IMPR)=184.910 E(VDW )=667.340 E(ELEC)=-21126.808 | | E(HARM)=0.000 E(CDIH)=13.268 E(NCS )=0.000 E(NOE )=91.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3566.301 E(kin)=8856.620 temperature=499.367 | | Etotal =-12422.921 grad(E)=35.742 E(BOND)=3340.986 E(ANGL)=2597.406 | | E(DIHE)=1819.730 E(IMPR)=189.259 E(VDW )=677.825 E(ELEC)=-21161.191 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=96.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.523 E(kin)=43.906 temperature=2.476 | | Etotal =55.986 grad(E)=0.174 E(BOND)=91.055 E(ANGL)=37.859 | | E(DIHE)=10.293 E(IMPR)=8.351 E(VDW )=47.393 E(ELEC)=67.189 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=13.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3867.756 E(kin)=8850.702 temperature=499.034 | | Etotal =-12718.458 grad(E)=35.750 E(BOND)=3367.734 E(ANGL)=2595.060 | | E(DIHE)=1834.560 E(IMPR)=181.161 E(VDW )=734.463 E(ELEC)=-21544.790 | | E(HARM)=0.000 E(CDIH)=19.711 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=577.071 E(kin)=76.909 temperature=4.336 | | Etotal =541.739 grad(E)=0.553 E(BOND)=94.669 E(ANGL)=84.648 | | E(DIHE)=21.271 E(IMPR)=12.192 E(VDW )=278.120 E(ELEC)=698.288 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=10.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3589.155 E(kin)=8823.797 temperature=497.517 | | Etotal =-12412.951 grad(E)=35.622 E(BOND)=3376.185 E(ANGL)=2559.923 | | E(DIHE)=1809.081 E(IMPR)=186.999 E(VDW )=691.845 E(ELEC)=-21155.684 | | E(HARM)=0.000 E(CDIH)=19.818 E(NCS )=0.000 E(NOE )=98.881 | | 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)=-3576.242 E(kin)=8875.971 temperature=500.458 | | Etotal =-12452.213 grad(E)=35.684 E(BOND)=3335.933 E(ANGL)=2578.194 | | E(DIHE)=1801.707 E(IMPR)=188.361 E(VDW )=678.209 E(ELEC)=-21145.005 | | E(HARM)=0.000 E(CDIH)=17.597 E(NCS )=0.000 E(NOE )=92.793 | | 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)=36.555 E(kin)=47.462 temperature=2.676 | | Etotal =51.235 grad(E)=0.168 E(BOND)=77.420 E(ANGL)=38.491 | | E(DIHE)=6.684 E(IMPR)=4.430 E(VDW )=22.036 E(ELEC)=76.207 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=8.638 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3855.610 E(kin)=8851.755 temperature=499.093 | | Etotal =-12707.364 grad(E)=35.747 E(BOND)=3366.409 E(ANGL)=2594.357 | | E(DIHE)=1833.192 E(IMPR)=181.461 E(VDW )=732.119 E(ELEC)=-21528.132 | | E(HARM)=0.000 E(CDIH)=19.623 E(NCS )=0.000 E(NOE )=93.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=567.965 E(kin)=76.078 temperature=4.290 | | Etotal =533.098 grad(E)=0.543 E(BOND)=94.228 E(ANGL)=83.306 | | E(DIHE)=21.876 E(IMPR)=12.056 E(VDW )=272.533 E(ELEC)=688.414 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=10.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3560.138 E(kin)=8845.103 temperature=498.718 | | Etotal =-12405.241 grad(E)=35.867 E(BOND)=3397.807 E(ANGL)=2563.351 | | E(DIHE)=1800.556 E(IMPR)=198.145 E(VDW )=610.872 E(ELEC)=-21099.550 | | E(HARM)=0.000 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=104.863 | | 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)=-3513.262 E(kin)=8865.570 temperature=499.872 | | Etotal =-12378.832 grad(E)=35.788 E(BOND)=3351.730 E(ANGL)=2581.283 | | E(DIHE)=1795.428 E(IMPR)=191.224 E(VDW )=674.090 E(ELEC)=-21088.280 | | E(HARM)=0.000 E(CDIH)=19.842 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)=46.597 E(kin)=60.235 temperature=3.396 | | Etotal =67.891 grad(E)=0.145 E(BOND)=68.498 E(ANGL)=38.757 | | E(DIHE)=9.214 E(IMPR)=7.598 E(VDW )=35.154 E(ELEC)=61.328 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=6.536 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3841.916 E(kin)=8852.307 temperature=499.124 | | Etotal =-12694.223 grad(E)=35.749 E(BOND)=3365.822 E(ANGL)=2593.834 | | E(DIHE)=1831.681 E(IMPR)=181.851 E(VDW )=729.798 E(ELEC)=-21510.538 | | E(HARM)=0.000 E(CDIH)=19.631 E(NCS )=0.000 E(NOE )=93.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=560.597 E(kin)=75.556 temperature=4.260 | | Etotal =526.454 grad(E)=0.533 E(BOND)=93.379 E(ANGL)=82.030 | | E(DIHE)=22.750 E(IMPR)=12.062 E(VDW )=267.362 E(ELEC)=680.100 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3553.144 E(kin)=8890.554 temperature=501.281 | | Etotal =-12443.698 grad(E)=35.907 E(BOND)=3410.644 E(ANGL)=2492.528 | | E(DIHE)=1810.664 E(IMPR)=181.483 E(VDW )=636.640 E(ELEC)=-21088.808 | | E(HARM)=0.000 E(CDIH)=21.006 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.778 E(kin)=8868.498 temperature=500.037 | | Etotal =-12448.276 grad(E)=35.759 E(BOND)=3340.747 E(ANGL)=2570.738 | | E(DIHE)=1818.809 E(IMPR)=188.967 E(VDW )=576.143 E(ELEC)=-21059.061 | | E(HARM)=0.000 E(CDIH)=22.441 E(NCS )=0.000 E(NOE )=92.941 | | 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)=40.638 E(kin)=52.606 temperature=2.966 | | Etotal =60.842 grad(E)=0.137 E(BOND)=80.355 E(ANGL)=40.501 | | E(DIHE)=11.604 E(IMPR)=5.574 E(VDW )=30.191 E(ELEC)=53.614 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=7.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3831.833 E(kin)=8852.930 temperature=499.159 | | Etotal =-12684.764 grad(E)=35.749 E(BOND)=3364.857 E(ANGL)=2592.946 | | E(DIHE)=1831.186 E(IMPR)=182.125 E(VDW )=723.888 E(ELEC)=-21493.173 | | E(HARM)=0.000 E(CDIH)=19.739 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 1300 steps ----------------------- | E(kin)+E(total)=552.074 E(kin)=74.869 temperature=4.221 | | Etotal =518.531 grad(E)=0.523 E(BOND)=93.037 E(ANGL)=80.950 | | E(DIHE)=22.561 E(IMPR)=11.957 E(VDW )=263.896 E(ELEC)=672.603 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=9.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3573.825 E(kin)=8804.589 temperature=496.434 | | Etotal =-12378.414 grad(E)=35.845 E(BOND)=3392.993 E(ANGL)=2590.940 | | E(DIHE)=1807.070 E(IMPR)=198.736 E(VDW )=578.428 E(ELEC)=-21061.095 | | E(HARM)=0.000 E(CDIH)=22.376 E(NCS )=0.000 E(NOE )=92.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.814 E(kin)=8868.010 temperature=500.010 | | Etotal =-12402.824 grad(E)=35.759 E(BOND)=3326.990 E(ANGL)=2571.828 | | E(DIHE)=1797.601 E(IMPR)=194.664 E(VDW )=616.873 E(ELEC)=-21017.407 | | E(HARM)=0.000 E(CDIH)=16.256 E(NCS )=0.000 E(NOE )=90.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.985 E(kin)=45.767 temperature=2.580 | | Etotal =50.390 grad(E)=0.170 E(BOND)=98.942 E(ANGL)=39.950 | | E(DIHE)=10.792 E(IMPR)=10.862 E(VDW )=19.919 E(ELEC)=73.495 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=6.454 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3820.833 E(kin)=8853.489 temperature=499.191 | | Etotal =-12674.321 grad(E)=35.750 E(BOND)=3363.455 E(ANGL)=2592.164 | | E(DIHE)=1829.942 E(IMPR)=182.589 E(VDW )=719.925 E(ELEC)=-21475.552 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=93.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=544.677 E(kin)=74.050 temperature=4.175 | | Etotal =511.708 grad(E)=0.515 E(BOND)=93.536 E(ANGL)=79.907 | | E(DIHE)=23.123 E(IMPR)=12.151 E(VDW )=259.779 E(ELEC)=666.268 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=9.751 | | 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 749437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3528.818 E(kin)=8835.065 temperature=498.152 | | Etotal =-12363.883 grad(E)=35.928 E(BOND)=3438.252 E(ANGL)=2598.204 | | E(DIHE)=1789.772 E(IMPR)=174.831 E(VDW )=571.712 E(ELEC)=-21067.080 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=116.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.634 E(kin)=8864.333 temperature=499.802 | | Etotal =-12447.967 grad(E)=35.648 E(BOND)=3319.884 E(ANGL)=2566.153 | | E(DIHE)=1787.996 E(IMPR)=177.321 E(VDW )=580.526 E(ELEC)=-20995.397 | | E(HARM)=0.000 E(CDIH)=19.611 E(NCS )=0.000 E(NOE )=95.941 | | 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)=33.377 E(kin)=57.383 temperature=3.235 | | Etotal =65.445 grad(E)=0.258 E(BOND)=93.233 E(ANGL)=37.175 | | E(DIHE)=12.296 E(IMPR)=5.424 E(VDW )=31.021 E(ELEC)=72.505 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=9.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3812.361 E(kin)=8853.876 temperature=499.213 | | Etotal =-12666.237 grad(E)=35.746 E(BOND)=3361.899 E(ANGL)=2591.235 | | E(DIHE)=1828.444 E(IMPR)=182.401 E(VDW )=714.946 E(ELEC)=-21458.404 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=93.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=536.708 E(kin)=73.548 temperature=4.147 | | Etotal =504.391 grad(E)=0.508 E(BOND)=93.875 E(ANGL)=78.929 | | E(DIHE)=24.116 E(IMPR)=12.016 E(VDW )=256.473 E(ELEC)=660.444 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=9.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3501.593 E(kin)=8841.519 temperature=498.516 | | Etotal =-12343.112 grad(E)=35.949 E(BOND)=3493.062 E(ANGL)=2527.818 | | E(DIHE)=1778.749 E(IMPR)=183.270 E(VDW )=651.254 E(ELEC)=-21079.644 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=87.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.438 E(kin)=8864.467 temperature=499.810 | | Etotal =-12392.905 grad(E)=35.722 E(BOND)=3320.667 E(ANGL)=2557.484 | | E(DIHE)=1790.887 E(IMPR)=179.004 E(VDW )=630.754 E(ELEC)=-20984.329 | | E(HARM)=0.000 E(CDIH)=18.982 E(NCS )=0.000 E(NOE )=93.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.768 E(kin)=46.092 temperature=2.599 | | Etotal =53.721 grad(E)=0.206 E(BOND)=86.675 E(ANGL)=40.734 | | E(DIHE)=8.102 E(IMPR)=3.280 E(VDW )=57.015 E(ELEC)=60.568 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=10.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3802.571 E(kin)=8854.241 temperature=499.233 | | Etotal =-12656.812 grad(E)=35.745 E(BOND)=3360.477 E(ANGL)=2590.071 | | E(DIHE)=1827.149 E(IMPR)=182.284 E(VDW )=712.043 E(ELEC)=-21442.057 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=93.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=529.942 E(kin)=72.799 temperature=4.105 | | Etotal =498.222 grad(E)=0.501 E(BOND)=93.937 E(ANGL)=78.167 | | E(DIHE)=24.713 E(IMPR)=11.839 E(VDW )=252.702 E(ELEC)=654.794 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=9.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3379.926 E(kin)=8873.010 temperature=500.292 | | Etotal =-12252.936 grad(E)=35.772 E(BOND)=3478.226 E(ANGL)=2506.154 | | E(DIHE)=1804.161 E(IMPR)=195.068 E(VDW )=557.954 E(ELEC)=-20903.125 | | E(HARM)=0.000 E(CDIH)=14.396 E(NCS )=0.000 E(NOE )=94.229 | | 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)=-3463.015 E(kin)=8853.077 temperature=499.168 | | Etotal =-12316.092 grad(E)=35.774 E(BOND)=3331.391 E(ANGL)=2561.378 | | E(DIHE)=1792.404 E(IMPR)=196.156 E(VDW )=615.669 E(ELEC)=-20929.985 | | E(HARM)=0.000 E(CDIH)=19.974 E(NCS )=0.000 E(NOE )=96.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.338 E(kin)=39.360 temperature=2.219 | | Etotal =56.502 grad(E)=0.154 E(BOND)=71.155 E(ANGL)=31.605 | | E(DIHE)=9.555 E(IMPR)=7.699 E(VDW )=25.898 E(ELEC)=73.185 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=4.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3791.252 E(kin)=8854.202 temperature=499.231 | | Etotal =-12645.455 grad(E)=35.746 E(BOND)=3359.507 E(ANGL)=2589.114 | | E(DIHE)=1825.991 E(IMPR)=182.746 E(VDW )=708.831 E(ELEC)=-21424.988 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=93.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=524.632 E(kin)=71.936 temperature=4.056 | | Etotal =493.759 grad(E)=0.493 E(BOND)=93.414 E(ANGL)=77.242 | | E(DIHE)=25.146 E(IMPR)=11.986 E(VDW )=249.101 E(ELEC)=650.454 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=9.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3382.890 E(kin)=8947.398 temperature=504.486 | | Etotal =-12330.288 grad(E)=35.653 E(BOND)=3353.011 E(ANGL)=2545.089 | | E(DIHE)=1801.515 E(IMPR)=180.023 E(VDW )=498.551 E(ELEC)=-20816.720 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=94.946 | | 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)=-3423.164 E(kin)=8869.121 temperature=500.072 | | Etotal =-12292.284 grad(E)=35.815 E(BOND)=3335.663 E(ANGL)=2572.784 | | E(DIHE)=1803.005 E(IMPR)=190.158 E(VDW )=484.290 E(ELEC)=-20789.340 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=92.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.619 E(kin)=45.813 temperature=2.583 | | Etotal =52.674 grad(E)=0.158 E(BOND)=62.627 E(ANGL)=35.060 | | E(DIHE)=13.214 E(IMPR)=9.654 E(VDW )=44.713 E(ELEC)=67.024 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=8.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3779.379 E(kin)=8854.684 temperature=499.258 | | Etotal =-12634.062 grad(E)=35.748 E(BOND)=3358.738 E(ANGL)=2588.588 | | E(DIHE)=1825.249 E(IMPR)=182.985 E(VDW )=701.587 E(ELEC)=-21404.483 | | E(HARM)=0.000 E(CDIH)=19.557 E(NCS )=0.000 E(NOE )=93.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=520.218 E(kin)=71.291 temperature=4.020 | | Etotal =489.813 grad(E)=0.486 E(BOND)=92.676 E(ANGL)=76.301 | | E(DIHE)=25.180 E(IMPR)=11.990 E(VDW )=248.371 E(ELEC)=649.770 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=9.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3536.462 E(kin)=8853.215 temperature=499.175 | | Etotal =-12389.677 grad(E)=35.916 E(BOND)=3451.649 E(ANGL)=2558.331 | | E(DIHE)=1785.143 E(IMPR)=195.067 E(VDW )=508.658 E(ELEC)=-21004.104 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=97.406 | | 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)=-3443.512 E(kin)=8885.460 temperature=500.993 | | Etotal =-12328.972 grad(E)=35.868 E(BOND)=3351.735 E(ANGL)=2550.856 | | E(DIHE)=1791.013 E(IMPR)=189.139 E(VDW )=520.725 E(ELEC)=-20844.674 | | E(HARM)=0.000 E(CDIH)=17.355 E(NCS )=0.000 E(NOE )=94.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.039 E(kin)=47.582 temperature=2.683 | | Etotal =62.879 grad(E)=0.178 E(BOND)=65.036 E(ANGL)=28.131 | | E(DIHE)=8.119 E(IMPR)=8.090 E(VDW )=25.563 E(ELEC)=81.903 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=5.580 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3768.883 E(kin)=8855.645 temperature=499.312 | | Etotal =-12624.528 grad(E)=35.752 E(BOND)=3358.519 E(ANGL)=2587.408 | | E(DIHE)=1824.179 E(IMPR)=183.178 E(VDW )=695.935 E(ELEC)=-21386.989 | | E(HARM)=0.000 E(CDIH)=19.488 E(NCS )=0.000 E(NOE )=93.752 | | 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 1600 steps ----------------------- | E(kin)+E(total)=515.390 E(kin)=70.873 temperature=3.996 | | Etotal =485.140 grad(E)=0.480 E(BOND)=91.946 E(ANGL)=75.549 | | E(DIHE)=25.530 E(IMPR)=11.936 E(VDW )=246.518 E(ELEC)=647.073 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=9.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3502.964 E(kin)=8902.353 temperature=501.946 | | Etotal =-12405.317 grad(E)=35.536 E(BOND)=3374.985 E(ANGL)=2528.743 | | E(DIHE)=1804.984 E(IMPR)=202.076 E(VDW )=568.924 E(ELEC)=-20993.053 | | E(HARM)=0.000 E(CDIH)=11.411 E(NCS )=0.000 E(NOE )=96.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3537.162 E(kin)=8864.233 temperature=499.797 | | Etotal =-12401.395 grad(E)=35.754 E(BOND)=3331.711 E(ANGL)=2550.625 | | E(DIHE)=1789.291 E(IMPR)=193.475 E(VDW )=557.533 E(ELEC)=-20937.309 | | E(HARM)=0.000 E(CDIH)=18.854 E(NCS )=0.000 E(NOE )=94.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.659 E(kin)=54.371 temperature=3.066 | | Etotal =64.300 grad(E)=0.206 E(BOND)=60.962 E(ANGL)=29.361 | | E(DIHE)=5.642 E(IMPR)=6.258 E(VDW )=21.569 E(ELEC)=47.109 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=9.588 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3761.861 E(kin)=8855.906 temperature=499.327 | | Etotal =-12617.766 grad(E)=35.752 E(BOND)=3357.707 E(ANGL)=2586.294 | | E(DIHE)=1823.122 E(IMPR)=183.490 E(VDW )=691.741 E(ELEC)=-21373.362 | | E(HARM)=0.000 E(CDIH)=19.469 E(NCS )=0.000 E(NOE )=93.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=509.116 E(kin)=70.446 temperature=3.972 | | Etotal =479.392 grad(E)=0.474 E(BOND)=91.278 E(ANGL)=74.837 | | E(DIHE)=25.860 E(IMPR)=11.935 E(VDW )=243.939 E(ELEC)=641.892 | | E(HARM)=0.000 E(CDIH)=5.504 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 742311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3529.054 E(kin)=8850.729 temperature=499.035 | | Etotal =-12379.783 grad(E)=36.064 E(BOND)=3405.005 E(ANGL)=2485.715 | | E(DIHE)=1794.177 E(IMPR)=185.815 E(VDW )=596.780 E(ELEC)=-20954.426 | | E(HARM)=0.000 E(CDIH)=9.326 E(NCS )=0.000 E(NOE )=97.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3531.957 E(kin)=8871.603 temperature=500.212 | | Etotal =-12403.560 grad(E)=35.751 E(BOND)=3325.895 E(ANGL)=2572.606 | | E(DIHE)=1804.677 E(IMPR)=187.742 E(VDW )=600.469 E(ELEC)=-21010.385 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=97.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.479 E(kin)=53.675 temperature=3.026 | | Etotal =56.466 grad(E)=0.204 E(BOND)=69.436 E(ANGL)=42.396 | | E(DIHE)=8.383 E(IMPR)=8.521 E(VDW )=40.853 E(ELEC)=38.928 | | E(HARM)=0.000 E(CDIH)=4.740 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3755.099 E(kin)=8856.367 temperature=499.353 | | Etotal =-12611.466 grad(E)=35.752 E(BOND)=3356.771 E(ANGL)=2585.891 | | E(DIHE)=1822.580 E(IMPR)=183.615 E(VDW )=689.057 E(ELEC)=-21362.686 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=93.885 | | 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 1700 steps ----------------------- | E(kin)+E(total)=503.100 E(kin)=70.060 temperature=3.950 | | Etotal =473.773 grad(E)=0.468 E(BOND)=90.870 E(ANGL)=74.122 | | E(DIHE)=25.707 E(IMPR)=11.870 E(VDW )=240.921 E(ELEC)=635.384 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=9.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3476.194 E(kin)=8945.673 temperature=504.389 | | Etotal =-12421.867 grad(E)=35.635 E(BOND)=3262.055 E(ANGL)=2548.857 | | E(DIHE)=1782.432 E(IMPR)=182.385 E(VDW )=598.687 E(ELEC)=-20899.250 | | E(HARM)=0.000 E(CDIH)=13.351 E(NCS )=0.000 E(NOE )=89.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3525.377 E(kin)=8863.090 temperature=499.732 | | Etotal =-12388.467 grad(E)=35.695 E(BOND)=3319.334 E(ANGL)=2504.977 | | E(DIHE)=1807.943 E(IMPR)=181.243 E(VDW )=572.798 E(ELEC)=-20886.247 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=94.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.750 E(kin)=55.812 temperature=3.147 | | Etotal =63.695 grad(E)=0.183 E(BOND)=49.269 E(ANGL)=32.521 | | E(DIHE)=13.039 E(IMPR)=10.217 E(VDW )=21.832 E(ELEC)=54.097 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=9.357 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3748.535 E(kin)=8856.559 temperature=499.364 | | Etotal =-12605.095 grad(E)=35.750 E(BOND)=3355.702 E(ANGL)=2583.579 | | E(DIHE)=1822.161 E(IMPR)=183.547 E(VDW )=685.735 E(ELEC)=-21349.074 | | E(HARM)=0.000 E(CDIH)=19.364 E(NCS )=0.000 E(NOE )=93.891 | | 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 1750 steps ----------------------- | E(kin)+E(total)=497.376 E(kin)=69.702 temperature=3.930 | | Etotal =468.555 grad(E)=0.463 E(BOND)=90.165 E(ANGL)=74.492 | | E(DIHE)=25.550 E(IMPR)=11.833 E(VDW )=238.272 E(ELEC)=631.317 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=9.495 | | 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 744206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3597.687 E(kin)=8860.164 temperature=499.567 | | Etotal =-12457.852 grad(E)=35.639 E(BOND)=3251.453 E(ANGL)=2570.304 | | E(DIHE)=1782.666 E(IMPR)=182.471 E(VDW )=632.908 E(ELEC)=-20979.979 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=88.874 | | 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)=-3554.558 E(kin)=8880.609 temperature=500.720 | | Etotal =-12435.167 grad(E)=35.658 E(BOND)=3320.016 E(ANGL)=2548.707 | | E(DIHE)=1785.549 E(IMPR)=189.259 E(VDW )=617.761 E(ELEC)=-21003.193 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=92.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.425 E(kin)=46.377 temperature=2.615 | | Etotal =58.139 grad(E)=0.116 E(BOND)=48.572 E(ANGL)=31.494 | | E(DIHE)=12.386 E(IMPR)=4.849 E(VDW )=24.995 E(ELEC)=45.262 | | E(HARM)=0.000 E(CDIH)=4.617 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3743.147 E(kin)=8857.227 temperature=499.402 | | Etotal =-12600.375 grad(E)=35.748 E(BOND)=3354.710 E(ANGL)=2582.611 | | E(DIHE)=1821.144 E(IMPR)=183.706 E(VDW )=683.847 E(ELEC)=-21339.466 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=93.856 | | 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 1800 steps ----------------------- | E(kin)+E(total)=491.513 E(kin)=69.274 temperature=3.906 | | Etotal =462.946 grad(E)=0.457 E(BOND)=89.464 E(ANGL)=73.860 | | E(DIHE)=25.983 E(IMPR)=11.733 E(VDW )=235.242 E(ELEC)=625.123 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3566.475 E(kin)=8881.046 temperature=500.745 | | Etotal =-12447.521 grad(E)=35.883 E(BOND)=3262.267 E(ANGL)=2580.445 | | E(DIHE)=1797.657 E(IMPR)=195.249 E(VDW )=631.830 E(ELEC)=-21035.063 | | E(HARM)=0.000 E(CDIH)=17.685 E(NCS )=0.000 E(NOE )=102.408 | | 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)=-3574.190 E(kin)=8865.897 temperature=499.890 | | Etotal =-12440.087 grad(E)=35.606 E(BOND)=3316.758 E(ANGL)=2556.999 | | E(DIHE)=1791.700 E(IMPR)=192.584 E(VDW )=640.034 E(ELEC)=-21053.602 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=96.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.115 E(kin)=49.366 temperature=2.783 | | Etotal =53.294 grad(E)=0.173 E(BOND)=55.264 E(ANGL)=27.984 | | E(DIHE)=11.159 E(IMPR)=5.049 E(VDW )=11.633 E(ELEC)=48.549 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=6.476 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3738.581 E(kin)=8857.462 temperature=499.415 | | Etotal =-12596.043 grad(E)=35.744 E(BOND)=3353.685 E(ANGL)=2581.918 | | E(DIHE)=1820.349 E(IMPR)=183.946 E(VDW )=682.663 E(ELEC)=-21331.740 | | E(HARM)=0.000 E(CDIH)=19.222 E(NCS )=0.000 E(NOE )=93.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=485.626 E(kin)=68.826 temperature=3.881 | | Etotal =457.470 grad(E)=0.452 E(BOND)=88.926 E(ANGL)=73.118 | | E(DIHE)=26.135 E(IMPR)=11.692 E(VDW )=232.158 E(ELEC)=618.409 | | E(HARM)=0.000 E(CDIH)=5.580 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 746857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3554.607 E(kin)=8845.563 temperature=498.744 | | Etotal =-12400.169 grad(E)=35.753 E(BOND)=3246.394 E(ANGL)=2583.752 | | E(DIHE)=1783.512 E(IMPR)=196.471 E(VDW )=658.010 E(ELEC)=-20977.339 | | E(HARM)=0.000 E(CDIH)=18.584 E(NCS )=0.000 E(NOE )=90.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3557.033 E(kin)=8864.862 temperature=499.832 | | Etotal =-12421.895 grad(E)=35.625 E(BOND)=3320.217 E(ANGL)=2561.203 | | E(DIHE)=1794.540 E(IMPR)=192.091 E(VDW )=677.489 E(ELEC)=-21077.145 | | E(HARM)=0.000 E(CDIH)=19.478 E(NCS )=0.000 E(NOE )=90.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.514 E(kin)=46.241 temperature=2.607 | | Etotal =51.343 grad(E)=0.251 E(BOND)=61.051 E(ANGL)=40.698 | | E(DIHE)=7.737 E(IMPR)=5.025 E(VDW )=35.075 E(ELEC)=58.010 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=5.470 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3733.803 E(kin)=8857.656 temperature=499.426 | | Etotal =-12591.460 grad(E)=35.741 E(BOND)=3352.804 E(ANGL)=2581.373 | | E(DIHE)=1819.669 E(IMPR)=184.160 E(VDW )=682.527 E(ELEC)=-21325.040 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=93.818 | | 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 1900 steps ----------------------- | E(kin)+E(total)=480.095 E(kin)=68.337 temperature=3.853 | | Etotal =452.348 grad(E)=0.448 E(BOND)=88.468 E(ANGL)=72.527 | | E(DIHE)=26.148 E(IMPR)=11.639 E(VDW )=229.155 E(ELEC)=611.649 | | E(HARM)=0.000 E(CDIH)=5.566 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 746247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3491.734 E(kin)=8976.438 temperature=506.123 | | Etotal =-12468.173 grad(E)=35.303 E(BOND)=3243.569 E(ANGL)=2481.022 | | E(DIHE)=1802.053 E(IMPR)=186.848 E(VDW )=487.160 E(ELEC)=-20782.277 | | E(HARM)=0.000 E(CDIH)=19.351 E(NCS )=0.000 E(NOE )=94.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3555.787 E(kin)=8862.397 temperature=499.693 | | Etotal =-12418.184 grad(E)=35.643 E(BOND)=3324.941 E(ANGL)=2530.294 | | E(DIHE)=1803.074 E(IMPR)=185.842 E(VDW )=578.560 E(ELEC)=-20954.368 | | E(HARM)=0.000 E(CDIH)=19.230 E(NCS )=0.000 E(NOE )=94.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.876 E(kin)=61.646 temperature=3.476 | | Etotal =74.840 grad(E)=0.232 E(BOND)=62.588 E(ANGL)=45.791 | | E(DIHE)=6.535 E(IMPR)=5.275 E(VDW )=44.227 E(ELEC)=95.780 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3729.239 E(kin)=8857.778 temperature=499.433 | | Etotal =-12587.017 grad(E)=35.738 E(BOND)=3352.090 E(ANGL)=2580.064 | | E(DIHE)=1819.244 E(IMPR)=184.203 E(VDW )=679.861 E(ELEC)=-21315.536 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=93.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=474.794 E(kin)=68.178 temperature=3.844 | | Etotal =447.510 grad(E)=0.444 E(BOND)=88.010 E(ANGL)=72.417 | | E(DIHE)=25.964 E(IMPR)=11.523 E(VDW )=226.904 E(ELEC)=606.787 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=9.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3586.339 E(kin)=8956.475 temperature=504.998 | | Etotal =-12542.814 grad(E)=35.506 E(BOND)=3261.512 E(ANGL)=2448.550 | | E(DIHE)=1814.174 E(IMPR)=182.464 E(VDW )=553.700 E(ELEC)=-20893.895 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=72.273 | | 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)=-3518.561 E(kin)=8880.395 temperature=500.708 | | Etotal =-12398.956 grad(E)=35.649 E(BOND)=3318.020 E(ANGL)=2550.745 | | E(DIHE)=1798.241 E(IMPR)=189.393 E(VDW )=572.565 E(ELEC)=-20935.517 | | E(HARM)=0.000 E(CDIH)=19.248 E(NCS )=0.000 E(NOE )=88.349 | | 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)=37.201 E(kin)=57.121 temperature=3.221 | | Etotal =71.411 grad(E)=0.270 E(BOND)=61.027 E(ANGL)=45.131 | | E(DIHE)=6.771 E(IMPR)=5.997 E(VDW )=45.801 E(ELEC)=51.147 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=6.619 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3723.972 E(kin)=8858.343 temperature=499.465 | | Etotal =-12582.315 grad(E)=35.736 E(BOND)=3351.238 E(ANGL)=2579.331 | | E(DIHE)=1818.719 E(IMPR)=184.333 E(VDW )=677.179 E(ELEC)=-21306.035 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=93.692 | | 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 2000 steps ----------------------- | E(kin)+E(total)=470.010 E(kin)=68.015 temperature=3.835 | | Etotal =442.999 grad(E)=0.441 E(BOND)=87.598 E(ANGL)=72.007 | | E(DIHE)=25.869 E(IMPR)=11.446 E(VDW )=224.792 E(ELEC)=602.139 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=9.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00011 0.00640 0.05211 ang. mom. [amu A/ps] :-105829.14160 136974.05566-421485.44298 kin. ener. [Kcal/mol] : 0.97979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 745300 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)=-1221.445 E(kin)=8649.920 temperature=487.713 | | Etotal =-9871.365 grad(E)=44.427 E(BOND)=4591.575 E(ANGL)=2507.500 | | E(DIHE)=3023.623 E(IMPR)=255.450 E(VDW )=553.700 E(ELEC)=-20893.895 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=72.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 745524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2198.497 E(kin)=8917.040 temperature=502.774 | | Etotal =-11115.537 grad(E)=39.294 E(BOND)=3364.249 E(ANGL)=2543.734 | | E(DIHE)=2896.037 E(IMPR)=224.393 E(VDW )=638.648 E(ELEC)=-20902.034 | | E(HARM)=0.000 E(CDIH)=22.270 E(NCS )=0.000 E(NOE )=97.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2053.593 E(kin)=8982.344 temperature=506.456 | | Etotal =-11035.937 grad(E)=39.406 E(BOND)=3493.374 E(ANGL)=2517.106 | | E(DIHE)=2926.451 E(IMPR)=244.237 E(VDW )=620.266 E(ELEC)=-20954.308 | | E(HARM)=0.000 E(CDIH)=21.687 E(NCS )=0.000 E(NOE )=95.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.805 E(kin)=243.321 temperature=13.719 | | Etotal =172.018 grad(E)=1.028 E(BOND)=161.685 E(ANGL)=50.089 | | E(DIHE)=30.767 E(IMPR)=7.109 E(VDW )=21.048 E(ELEC)=45.327 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=11.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2213.099 E(kin)=8868.063 temperature=500.013 | | Etotal =-11081.162 grad(E)=39.623 E(BOND)=3428.695 E(ANGL)=2528.795 | | E(DIHE)=2842.820 E(IMPR)=233.391 E(VDW )=620.884 E(ELEC)=-20858.684 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=102.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2191.119 E(kin)=8871.188 temperature=500.189 | | Etotal =-11062.308 grad(E)=39.225 E(BOND)=3450.044 E(ANGL)=2488.105 | | E(DIHE)=2867.720 E(IMPR)=235.406 E(VDW )=601.524 E(ELEC)=-20825.753 | | E(HARM)=0.000 E(CDIH)=19.976 E(NCS )=0.000 E(NOE )=100.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.292 E(kin)=83.158 temperature=4.689 | | Etotal =82.506 grad(E)=0.261 E(BOND)=85.185 E(ANGL)=37.182 | | E(DIHE)=21.387 E(IMPR)=11.070 E(VDW )=24.592 E(ELEC)=66.954 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2122.356 E(kin)=8926.766 temperature=503.322 | | Etotal =-11049.122 grad(E)=39.316 E(BOND)=3471.709 E(ANGL)=2502.605 | | E(DIHE)=2897.086 E(IMPR)=239.821 E(VDW )=610.895 E(ELEC)=-20890.030 | | E(HARM)=0.000 E(CDIH)=20.832 E(NCS )=0.000 E(NOE )=97.961 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.161 E(kin)=190.129 temperature=10.720 | | Etotal =135.546 grad(E)=0.756 E(BOND)=131.029 E(ANGL)=46.432 | | E(DIHE)=39.552 E(IMPR)=10.297 E(VDW )=24.732 E(ELEC)=86.025 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=9.771 | | 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 748457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2356.299 E(kin)=8914.209 temperature=502.614 | | Etotal =-11270.508 grad(E)=39.324 E(BOND)=3304.493 E(ANGL)=2542.397 | | E(DIHE)=2849.061 E(IMPR)=242.264 E(VDW )=542.359 E(ELEC)=-20867.577 | | E(HARM)=0.000 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=98.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.400 E(kin)=8887.834 temperature=501.127 | | Etotal =-11188.235 grad(E)=38.971 E(BOND)=3402.372 E(ANGL)=2509.317 | | E(DIHE)=2852.586 E(IMPR)=226.936 E(VDW )=615.808 E(ELEC)=-20916.973 | | E(HARM)=0.000 E(CDIH)=20.962 E(NCS )=0.000 E(NOE )=100.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.249 E(kin)=95.238 temperature=5.370 | | Etotal =99.242 grad(E)=0.474 E(BOND)=88.728 E(ANGL)=42.038 | | E(DIHE)=13.108 E(IMPR)=6.994 E(VDW )=41.617 E(ELEC)=50.768 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2181.704 E(kin)=8913.789 temperature=502.591 | | Etotal =-11095.493 grad(E)=39.201 E(BOND)=3448.597 E(ANGL)=2504.842 | | E(DIHE)=2882.253 E(IMPR)=235.526 E(VDW )=612.533 E(ELEC)=-20899.011 | | E(HARM)=0.000 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=98.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.869 E(kin)=165.709 temperature=9.343 | | Etotal =140.826 grad(E)=0.694 E(BOND)=123.038 E(ANGL)=45.126 | | E(DIHE)=39.246 E(IMPR)=11.131 E(VDW )=31.472 E(ELEC)=77.162 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=8.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2316.361 E(kin)=8855.728 temperature=499.317 | | Etotal =-11172.089 grad(E)=38.885 E(BOND)=3384.849 E(ANGL)=2502.951 | | E(DIHE)=2848.347 E(IMPR)=197.976 E(VDW )=469.302 E(ELEC)=-20691.578 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=99.586 | | 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)=-2310.076 E(kin)=8860.651 temperature=499.595 | | Etotal =-11170.728 grad(E)=38.881 E(BOND)=3371.923 E(ANGL)=2507.461 | | E(DIHE)=2841.072 E(IMPR)=219.112 E(VDW )=509.808 E(ELEC)=-20743.108 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=104.390 | | 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)=40.146 E(kin)=86.091 temperature=4.854 | | Etotal =88.176 grad(E)=0.416 E(BOND)=86.249 E(ANGL)=51.030 | | E(DIHE)=7.254 E(IMPR)=11.527 E(VDW )=35.049 E(ELEC)=91.727 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2213.797 E(kin)=8900.505 temperature=501.842 | | Etotal =-11114.302 grad(E)=39.121 E(BOND)=3429.428 E(ANGL)=2505.497 | | E(DIHE)=2871.957 E(IMPR)=231.423 E(VDW )=586.852 E(ELEC)=-20860.035 | | E(HARM)=0.000 E(CDIH)=20.310 E(NCS )=0.000 E(NOE )=100.267 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.130 E(kin)=151.582 temperature=8.547 | | Etotal =133.712 grad(E)=0.651 E(BOND)=119.648 E(ANGL)=46.686 | | E(DIHE)=38.552 E(IMPR)=13.291 E(VDW )=55.032 E(ELEC)=105.481 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=8.887 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.03316 0.01116 0.00125 ang. mom. [amu A/ps] : -42882.11519-234396.77013 88798.55563 kin. ener. [Kcal/mol] : 0.43583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2596.984 E(kin)=8500.411 temperature=479.283 | | Etotal =-11097.394 grad(E)=38.252 E(BOND)=3317.064 E(ANGL)=2566.240 | | E(DIHE)=2848.347 E(IMPR)=277.166 E(VDW )=469.302 E(ELEC)=-20691.578 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=99.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3002.168 E(kin)=8456.448 temperature=476.804 | | Etotal =-11458.616 grad(E)=35.888 E(BOND)=2903.969 E(ANGL)=2412.036 | | E(DIHE)=2853.074 E(IMPR)=276.865 E(VDW )=472.662 E(ELEC)=-20516.320 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=126.957 | | 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)=-3061.648 E(kin)=8467.386 temperature=477.421 | | Etotal =-11529.033 grad(E)=36.051 E(BOND)=2963.103 E(ANGL)=2356.367 | | E(DIHE)=2846.103 E(IMPR)=257.505 E(VDW )=438.317 E(ELEC)=-20513.559 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=105.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.892 E(kin)=154.487 temperature=8.711 | | Etotal =111.439 grad(E)=0.511 E(BOND)=82.309 E(ANGL)=40.823 | | E(DIHE)=6.864 E(IMPR)=10.799 E(VDW )=40.206 E(ELEC)=87.616 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=11.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3217.447 E(kin)=8403.831 temperature=473.838 | | Etotal =-11621.278 grad(E)=35.942 E(BOND)=2937.059 E(ANGL)=2400.459 | | E(DIHE)=2858.684 E(IMPR)=250.130 E(VDW )=443.485 E(ELEC)=-20615.274 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=87.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3123.053 E(kin)=8452.037 temperature=476.556 | | Etotal =-11575.089 grad(E)=35.976 E(BOND)=2959.489 E(ANGL)=2362.228 | | E(DIHE)=2858.807 E(IMPR)=250.883 E(VDW )=500.803 E(ELEC)=-20626.712 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=101.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.081 E(kin)=62.202 temperature=3.507 | | Etotal =84.053 grad(E)=0.278 E(BOND)=57.732 E(ANGL)=44.205 | | E(DIHE)=12.437 E(IMPR)=8.247 E(VDW )=29.984 E(ELEC)=75.870 | | E(HARM)=0.000 E(CDIH)=4.321 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)=-3092.350 E(kin)=8459.711 temperature=476.988 | | Etotal =-11552.061 grad(E)=36.014 E(BOND)=2961.296 E(ANGL)=2359.298 | | E(DIHE)=2852.455 E(IMPR)=254.194 E(VDW )=469.560 E(ELEC)=-20570.136 | | E(HARM)=0.000 E(CDIH)=17.766 E(NCS )=0.000 E(NOE )=103.505 | | 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)=103.132 E(kin)=118.011 temperature=6.654 | | Etotal =101.351 grad(E)=0.413 E(BOND)=71.113 E(ANGL)=42.648 | | E(DIHE)=11.885 E(IMPR)=10.163 E(VDW )=47.264 E(ELEC)=99.586 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=10.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3072.113 E(kin)=8431.959 temperature=475.424 | | Etotal =-11504.072 grad(E)=36.088 E(BOND)=2918.927 E(ANGL)=2348.722 | | E(DIHE)=2898.408 E(IMPR)=246.381 E(VDW )=600.279 E(ELEC)=-20627.355 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=95.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3163.257 E(kin)=8407.309 temperature=474.034 | | Etotal =-11570.566 grad(E)=35.912 E(BOND)=2947.889 E(ANGL)=2361.479 | | E(DIHE)=2876.994 E(IMPR)=251.517 E(VDW )=535.970 E(ELEC)=-20654.239 | | E(HARM)=0.000 E(CDIH)=18.700 E(NCS )=0.000 E(NOE )=91.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.602 E(kin)=49.302 temperature=2.780 | | Etotal =66.091 grad(E)=0.292 E(BOND)=52.481 E(ANGL)=30.808 | | E(DIHE)=14.671 E(IMPR)=4.322 E(VDW )=64.740 E(ELEC)=41.477 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3115.986 E(kin)=8442.244 temperature=476.003 | | Etotal =-11558.230 grad(E)=35.980 E(BOND)=2956.827 E(ANGL)=2360.025 | | E(DIHE)=2860.635 E(IMPR)=253.302 E(VDW )=491.697 E(ELEC)=-20598.170 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=99.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.439 E(kin)=103.464 temperature=5.834 | | Etotal =91.543 grad(E)=0.380 E(BOND)=65.798 E(ANGL)=39.115 | | E(DIHE)=17.313 E(IMPR)=8.757 E(VDW )=62.181 E(ELEC)=93.578 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=11.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3229.287 E(kin)=8478.558 temperature=478.051 | | Etotal =-11707.845 grad(E)=35.718 E(BOND)=3003.672 E(ANGL)=2251.523 | | E(DIHE)=2846.061 E(IMPR)=222.050 E(VDW )=612.658 E(ELEC)=-20760.186 | | E(HARM)=0.000 E(CDIH)=19.004 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3161.256 E(kin)=8445.367 temperature=476.180 | | Etotal =-11606.623 grad(E)=35.883 E(BOND)=2942.931 E(ANGL)=2347.741 | | E(DIHE)=2874.667 E(IMPR)=252.785 E(VDW )=624.698 E(ELEC)=-20762.915 | | E(HARM)=0.000 E(CDIH)=17.882 E(NCS )=0.000 E(NOE )=95.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.667 E(kin)=68.516 temperature=3.863 | | Etotal =84.318 grad(E)=0.354 E(BOND)=55.406 E(ANGL)=39.768 | | E(DIHE)=16.137 E(IMPR)=13.458 E(VDW )=45.883 E(ELEC)=45.417 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3127.303 E(kin)=8443.025 temperature=476.047 | | Etotal =-11570.328 grad(E)=35.956 E(BOND)=2953.353 E(ANGL)=2356.954 | | E(DIHE)=2864.143 E(IMPR)=253.173 E(VDW )=524.947 E(ELEC)=-20639.356 | | E(HARM)=0.000 E(CDIH)=18.028 E(NCS )=0.000 E(NOE )=98.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=87.633 E(kin)=95.938 temperature=5.409 | | Etotal =92.204 grad(E)=0.376 E(BOND)=63.645 E(ANGL)=39.638 | | E(DIHE)=18.078 E(IMPR)=10.141 E(VDW )=82.115 E(ELEC)=110.328 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=9.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.03305 -0.07145 -0.00508 ang. mom. [amu A/ps] :-244849.60465 -95333.35845-189653.68309 kin. ener. [Kcal/mol] : 2.21272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3665.915 E(kin)=7949.760 temperature=448.235 | | Etotal =-11615.675 grad(E)=35.260 E(BOND)=2949.122 E(ANGL)=2309.423 | | E(DIHE)=2846.061 E(IMPR)=310.870 E(VDW )=612.658 E(ELEC)=-20760.186 | | E(HARM)=0.000 E(CDIH)=19.004 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 | ------------------------------------------------------------------------------- NBONDS: found 750107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4014.941 E(kin)=7988.723 temperature=450.432 | | Etotal =-12003.664 grad(E)=34.306 E(BOND)=2711.485 E(ANGL)=2243.640 | | E(DIHE)=2860.933 E(IMPR)=279.307 E(VDW )=530.573 E(ELEC)=-20741.054 | | E(HARM)=0.000 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=96.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3929.888 E(kin)=8023.140 temperature=452.373 | | Etotal =-11953.028 grad(E)=34.315 E(BOND)=2756.920 E(ANGL)=2225.199 | | E(DIHE)=2865.048 E(IMPR)=281.059 E(VDW )=566.398 E(ELEC)=-20763.261 | | E(HARM)=0.000 E(CDIH)=16.784 E(NCS )=0.000 E(NOE )=98.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.437 E(kin)=66.910 temperature=3.773 | | Etotal =68.014 grad(E)=0.266 E(BOND)=54.005 E(ANGL)=32.985 | | E(DIHE)=9.022 E(IMPR)=12.735 E(VDW )=46.176 E(ELEC)=40.856 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=11.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4038.175 E(kin)=7986.050 temperature=450.282 | | Etotal =-12024.224 grad(E)=34.610 E(BOND)=2792.318 E(ANGL)=2176.522 | | E(DIHE)=2878.127 E(IMPR)=285.153 E(VDW )=539.762 E(ELEC)=-20803.964 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=93.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4065.029 E(kin)=7985.739 temperature=450.264 | | Etotal =-12050.768 grad(E)=34.162 E(BOND)=2731.107 E(ANGL)=2185.803 | | E(DIHE)=2873.110 E(IMPR)=284.949 E(VDW )=580.014 E(ELEC)=-20811.623 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=86.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.809 E(kin)=55.864 temperature=3.150 | | Etotal =56.077 grad(E)=0.309 E(BOND)=50.118 E(ANGL)=44.697 | | E(DIHE)=12.044 E(IMPR)=11.640 E(VDW )=24.114 E(ELEC)=41.373 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3997.458 E(kin)=8004.440 temperature=451.318 | | Etotal =-12001.898 grad(E)=34.239 E(BOND)=2744.014 E(ANGL)=2205.501 | | E(DIHE)=2869.079 E(IMPR)=283.004 E(VDW )=573.206 E(ELEC)=-20787.442 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=92.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=95.507 E(kin)=64.410 temperature=3.632 | | Etotal =79.206 grad(E)=0.298 E(BOND)=53.672 E(ANGL)=43.942 | | E(DIHE)=11.379 E(IMPR)=12.354 E(VDW )=37.459 E(ELEC)=47.699 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=11.606 | | 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 750738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4075.310 E(kin)=7950.409 temperature=448.272 | | Etotal =-12025.719 grad(E)=34.221 E(BOND)=2728.763 E(ANGL)=2180.878 | | E(DIHE)=2871.109 E(IMPR)=287.038 E(VDW )=532.657 E(ELEC)=-20739.394 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=102.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4121.092 E(kin)=7983.700 temperature=450.149 | | Etotal =-12104.791 grad(E)=34.044 E(BOND)=2720.677 E(ANGL)=2172.296 | | E(DIHE)=2862.787 E(IMPR)=288.637 E(VDW )=556.483 E(ELEC)=-20817.935 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=96.793 | | 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)=30.895 E(kin)=61.776 temperature=3.483 | | Etotal =64.159 grad(E)=0.328 E(BOND)=51.816 E(ANGL)=38.264 | | E(DIHE)=10.858 E(IMPR)=10.319 E(VDW )=17.026 E(ELEC)=33.168 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=4.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4038.669 E(kin)=7997.526 temperature=450.929 | | Etotal =-12036.196 grad(E)=34.174 E(BOND)=2736.235 E(ANGL)=2194.433 | | E(DIHE)=2866.982 E(IMPR)=284.882 E(VDW )=567.632 E(ELEC)=-20797.606 | | E(HARM)=0.000 E(CDIH)=17.182 E(NCS )=0.000 E(NOE )=94.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.974 E(kin)=64.291 temperature=3.625 | | Etotal =88.922 grad(E)=0.322 E(BOND)=54.189 E(ANGL)=44.948 | | E(DIHE)=11.594 E(IMPR)=12.012 E(VDW )=33.079 E(ELEC)=45.718 | | E(HARM)=0.000 E(CDIH)=4.406 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 | ------------------------------------------------------------------------------- NBONDS: found 750129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4136.768 E(kin)=8008.670 temperature=451.557 | | Etotal =-12145.438 grad(E)=33.819 E(BOND)=2697.194 E(ANGL)=2209.409 | | E(DIHE)=2845.891 E(IMPR)=286.881 E(VDW )=492.689 E(ELEC)=-20796.927 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=104.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4102.060 E(kin)=7989.517 temperature=450.477 | | Etotal =-12091.577 grad(E)=34.074 E(BOND)=2724.044 E(ANGL)=2192.375 | | E(DIHE)=2850.558 E(IMPR)=292.458 E(VDW )=504.778 E(ELEC)=-20775.162 | | E(HARM)=0.000 E(CDIH)=17.711 E(NCS )=0.000 E(NOE )=101.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.508 E(kin)=46.584 temperature=2.627 | | Etotal =63.614 grad(E)=0.194 E(BOND)=41.816 E(ANGL)=39.920 | | E(DIHE)=7.940 E(IMPR)=11.274 E(VDW )=17.733 E(ELEC)=33.918 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=4.823 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4054.517 E(kin)=7995.524 temperature=450.816 | | Etotal =-12050.041 grad(E)=34.149 E(BOND)=2733.187 E(ANGL)=2193.918 | | E(DIHE)=2862.876 E(IMPR)=286.776 E(VDW )=551.918 E(ELEC)=-20791.995 | | E(HARM)=0.000 E(CDIH)=17.314 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 200 steps ----------------------- | E(kin)+E(total)=93.084 E(kin)=60.453 temperature=3.409 | | Etotal =86.702 grad(E)=0.298 E(BOND)=51.647 E(ANGL)=43.755 | | E(DIHE)=12.929 E(IMPR)=12.278 E(VDW )=40.497 E(ELEC)=44.155 | | E(HARM)=0.000 E(CDIH)=4.189 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.03145 -0.00483 0.01111 ang. mom. [amu A/ps] : 174984.16741-168484.77083-298356.06981 kin. ener. [Kcal/mol] : 0.40374 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4499.099 E(kin)=7519.255 temperature=423.962 | | Etotal =-12018.354 grad(E)=33.501 E(BOND)=2650.526 E(ANGL)=2268.410 | | E(DIHE)=2845.891 E(IMPR)=401.634 E(VDW )=492.689 E(ELEC)=-20796.927 | | E(HARM)=0.000 E(CDIH)=14.729 E(NCS )=0.000 E(NOE )=104.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4878.352 E(kin)=7674.144 temperature=432.695 | | Etotal =-12552.495 grad(E)=32.055 E(BOND)=2466.476 E(ANGL)=2036.398 | | E(DIHE)=2857.633 E(IMPR)=334.938 E(VDW )=612.423 E(ELEC)=-20971.292 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=94.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4744.979 E(kin)=7586.124 temperature=427.732 | | Etotal =-12331.103 grad(E)=32.802 E(BOND)=2549.693 E(ANGL)=2116.115 | | E(DIHE)=2849.400 E(IMPR)=341.742 E(VDW )=536.423 E(ELEC)=-20841.296 | | E(HARM)=0.000 E(CDIH)=14.974 E(NCS )=0.000 E(NOE )=101.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.671 E(kin)=64.936 temperature=3.661 | | Etotal =85.327 grad(E)=0.338 E(BOND)=43.805 E(ANGL)=42.441 | | E(DIHE)=6.886 E(IMPR)=20.443 E(VDW )=36.666 E(ELEC)=56.721 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4873.482 E(kin)=7546.535 temperature=425.500 | | Etotal =-12420.017 grad(E)=32.769 E(BOND)=2579.941 E(ANGL)=2047.387 | | E(DIHE)=2881.097 E(IMPR)=292.243 E(VDW )=614.526 E(ELEC)=-20947.110 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=99.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4918.157 E(kin)=7534.942 temperature=424.847 | | Etotal =-12453.099 grad(E)=32.676 E(BOND)=2542.566 E(ANGL)=2064.159 | | E(DIHE)=2872.407 E(IMPR)=315.747 E(VDW )=612.700 E(ELEC)=-20970.739 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=93.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.767 E(kin)=48.072 temperature=2.710 | | Etotal =61.371 grad(E)=0.272 E(BOND)=39.224 E(ANGL)=43.396 | | E(DIHE)=8.768 E(IMPR)=13.286 E(VDW )=27.494 E(ELEC)=29.519 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=4.048 | | 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)=-4831.568 E(kin)=7560.533 temperature=426.289 | | Etotal =-12392.101 grad(E)=32.739 E(BOND)=2546.129 E(ANGL)=2090.137 | | E(DIHE)=2860.903 E(IMPR)=328.745 E(VDW )=574.561 E(ELEC)=-20906.018 | | E(HARM)=0.000 E(CDIH)=15.840 E(NCS )=0.000 E(NOE )=97.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.171 E(kin)=62.600 temperature=3.530 | | Etotal =96.147 grad(E)=0.313 E(BOND)=41.730 E(ANGL)=50.170 | | E(DIHE)=13.945 E(IMPR)=21.590 E(VDW )=50.047 E(ELEC)=78.951 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=7.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4906.251 E(kin)=7537.649 temperature=424.999 | | Etotal =-12443.901 grad(E)=32.681 E(BOND)=2597.729 E(ANGL)=2074.410 | | E(DIHE)=2874.278 E(IMPR)=277.189 E(VDW )=614.612 E(ELEC)=-20990.711 | | E(HARM)=0.000 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=98.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4899.060 E(kin)=7541.364 temperature=425.209 | | Etotal =-12440.424 grad(E)=32.734 E(BOND)=2557.450 E(ANGL)=2047.707 | | E(DIHE)=2867.131 E(IMPR)=293.750 E(VDW )=643.995 E(ELEC)=-20962.996 | | E(HARM)=0.000 E(CDIH)=16.668 E(NCS )=0.000 E(NOE )=95.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.054 E(kin)=36.900 temperature=2.081 | | Etotal =41.931 grad(E)=0.281 E(BOND)=38.501 E(ANGL)=23.433 | | E(DIHE)=10.821 E(IMPR)=10.325 E(VDW )=14.722 E(ELEC)=34.290 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=10.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4854.065 E(kin)=7554.143 temperature=425.929 | | Etotal =-12408.208 grad(E)=32.737 E(BOND)=2549.903 E(ANGL)=2075.994 | | E(DIHE)=2862.979 E(IMPR)=317.080 E(VDW )=597.706 E(ELEC)=-20925.010 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=97.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.645 E(kin)=56.107 temperature=3.164 | | Etotal =85.252 grad(E)=0.303 E(BOND)=41.031 E(ANGL)=47.551 | | E(DIHE)=13.315 E(IMPR)=24.869 E(VDW )=53.041 E(ELEC)=72.587 | | E(HARM)=0.000 E(CDIH)=4.047 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 748582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4864.010 E(kin)=7502.527 temperature=423.019 | | Etotal =-12366.537 grad(E)=32.965 E(BOND)=2602.061 E(ANGL)=2073.267 | | E(DIHE)=2852.899 E(IMPR)=305.484 E(VDW )=594.757 E(ELEC)=-20914.219 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=103.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4835.654 E(kin)=7532.754 temperature=424.723 | | Etotal =-12368.408 grad(E)=32.787 E(BOND)=2568.361 E(ANGL)=2069.432 | | E(DIHE)=2859.219 E(IMPR)=298.015 E(VDW )=590.042 E(ELEC)=-20867.612 | | E(HARM)=0.000 E(CDIH)=13.860 E(NCS )=0.000 E(NOE )=100.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.225 E(kin)=55.012 temperature=3.102 | | Etotal =69.637 grad(E)=0.229 E(BOND)=40.066 E(ANGL)=30.583 | | E(DIHE)=11.445 E(IMPR)=11.437 E(VDW )=21.851 E(ELEC)=43.985 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=6.732 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4849.462 E(kin)=7548.796 temperature=425.628 | | Etotal =-12398.258 grad(E)=32.750 E(BOND)=2554.517 E(ANGL)=2074.354 | | E(DIHE)=2862.039 E(IMPR)=312.313 E(VDW )=595.790 E(ELEC)=-20910.661 | | E(HARM)=0.000 E(CDIH)=15.552 E(NCS )=0.000 E(NOE )=97.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.160 E(kin)=56.598 temperature=3.191 | | Etotal =83.428 grad(E)=0.287 E(BOND)=41.568 E(ANGL)=44.020 | | E(DIHE)=12.976 E(IMPR)=23.763 E(VDW )=47.333 E(ELEC)=71.085 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=8.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.05944 -0.02663 -0.01318 ang. mom. [amu A/ps] : -47463.40493-330196.01818 -62415.65901 kin. ener. [Kcal/mol] : 1.57022 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5100.060 E(kin)=7136.564 temperature=402.385 | | Etotal =-12236.624 grad(E)=32.704 E(BOND)=2556.220 E(ANGL)=2126.827 | | E(DIHE)=2852.899 E(IMPR)=427.678 E(VDW )=594.757 E(ELEC)=-20914.219 | | E(HARM)=0.000 E(CDIH)=15.934 E(NCS )=0.000 E(NOE )=103.279 | | 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 747657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5701.270 E(kin)=7081.057 temperature=399.255 | | Etotal =-12782.328 grad(E)=31.664 E(BOND)=2460.864 E(ANGL)=2030.100 | | E(DIHE)=2870.459 E(IMPR)=321.963 E(VDW )=604.984 E(ELEC)=-21178.053 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=98.994 | | 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)=-5513.498 E(kin)=7166.678 temperature=404.083 | | Etotal =-12680.177 grad(E)=31.639 E(BOND)=2445.845 E(ANGL)=1959.429 | | E(DIHE)=2875.790 E(IMPR)=339.027 E(VDW )=584.093 E(ELEC)=-20995.019 | | E(HARM)=0.000 E(CDIH)=15.339 E(NCS )=0.000 E(NOE )=95.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.168 E(kin)=70.605 temperature=3.981 | | Etotal =111.486 grad(E)=0.294 E(BOND)=49.122 E(ANGL)=38.029 | | E(DIHE)=13.297 E(IMPR)=23.644 E(VDW )=21.818 E(ELEC)=77.823 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=8.666 | | 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 747567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5771.616 E(kin)=7035.367 temperature=396.679 | | Etotal =-12806.983 grad(E)=31.424 E(BOND)=2499.618 E(ANGL)=1943.118 | | E(DIHE)=2865.639 E(IMPR)=323.186 E(VDW )=589.942 E(ELEC)=-21127.873 | | E(HARM)=0.000 E(CDIH)=12.242 E(NCS )=0.000 E(NOE )=87.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5806.734 E(kin)=7100.958 temperature=400.377 | | Etotal =-12907.692 grad(E)=31.273 E(BOND)=2404.187 E(ANGL)=1925.326 | | E(DIHE)=2870.374 E(IMPR)=313.122 E(VDW )=610.118 E(ELEC)=-21141.071 | | E(HARM)=0.000 E(CDIH)=15.059 E(NCS )=0.000 E(NOE )=95.193 | | 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)=50.641 E(kin)=50.987 temperature=2.875 | | Etotal =60.931 grad(E)=0.215 E(BOND)=41.137 E(ANGL)=36.271 | | E(DIHE)=9.216 E(IMPR)=14.220 E(VDW )=14.238 E(ELEC)=52.270 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=16.273 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5660.116 E(kin)=7133.818 temperature=402.230 | | Etotal =-12793.935 grad(E)=31.456 E(BOND)=2425.016 E(ANGL)=1942.378 | | E(DIHE)=2873.082 E(IMPR)=326.074 E(VDW )=597.105 E(ELEC)=-21068.045 | | E(HARM)=0.000 E(CDIH)=15.199 E(NCS )=0.000 E(NOE )=95.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.430 E(kin)=69.801 temperature=3.936 | | Etotal =144.954 grad(E)=0.316 E(BOND)=49.865 E(ANGL)=40.886 | | E(DIHE)=11.756 E(IMPR)=23.418 E(VDW )=22.555 E(ELEC)=98.626 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=13.037 | | 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 747966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5868.173 E(kin)=7202.731 temperature=406.115 | | Etotal =-13070.904 grad(E)=30.712 E(BOND)=2399.792 E(ANGL)=1841.264 | | E(DIHE)=2869.607 E(IMPR)=320.575 E(VDW )=626.072 E(ELEC)=-21245.122 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=106.310 | | 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)=-5777.830 E(kin)=7109.075 temperature=400.835 | | Etotal =-12886.905 grad(E)=31.318 E(BOND)=2393.457 E(ANGL)=1917.163 | | E(DIHE)=2875.851 E(IMPR)=326.960 E(VDW )=567.086 E(ELEC)=-21074.464 | | E(HARM)=0.000 E(CDIH)=15.178 E(NCS )=0.000 E(NOE )=91.864 | | 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)=38.381 E(kin)=39.611 temperature=2.233 | | Etotal =64.910 grad(E)=0.268 E(BOND)=32.875 E(ANGL)=30.427 | | E(DIHE)=9.375 E(IMPR)=9.726 E(VDW )=36.351 E(ELEC)=85.515 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5699.354 E(kin)=7125.570 temperature=401.765 | | Etotal =-12824.925 grad(E)=31.410 E(BOND)=2414.496 E(ANGL)=1933.973 | | E(DIHE)=2874.005 E(IMPR)=326.370 E(VDW )=587.099 E(ELEC)=-21070.185 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=94.125 | | 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)=164.287 E(kin)=62.507 temperature=3.524 | | Etotal =131.655 grad(E)=0.308 E(BOND)=47.321 E(ANGL)=39.552 | | E(DIHE)=11.097 E(IMPR)=19.932 E(VDW )=31.303 E(ELEC)=94.506 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=12.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5892.972 E(kin)=7038.611 temperature=396.862 | | Etotal =-12931.583 grad(E)=31.526 E(BOND)=2505.355 E(ANGL)=1876.054 | | E(DIHE)=2885.852 E(IMPR)=305.105 E(VDW )=728.012 E(ELEC)=-21336.446 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=95.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5911.201 E(kin)=7095.480 temperature=400.068 | | Etotal =-13006.681 grad(E)=31.185 E(BOND)=2396.607 E(ANGL)=1906.681 | | E(DIHE)=2871.991 E(IMPR)=313.138 E(VDW )=676.144 E(ELEC)=-21287.210 | | E(HARM)=0.000 E(CDIH)=16.198 E(NCS )=0.000 E(NOE )=99.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.429 E(kin)=41.305 temperature=2.329 | | Etotal =45.927 grad(E)=0.240 E(BOND)=46.733 E(ANGL)=28.829 | | E(DIHE)=7.877 E(IMPR)=9.471 E(VDW )=56.549 E(ELEC)=64.894 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=5.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5752.316 E(kin)=7118.048 temperature=401.341 | | Etotal =-12870.364 grad(E)=31.354 E(BOND)=2410.024 E(ANGL)=1927.150 | | E(DIHE)=2873.502 E(IMPR)=323.062 E(VDW )=609.360 E(ELEC)=-21124.441 | | E(HARM)=0.000 E(CDIH)=15.444 E(NCS )=0.000 E(NOE )=95.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.725 E(kin)=59.386 temperature=3.348 | | Etotal =140.432 grad(E)=0.308 E(BOND)=47.806 E(ANGL)=38.996 | | E(DIHE)=10.423 E(IMPR)=18.794 E(VDW )=54.964 E(ELEC)=128.774 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=11.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.02749 -0.00247 -0.00483 ang. mom. [amu A/ps] : 11149.08007 14396.54846-187102.50579 kin. ener. [Kcal/mol] : 0.27903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6088.162 E(kin)=6714.399 temperature=378.581 | | Etotal =-12802.562 grad(E)=31.330 E(BOND)=2462.807 E(ANGL)=1925.580 | | E(DIHE)=2885.852 E(IMPR)=427.148 E(VDW )=728.012 E(ELEC)=-21336.446 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=95.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6639.189 E(kin)=6685.090 temperature=376.929 | | Etotal =-13324.279 grad(E)=30.482 E(BOND)=2302.779 E(ANGL)=1829.258 | | E(DIHE)=2873.622 E(IMPR)=287.873 E(VDW )=577.278 E(ELEC)=-21321.630 | | E(HARM)=0.000 E(CDIH)=16.729 E(NCS )=0.000 E(NOE )=109.811 | | 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)=-6405.562 E(kin)=6717.632 temperature=378.764 | | Etotal =-13123.195 grad(E)=30.724 E(BOND)=2337.314 E(ANGL)=1860.085 | | E(DIHE)=2871.023 E(IMPR)=338.119 E(VDW )=683.237 E(ELEC)=-21327.174 | | E(HARM)=0.000 E(CDIH)=15.111 E(NCS )=0.000 E(NOE )=99.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.570 E(kin)=43.521 temperature=2.454 | | Etotal =136.779 grad(E)=0.249 E(BOND)=42.056 E(ANGL)=40.546 | | E(DIHE)=10.271 E(IMPR)=36.043 E(VDW )=71.863 E(ELEC)=29.675 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6752.189 E(kin)=6605.653 temperature=372.450 | | Etotal =-13357.842 grad(E)=30.615 E(BOND)=2359.789 E(ANGL)=1833.361 | | E(DIHE)=2867.558 E(IMPR)=323.547 E(VDW )=725.457 E(ELEC)=-21575.779 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=93.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6675.699 E(kin)=6663.007 temperature=375.684 | | Etotal =-13338.706 grad(E)=30.424 E(BOND)=2300.920 E(ANGL)=1829.989 | | E(DIHE)=2881.773 E(IMPR)=323.683 E(VDW )=653.463 E(ELEC)=-21438.371 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=94.091 | | 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)=36.818 E(kin)=38.671 temperature=2.180 | | Etotal =56.302 grad(E)=0.220 E(BOND)=39.212 E(ANGL)=30.924 | | E(DIHE)=8.489 E(IMPR)=16.317 E(VDW )=33.467 E(ELEC)=81.546 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=7.760 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6540.631 E(kin)=6690.320 temperature=377.224 | | Etotal =-13230.950 grad(E)=30.574 E(BOND)=2319.117 E(ANGL)=1845.037 | | E(DIHE)=2876.398 E(IMPR)=330.901 E(VDW )=668.350 E(ELEC)=-21382.772 | | E(HARM)=0.000 E(CDIH)=15.429 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 100 steps ----------------------- | E(kin)+E(total)=173.513 E(kin)=49.404 temperature=2.786 | | Etotal =150.168 grad(E)=0.279 E(BOND)=44.545 E(ANGL)=39.072 | | E(DIHE)=10.848 E(IMPR)=28.893 E(VDW )=57.998 E(ELEC)=82.803 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6829.915 E(kin)=6692.668 temperature=377.356 | | Etotal =-13522.583 grad(E)=30.149 E(BOND)=2276.622 E(ANGL)=1777.348 | | E(DIHE)=2878.191 E(IMPR)=325.467 E(VDW )=746.188 E(ELEC)=-21634.894 | | E(HARM)=0.000 E(CDIH)=15.446 E(NCS )=0.000 E(NOE )=93.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6796.872 E(kin)=6662.542 temperature=375.658 | | Etotal =-13459.414 grad(E)=30.259 E(BOND)=2293.380 E(ANGL)=1826.167 | | E(DIHE)=2870.890 E(IMPR)=320.159 E(VDW )=754.667 E(ELEC)=-21628.724 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=90.278 | | 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)=19.267 E(kin)=35.867 temperature=2.022 | | Etotal =37.085 grad(E)=0.178 E(BOND)=45.293 E(ANGL)=25.786 | | E(DIHE)=6.137 E(IMPR)=12.415 E(VDW )=16.257 E(ELEC)=35.404 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=8.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6626.044 E(kin)=6681.061 temperature=376.702 | | Etotal =-13307.105 grad(E)=30.469 E(BOND)=2310.538 E(ANGL)=1838.747 | | E(DIHE)=2874.562 E(IMPR)=327.320 E(VDW )=697.122 E(ELEC)=-21464.756 | | E(HARM)=0.000 E(CDIH)=14.875 E(NCS )=0.000 E(NOE )=94.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.510 E(kin)=47.196 temperature=2.661 | | Etotal =164.594 grad(E)=0.290 E(BOND)=46.410 E(ANGL)=36.311 | | E(DIHE)=9.887 E(IMPR)=25.170 E(VDW )=63.137 E(ELEC)=135.763 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6826.972 E(kin)=6678.760 temperature=376.572 | | Etotal =-13505.731 grad(E)=30.380 E(BOND)=2297.510 E(ANGL)=1772.454 | | E(DIHE)=2864.186 E(IMPR)=295.716 E(VDW )=706.267 E(ELEC)=-21563.087 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=103.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6802.111 E(kin)=6650.756 temperature=374.993 | | Etotal =-13452.868 grad(E)=30.224 E(BOND)=2289.663 E(ANGL)=1818.525 | | E(DIHE)=2864.741 E(IMPR)=311.642 E(VDW )=700.989 E(ELEC)=-21546.784 | | E(HARM)=0.000 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=96.668 | | 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)=22.559 E(kin)=31.671 temperature=1.786 | | Etotal =36.274 grad(E)=0.141 E(BOND)=40.716 E(ANGL)=19.893 | | E(DIHE)=8.549 E(IMPR)=10.239 E(VDW )=31.343 E(ELEC)=49.897 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=6.504 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6670.061 E(kin)=6673.484 temperature=376.275 | | Etotal =-13343.546 grad(E)=30.408 E(BOND)=2305.319 E(ANGL)=1833.691 | | E(DIHE)=2872.107 E(IMPR)=323.401 E(VDW )=698.089 E(ELEC)=-21485.263 | | E(HARM)=0.000 E(CDIH)=14.079 E(NCS )=0.000 E(NOE )=95.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.967 E(kin)=45.756 temperature=2.580 | | Etotal =156.943 grad(E)=0.282 E(BOND)=45.952 E(ANGL)=34.125 | | E(DIHE)=10.472 E(IMPR)=23.398 E(VDW )=56.905 E(ELEC)=125.330 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.656 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.05520 0.00798 -0.02506 ang. mom. [amu A/ps] : 145800.65493-238379.37323 386173.03946 kin. ener. [Kcal/mol] : 1.32921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7091.272 E(kin)=6286.210 temperature=354.439 | | Etotal =-13377.482 grad(E)=30.302 E(BOND)=2259.376 E(ANGL)=1820.551 | | E(DIHE)=2864.186 E(IMPR)=414.003 E(VDW )=706.267 E(ELEC)=-21563.087 | | E(HARM)=0.000 E(CDIH)=17.237 E(NCS )=0.000 E(NOE )=103.986 | | 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 752422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7741.222 E(kin)=6200.030 temperature=349.579 | | Etotal =-13941.251 grad(E)=29.101 E(BOND)=2131.166 E(ANGL)=1709.595 | | E(DIHE)=2846.048 E(IMPR)=315.384 E(VDW )=677.931 E(ELEC)=-21730.735 | | E(HARM)=0.000 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=92.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7527.978 E(kin)=6284.958 temperature=354.368 | | Etotal =-13812.936 grad(E)=29.271 E(BOND)=2182.630 E(ANGL)=1721.229 | | E(DIHE)=2854.116 E(IMPR)=326.879 E(VDW )=666.987 E(ELEC)=-21673.759 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=98.188 | | 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)=199.644 E(kin)=62.140 temperature=3.504 | | Etotal =159.973 grad(E)=0.351 E(BOND)=42.252 E(ANGL)=32.790 | | E(DIHE)=9.775 E(IMPR)=24.002 E(VDW )=29.014 E(ELEC)=60.848 | | E(HARM)=0.000 E(CDIH)=4.087 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 | ------------------------------------------------------------------------------- NBONDS: found 752076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7807.211 E(kin)=6203.626 temperature=349.782 | | Etotal =-14010.837 grad(E)=28.809 E(BOND)=2143.116 E(ANGL)=1705.650 | | E(DIHE)=2870.863 E(IMPR)=319.375 E(VDW )=823.986 E(ELEC)=-21968.309 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=81.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7787.444 E(kin)=6215.439 temperature=350.448 | | Etotal =-14002.884 grad(E)=28.961 E(BOND)=2154.211 E(ANGL)=1700.230 | | E(DIHE)=2856.954 E(IMPR)=316.693 E(VDW )=733.806 E(ELEC)=-21872.383 | | E(HARM)=0.000 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=94.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.172 E(kin)=41.058 temperature=2.315 | | Etotal =47.253 grad(E)=0.308 E(BOND)=30.086 E(ANGL)=29.014 | | E(DIHE)=7.410 E(IMPR)=11.516 E(VDW )=47.509 E(ELEC)=69.602 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=6.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7657.711 E(kin)=6250.198 temperature=352.408 | | Etotal =-13907.910 grad(E)=29.116 E(BOND)=2168.420 E(ANGL)=1710.729 | | E(DIHE)=2855.535 E(IMPR)=321.786 E(VDW )=700.396 E(ELEC)=-21773.071 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=96.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.834 E(kin)=63.101 temperature=3.558 | | Etotal =151.434 grad(E)=0.365 E(BOND)=39.334 E(ANGL)=32.692 | | E(DIHE)=8.789 E(IMPR)=19.501 E(VDW )=51.630 E(ELEC)=118.896 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=6.401 | | 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 752793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7908.918 E(kin)=6253.608 temperature=352.600 | | Etotal =-14162.526 grad(E)=28.692 E(BOND)=2120.654 E(ANGL)=1677.287 | | E(DIHE)=2856.555 E(IMPR)=321.313 E(VDW )=743.187 E(ELEC)=-21986.019 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=92.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7834.314 E(kin)=6221.240 temperature=350.775 | | Etotal =-14055.553 grad(E)=28.890 E(BOND)=2156.631 E(ANGL)=1690.913 | | E(DIHE)=2855.964 E(IMPR)=313.024 E(VDW )=822.266 E(ELEC)=-22001.694 | | E(HARM)=0.000 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=94.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.771 E(kin)=36.799 temperature=2.075 | | Etotal =62.692 grad(E)=0.180 E(BOND)=28.701 E(ANGL)=25.885 | | E(DIHE)=7.082 E(IMPR)=11.872 E(VDW )=58.307 E(ELEC)=48.349 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=7.013 | | 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)=-7716.579 E(kin)=6240.545 temperature=351.864 | | Etotal =-13957.124 grad(E)=29.041 E(BOND)=2164.491 E(ANGL)=1704.124 | | E(DIHE)=2855.678 E(IMPR)=318.865 E(VDW )=741.020 E(ELEC)=-21849.278 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=95.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.053 E(kin)=57.378 temperature=3.235 | | Etotal =146.432 grad(E)=0.333 E(BOND)=36.563 E(ANGL)=31.986 | | E(DIHE)=8.262 E(IMPR)=17.821 E(VDW )=78.809 E(ELEC)=147.711 | | E(HARM)=0.000 E(CDIH)=3.564 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 754896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7868.493 E(kin)=6256.537 temperature=352.766 | | Etotal =-14125.030 grad(E)=28.532 E(BOND)=2108.839 E(ANGL)=1651.295 | | E(DIHE)=2878.554 E(IMPR)=325.160 E(VDW )=738.646 E(ELEC)=-21927.863 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=89.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7919.180 E(kin)=6201.837 temperature=349.681 | | Etotal =-14121.017 grad(E)=28.715 E(BOND)=2125.577 E(ANGL)=1681.240 | | E(DIHE)=2866.111 E(IMPR)=328.053 E(VDW )=715.907 E(ELEC)=-21945.006 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=94.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.449 E(kin)=33.366 temperature=1.881 | | Etotal =39.256 grad(E)=0.208 E(BOND)=23.507 E(ANGL)=24.005 | | E(DIHE)=6.565 E(IMPR)=9.829 E(VDW )=27.734 E(ELEC)=34.858 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=13.223 | | 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)=-7767.229 E(kin)=6230.868 temperature=351.318 | | Etotal =-13998.097 grad(E)=28.959 E(BOND)=2154.762 E(ANGL)=1698.403 | | E(DIHE)=2858.286 E(IMPR)=321.162 E(VDW )=734.741 E(ELEC)=-21873.210 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=95.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.104 E(kin)=55.032 temperature=3.103 | | Etotal =146.640 grad(E)=0.337 E(BOND)=37.746 E(ANGL)=31.774 | | E(DIHE)=9.076 E(IMPR)=16.678 E(VDW )=70.489 E(ELEC)=135.595 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=8.790 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.02531 -0.01647 -0.04712 ang. mom. [amu A/ps] :-193663.42476 64487.71937 33157.16099 kin. ener. [Kcal/mol] : 1.11337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8271.133 E(kin)=5712.047 temperature=322.065 | | Etotal =-13983.180 grad(E)=28.581 E(BOND)=2073.228 E(ANGL)=1698.692 | | E(DIHE)=2878.554 E(IMPR)=455.224 E(VDW )=738.646 E(ELEC)=-21927.863 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=89.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8787.161 E(kin)=5796.371 temperature=326.820 | | Etotal =-14583.531 grad(E)=27.767 E(BOND)=2002.776 E(ANGL)=1563.229 | | E(DIHE)=2877.792 E(IMPR)=309.320 E(VDW )=749.323 E(ELEC)=-22194.912 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=94.652 | | 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)=-8571.047 E(kin)=5828.763 temperature=328.646 | | Etotal =-14399.810 grad(E)=28.040 E(BOND)=2051.904 E(ANGL)=1599.853 | | E(DIHE)=2876.300 E(IMPR)=336.174 E(VDW )=760.299 E(ELEC)=-22136.262 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=97.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.018 E(kin)=42.142 temperature=2.376 | | Etotal =159.188 grad(E)=0.221 E(BOND)=31.839 E(ANGL)=38.661 | | E(DIHE)=7.304 E(IMPR)=30.774 E(VDW )=21.540 E(ELEC)=83.798 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=9.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8901.321 E(kin)=5795.304 temperature=326.760 | | Etotal =-14696.624 grad(E)=27.400 E(BOND)=1992.515 E(ANGL)=1563.860 | | E(DIHE)=2868.231 E(IMPR)=330.575 E(VDW )=871.629 E(ELEC)=-22424.986 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=82.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8824.468 E(kin)=5777.678 temperature=325.766 | | Etotal =-14602.146 grad(E)=27.722 E(BOND)=2035.065 E(ANGL)=1572.109 | | E(DIHE)=2866.515 E(IMPR)=322.517 E(VDW )=820.859 E(ELEC)=-22326.606 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=93.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.665 E(kin)=29.818 temperature=1.681 | | Etotal =47.207 grad(E)=0.156 E(BOND)=29.988 E(ANGL)=20.835 | | E(DIHE)=9.633 E(IMPR)=12.205 E(VDW )=39.533 E(ELEC)=82.907 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8697.758 E(kin)=5803.220 temperature=327.206 | | Etotal =-14500.978 grad(E)=27.881 E(BOND)=2043.484 E(ANGL)=1585.981 | | E(DIHE)=2871.408 E(IMPR)=329.346 E(VDW )=790.579 E(ELEC)=-22231.434 | | E(HARM)=0.000 E(CDIH)=14.349 E(NCS )=0.000 E(NOE )=95.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.357 E(kin)=44.553 temperature=2.512 | | Etotal =154.982 grad(E)=0.249 E(BOND)=32.053 E(ANGL)=34.012 | | E(DIHE)=9.849 E(IMPR)=24.385 E(VDW )=43.935 E(ELEC)=126.513 | | E(HARM)=0.000 E(CDIH)=3.050 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 | ------------------------------------------------------------------------------- NBONDS: found 758025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9014.053 E(kin)=5780.405 temperature=325.920 | | Etotal =-14794.458 grad(E)=27.228 E(BOND)=1967.574 E(ANGL)=1548.181 | | E(DIHE)=2853.959 E(IMPR)=291.834 E(VDW )=817.025 E(ELEC)=-22394.289 | | E(HARM)=0.000 E(CDIH)=14.126 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8963.795 E(kin)=5777.439 temperature=325.752 | | Etotal =-14741.234 grad(E)=27.597 E(BOND)=2019.208 E(ANGL)=1567.094 | | E(DIHE)=2862.634 E(IMPR)=303.073 E(VDW )=834.380 E(ELEC)=-22441.461 | | E(HARM)=0.000 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=100.173 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.282 E(kin)=35.789 temperature=2.018 | | Etotal =60.926 grad(E)=0.194 E(BOND)=35.741 E(ANGL)=31.047 | | E(DIHE)=10.815 E(IMPR)=13.206 E(VDW )=26.685 E(ELEC)=28.076 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=5.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8786.437 E(kin)=5794.626 temperature=326.721 | | Etotal =-14581.063 grad(E)=27.787 E(BOND)=2035.392 E(ANGL)=1579.685 | | E(DIHE)=2868.483 E(IMPR)=320.588 E(VDW )=805.179 E(ELEC)=-22301.443 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=96.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.632 E(kin)=43.566 temperature=2.456 | | Etotal =173.429 grad(E)=0.268 E(BOND)=35.238 E(ANGL)=34.231 | | E(DIHE)=10.989 E(IMPR)=24.656 E(VDW )=44.165 E(ELEC)=143.999 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=9.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8997.408 E(kin)=5809.895 temperature=327.582 | | Etotal =-14807.302 grad(E)=27.505 E(BOND)=2058.981 E(ANGL)=1518.367 | | E(DIHE)=2855.720 E(IMPR)=308.466 E(VDW )=878.514 E(ELEC)=-22526.783 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=88.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8988.051 E(kin)=5763.438 temperature=324.963 | | Etotal =-14751.489 grad(E)=27.614 E(BOND)=2024.426 E(ANGL)=1553.952 | | E(DIHE)=2855.836 E(IMPR)=302.487 E(VDW )=877.865 E(ELEC)=-22473.050 | | E(HARM)=0.000 E(CDIH)=12.965 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 50 steps ----------------------- | E(kin)+E(total)=16.969 E(kin)=37.267 temperature=2.101 | | Etotal =38.111 grad(E)=0.218 E(BOND)=30.788 E(ANGL)=24.137 | | E(DIHE)=9.621 E(IMPR)=10.720 E(VDW )=47.792 E(ELEC)=53.190 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=4.698 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8836.840 E(kin)=5786.829 temperature=326.282 | | Etotal =-14623.670 grad(E)=27.743 E(BOND)=2032.651 E(ANGL)=1573.252 | | E(DIHE)=2865.321 E(IMPR)=316.063 E(VDW )=823.351 E(ELEC)=-22344.345 | | E(HARM)=0.000 E(CDIH)=13.832 E(NCS )=0.000 E(NOE )=96.205 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.013 E(kin)=44.193 temperature=2.492 | | Etotal =168.426 grad(E)=0.267 E(BOND)=34.508 E(ANGL)=33.892 | | E(DIHE)=11.988 E(IMPR)=23.369 E(VDW )=54.996 E(ELEC)=147.583 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=8.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.04388 -0.00430 -0.01178 ang. mom. [amu A/ps] : 204124.74162 -74756.55610 105327.87415 kin. ener. [Kcal/mol] : 0.74055 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9433.122 E(kin)=5242.841 temperature=295.610 | | Etotal =-14675.963 grad(E)=27.640 E(BOND)=2025.875 E(ANGL)=1562.639 | | E(DIHE)=2855.720 E(IMPR)=428.640 E(VDW )=878.514 E(ELEC)=-22526.783 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=88.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9827.745 E(kin)=5397.829 temperature=304.349 | | Etotal =-15225.574 grad(E)=26.763 E(BOND)=1939.569 E(ANGL)=1445.241 | | E(DIHE)=2855.121 E(IMPR)=286.392 E(VDW )=843.602 E(ELEC)=-22706.690 | | E(HARM)=0.000 E(CDIH)=10.142 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9632.370 E(kin)=5371.897 temperature=302.886 | | Etotal =-15004.267 grad(E)=27.043 E(BOND)=1953.349 E(ANGL)=1503.378 | | E(DIHE)=2857.982 E(IMPR)=308.736 E(VDW )=828.049 E(ELEC)=-22561.565 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=93.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.898 E(kin)=26.692 temperature=1.505 | | Etotal =110.618 grad(E)=0.153 E(BOND)=40.376 E(ANGL)=28.739 | | E(DIHE)=9.988 E(IMPR)=26.967 E(VDW )=22.272 E(ELEC)=47.704 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=8.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9952.192 E(kin)=5352.488 temperature=301.792 | | Etotal =-15304.680 grad(E)=26.721 E(BOND)=1916.347 E(ANGL)=1485.362 | | E(DIHE)=2892.242 E(IMPR)=277.456 E(VDW )=877.844 E(ELEC)=-22856.827 | | E(HARM)=0.000 E(CDIH)=14.523 E(NCS )=0.000 E(NOE )=88.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9880.947 E(kin)=5335.367 temperature=300.827 | | Etotal =-15216.314 grad(E)=26.749 E(BOND)=1935.693 E(ANGL)=1472.058 | | E(DIHE)=2873.945 E(IMPR)=290.068 E(VDW )=892.146 E(ELEC)=-22790.173 | | E(HARM)=0.000 E(CDIH)=13.405 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)=25.327 E(kin)=27.265 temperature=1.537 | | Etotal =42.331 grad(E)=0.088 E(BOND)=28.724 E(ANGL)=20.371 | | E(DIHE)=17.743 E(IMPR)=10.151 E(VDW )=23.446 E(ELEC)=58.770 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9756.659 E(kin)=5353.632 temperature=301.857 | | Etotal =-15110.291 grad(E)=26.896 E(BOND)=1944.521 E(ANGL)=1487.718 | | E(DIHE)=2865.964 E(IMPR)=299.402 E(VDW )=860.098 E(ELEC)=-22675.869 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=94.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.046 E(kin)=32.581 temperature=1.837 | | Etotal =135.112 grad(E)=0.193 E(BOND)=36.133 E(ANGL)=29.422 | | E(DIHE)=16.462 E(IMPR)=22.411 E(VDW )=39.370 E(ELEC)=126.215 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10035.425 E(kin)=5280.828 temperature=297.752 | | Etotal =-15316.253 grad(E)=26.637 E(BOND)=1929.209 E(ANGL)=1423.771 | | E(DIHE)=2857.196 E(IMPR)=287.290 E(VDW )=969.148 E(ELEC)=-22895.308 | | E(HARM)=0.000 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=101.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10012.647 E(kin)=5328.580 temperature=300.444 | | Etotal =-15341.227 grad(E)=26.600 E(BOND)=1928.089 E(ANGL)=1453.741 | | E(DIHE)=2865.526 E(IMPR)=288.567 E(VDW )=938.737 E(ELEC)=-22928.895 | | E(HARM)=0.000 E(CDIH)=16.908 E(NCS )=0.000 E(NOE )=96.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.687 E(kin)=25.982 temperature=1.465 | | Etotal =33.549 grad(E)=0.124 E(BOND)=33.058 E(ANGL)=31.284 | | E(DIHE)=15.090 E(IMPR)=13.271 E(VDW )=27.289 E(ELEC)=43.050 | | E(HARM)=0.000 E(CDIH)=4.928 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9841.988 E(kin)=5345.282 temperature=301.386 | | Etotal =-15187.270 grad(E)=26.797 E(BOND)=1939.044 E(ANGL)=1476.393 | | E(DIHE)=2865.818 E(IMPR)=295.790 E(VDW )=886.311 E(ELEC)=-22760.211 | | E(HARM)=0.000 E(CDIH)=14.262 E(NCS )=0.000 E(NOE )=95.325 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.662 E(kin)=32.744 temperature=1.846 | | Etotal =156.195 grad(E)=0.222 E(BOND)=35.981 E(ANGL)=34.057 | | E(DIHE)=16.019 E(IMPR)=20.485 E(VDW )=51.534 E(ELEC)=159.578 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9988.315 E(kin)=5347.216 temperature=301.495 | | Etotal =-15335.532 grad(E)=26.767 E(BOND)=1929.456 E(ANGL)=1453.263 | | E(DIHE)=2863.237 E(IMPR)=296.983 E(VDW )=896.788 E(ELEC)=-22887.301 | | E(HARM)=0.000 E(CDIH)=22.710 E(NCS )=0.000 E(NOE )=89.333 | | 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)=-10012.056 E(kin)=5317.228 temperature=299.804 | | Etotal =-15329.284 grad(E)=26.574 E(BOND)=1929.498 E(ANGL)=1448.469 | | E(DIHE)=2857.667 E(IMPR)=287.428 E(VDW )=936.554 E(ELEC)=-22900.310 | | E(HARM)=0.000 E(CDIH)=13.856 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.476 E(kin)=32.868 temperature=1.853 | | Etotal =35.692 grad(E)=0.247 E(BOND)=36.462 E(ANGL)=26.096 | | E(DIHE)=8.453 E(IMPR)=11.538 E(VDW )=25.396 E(ELEC)=49.022 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9884.505 E(kin)=5338.268 temperature=300.990 | | Etotal =-15222.773 grad(E)=26.741 E(BOND)=1936.657 E(ANGL)=1469.412 | | E(DIHE)=2863.780 E(IMPR)=293.700 E(VDW )=898.872 E(ELEC)=-22795.236 | | E(HARM)=0.000 E(CDIH)=14.160 E(NCS )=0.000 E(NOE )=95.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.107 E(kin)=34.954 temperature=1.971 | | Etotal =149.658 grad(E)=0.248 E(BOND)=36.338 E(ANGL)=34.444 | | E(DIHE)=14.926 E(IMPR)=19.003 E(VDW )=51.249 E(ELEC)=152.904 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00202 0.04006 0.02675 ang. mom. [amu A/ps] :-166482.49314 -13628.28024 199295.32616 kin. ener. [Kcal/mol] : 0.82625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10244.683 E(kin)=4983.334 temperature=280.978 | | Etotal =-15228.017 grad(E)=26.994 E(BOND)=1897.734 E(ANGL)=1496.167 | | E(DIHE)=2863.237 E(IMPR)=393.314 E(VDW )=896.788 E(ELEC)=-22887.301 | | E(HARM)=0.000 E(CDIH)=22.710 E(NCS )=0.000 E(NOE )=89.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10823.451 E(kin)=4906.938 temperature=276.670 | | Etotal =-15730.389 grad(E)=26.007 E(BOND)=1881.980 E(ANGL)=1368.060 | | E(DIHE)=2866.337 E(IMPR)=276.630 E(VDW )=885.526 E(ELEC)=-23115.784 | | E(HARM)=0.000 E(CDIH)=12.836 E(NCS )=0.000 E(NOE )=94.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10637.519 E(kin)=4946.810 temperature=278.919 | | Etotal =-15584.329 grad(E)=26.092 E(BOND)=1862.848 E(ANGL)=1402.526 | | E(DIHE)=2869.490 E(IMPR)=288.015 E(VDW )=894.731 E(ELEC)=-23001.801 | | E(HARM)=0.000 E(CDIH)=11.870 E(NCS )=0.000 E(NOE )=87.992 | | 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)=164.755 E(kin)=50.165 temperature=2.828 | | Etotal =124.237 grad(E)=0.268 E(BOND)=32.535 E(ANGL)=29.565 | | E(DIHE)=6.130 E(IMPR)=21.213 E(VDW )=13.023 E(ELEC)=81.917 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11094.579 E(kin)=4891.603 temperature=275.806 | | Etotal =-15986.182 grad(E)=25.419 E(BOND)=1816.110 E(ANGL)=1362.310 | | E(DIHE)=2867.405 E(IMPR)=256.793 E(VDW )=1020.095 E(ELEC)=-23418.494 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=98.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.821 E(kin)=4909.513 temperature=276.816 | | Etotal =-15888.334 grad(E)=25.659 E(BOND)=1829.227 E(ANGL)=1350.068 | | E(DIHE)=2867.915 E(IMPR)=274.749 E(VDW )=905.903 E(ELEC)=-23225.709 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=96.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.428 E(kin)=31.879 temperature=1.797 | | Etotal =79.526 grad(E)=0.238 E(BOND)=37.424 E(ANGL)=21.698 | | E(DIHE)=4.910 E(IMPR)=13.183 E(VDW )=49.197 E(ELEC)=119.605 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=2.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10808.170 E(kin)=4928.161 temperature=277.867 | | Etotal =-15736.331 grad(E)=25.876 E(BOND)=1846.038 E(ANGL)=1376.297 | | E(DIHE)=2868.702 E(IMPR)=281.382 E(VDW )=900.317 E(ELEC)=-23113.755 | | E(HARM)=0.000 E(CDIH)=12.650 E(NCS )=0.000 E(NOE )=92.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.497 E(kin)=45.980 temperature=2.593 | | Etotal =184.348 grad(E)=0.333 E(BOND)=38.886 E(ANGL)=36.884 | | E(DIHE)=5.609 E(IMPR)=18.865 E(VDW )=36.417 E(ELEC)=151.794 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11149.668 E(kin)=4891.776 temperature=275.816 | | Etotal =-16041.444 grad(E)=25.576 E(BOND)=1819.361 E(ANGL)=1339.498 | | E(DIHE)=2864.079 E(IMPR)=249.846 E(VDW )=1074.691 E(ELEC)=-23497.289 | | E(HARM)=0.000 E(CDIH)=17.039 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11122.053 E(kin)=4884.828 temperature=275.424 | | Etotal =-16006.881 grad(E)=25.456 E(BOND)=1814.409 E(ANGL)=1348.265 | | E(DIHE)=2859.216 E(IMPR)=266.375 E(VDW )=1064.431 E(ELEC)=-23467.228 | | E(HARM)=0.000 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=95.672 | | 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)=15.212 E(kin)=17.984 temperature=1.014 | | Etotal =23.550 grad(E)=0.108 E(BOND)=40.608 E(ANGL)=20.391 | | E(DIHE)=7.713 E(IMPR)=10.213 E(VDW )=22.089 E(ELEC)=38.460 | | E(HARM)=0.000 E(CDIH)=3.503 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 150 steps ----------------------------- | E(kin)+E(total)=-10912.798 E(kin)=4913.717 temperature=277.053 | | Etotal =-15826.515 grad(E)=25.736 E(BOND)=1835.495 E(ANGL)=1366.953 | | E(DIHE)=2865.540 E(IMPR)=276.380 E(VDW )=955.022 E(ELEC)=-23231.579 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=93.250 | | 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 150 steps ----------------------- | E(kin)+E(total)=229.442 E(kin)=43.983 temperature=2.480 | | Etotal =197.755 grad(E)=0.342 E(BOND)=42.191 E(ANGL)=34.931 | | E(DIHE)=7.798 E(IMPR)=17.947 E(VDW )=83.857 E(ELEC)=208.852 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=5.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11129.100 E(kin)=4901.464 temperature=276.362 | | Etotal =-16030.563 grad(E)=25.414 E(BOND)=1821.508 E(ANGL)=1330.961 | | E(DIHE)=2870.708 E(IMPR)=264.075 E(VDW )=1033.099 E(ELEC)=-23447.798 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=85.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11128.811 E(kin)=4874.521 temperature=274.843 | | Etotal =-16003.331 grad(E)=25.480 E(BOND)=1820.823 E(ANGL)=1352.018 | | E(DIHE)=2852.632 E(IMPR)=274.297 E(VDW )=1095.402 E(ELEC)=-23504.207 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=92.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.375 E(kin)=29.008 temperature=1.636 | | Etotal =32.734 grad(E)=0.174 E(BOND)=49.966 E(ANGL)=17.714 | | E(DIHE)=7.902 E(IMPR)=10.260 E(VDW )=22.473 E(ELEC)=35.332 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=5.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10966.801 E(kin)=4903.918 temperature=276.500 | | Etotal =-15870.719 grad(E)=25.672 E(BOND)=1831.827 E(ANGL)=1363.219 | | E(DIHE)=2862.313 E(IMPR)=275.859 E(VDW )=990.117 E(ELEC)=-23299.736 | | E(HARM)=0.000 E(CDIH)=12.593 E(NCS )=0.000 E(NOE )=93.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.877 E(kin)=44.151 temperature=2.489 | | Etotal =188.309 grad(E)=0.328 E(BOND)=44.717 E(ANGL)=32.177 | | E(DIHE)=9.615 E(IMPR)=16.392 E(VDW )=95.369 E(ELEC)=216.709 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=5.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.01267 -0.02515 -0.00674 ang. mom. [amu A/ps] :-218535.94364 71425.68099 91118.10041 kin. ener. [Kcal/mol] : 0.29808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11521.975 E(kin)=4407.790 temperature=248.527 | | Etotal =-15929.764 grad(E)=25.733 E(BOND)=1795.109 E(ANGL)=1372.426 | | E(DIHE)=2870.708 E(IMPR)=349.807 E(VDW )=1033.099 E(ELEC)=-23447.798 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=85.050 | | 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 771468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11999.833 E(kin)=4510.354 temperature=254.310 | | Etotal =-16510.187 grad(E)=24.634 E(BOND)=1731.576 E(ANGL)=1224.096 | | E(DIHE)=2849.805 E(IMPR)=257.196 E(VDW )=1118.600 E(ELEC)=-23799.634 | | E(HARM)=0.000 E(CDIH)=15.329 E(NCS )=0.000 E(NOE )=92.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11808.691 E(kin)=4494.501 temperature=253.416 | | Etotal =-16303.192 grad(E)=24.856 E(BOND)=1751.463 E(ANGL)=1277.563 | | E(DIHE)=2854.948 E(IMPR)=268.780 E(VDW )=1063.046 E(ELEC)=-23627.542 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=94.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.699 E(kin)=42.883 temperature=2.418 | | Etotal =122.820 grad(E)=0.245 E(BOND)=34.549 E(ANGL)=28.487 | | E(DIHE)=8.227 E(IMPR)=16.171 E(VDW )=30.429 E(ELEC)=89.167 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12156.261 E(kin)=4417.064 temperature=249.050 | | Etotal =-16573.324 grad(E)=24.505 E(BOND)=1707.773 E(ANGL)=1227.993 | | E(DIHE)=2864.370 E(IMPR)=246.101 E(VDW )=1196.149 E(ELEC)=-23921.211 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=96.846 | | 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)=-12103.270 E(kin)=4450.345 temperature=250.926 | | Etotal =-16553.615 grad(E)=24.470 E(BOND)=1722.890 E(ANGL)=1238.138 | | E(DIHE)=2857.341 E(IMPR)=255.962 E(VDW )=1144.739 E(ELEC)=-23875.342 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=91.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.033 E(kin)=29.378 temperature=1.656 | | Etotal =34.139 grad(E)=0.125 E(BOND)=23.910 E(ANGL)=17.062 | | E(DIHE)=4.953 E(IMPR)=8.253 E(VDW )=24.875 E(ELEC)=46.421 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=7.333 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11955.980 E(kin)=4472.423 temperature=252.171 | | Etotal =-16428.404 grad(E)=24.663 E(BOND)=1737.176 E(ANGL)=1257.851 | | E(DIHE)=2856.144 E(IMPR)=262.371 E(VDW )=1103.893 E(ELEC)=-23751.442 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=93.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.583 E(kin)=42.877 temperature=2.418 | | Etotal =154.282 grad(E)=0.274 E(BOND)=32.966 E(ANGL)=30.658 | | E(DIHE)=6.895 E(IMPR)=14.348 E(VDW )=49.404 E(ELEC)=142.843 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12178.997 E(kin)=4500.119 temperature=253.733 | | Etotal =-16679.116 grad(E)=24.228 E(BOND)=1657.539 E(ANGL)=1227.880 | | E(DIHE)=2865.603 E(IMPR)=253.610 E(VDW )=1096.085 E(ELEC)=-23879.533 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=84.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12172.788 E(kin)=4438.821 temperature=250.276 | | Etotal =-16611.609 grad(E)=24.362 E(BOND)=1716.097 E(ANGL)=1216.816 | | E(DIHE)=2862.522 E(IMPR)=253.509 E(VDW )=1152.470 E(ELEC)=-23921.813 | | E(HARM)=0.000 E(CDIH)=14.432 E(NCS )=0.000 E(NOE )=94.359 | | 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)=17.626 E(kin)=28.200 temperature=1.590 | | Etotal =30.200 grad(E)=0.099 E(BOND)=27.050 E(ANGL)=16.471 | | E(DIHE)=5.815 E(IMPR)=8.656 E(VDW )=43.226 E(ELEC)=56.684 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12028.250 E(kin)=4461.222 temperature=251.539 | | Etotal =-16489.472 grad(E)=24.563 E(BOND)=1730.150 E(ANGL)=1244.172 | | E(DIHE)=2858.270 E(IMPR)=259.417 E(VDW )=1120.085 E(ELEC)=-23808.232 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=93.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.355 E(kin)=41.733 temperature=2.353 | | Etotal =153.725 grad(E)=0.271 E(BOND)=32.667 E(ANGL)=33.034 | | E(DIHE)=7.211 E(IMPR)=13.405 E(VDW )=52.673 E(ELEC)=145.341 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=6.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12250.753 E(kin)=4448.270 temperature=250.809 | | Etotal =-16699.022 grad(E)=24.185 E(BOND)=1728.565 E(ANGL)=1202.178 | | E(DIHE)=2850.869 E(IMPR)=271.086 E(VDW )=1230.799 E(ELEC)=-24077.626 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=82.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12235.709 E(kin)=4441.734 temperature=250.441 | | Etotal =-16677.443 grad(E)=24.276 E(BOND)=1724.217 E(ANGL)=1209.612 | | E(DIHE)=2855.127 E(IMPR)=253.705 E(VDW )=1183.862 E(ELEC)=-24002.621 | | E(HARM)=0.000 E(CDIH)=11.385 E(NCS )=0.000 E(NOE )=87.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.106 E(kin)=25.941 temperature=1.463 | | Etotal =32.338 grad(E)=0.137 E(BOND)=23.992 E(ANGL)=20.749 | | E(DIHE)=6.743 E(IMPR)=10.928 E(VDW )=33.900 E(ELEC)=54.449 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12080.115 E(kin)=4456.350 temperature=251.265 | | Etotal =-16536.465 grad(E)=24.491 E(BOND)=1728.667 E(ANGL)=1235.532 | | E(DIHE)=2857.484 E(IMPR)=257.989 E(VDW )=1136.029 E(ELEC)=-23856.830 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=91.969 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.197 E(kin)=39.315 temperature=2.217 | | Etotal =156.876 grad(E)=0.274 E(BOND)=30.836 E(ANGL)=33.912 | | E(DIHE)=7.227 E(IMPR)=13.067 E(VDW )=55.953 E(ELEC)=153.848 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=6.806 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.01559 -0.02723 0.01632 ang. mom. [amu A/ps] : -35472.84481-124646.48630 167977.27031 kin. ener. [Kcal/mol] : 0.44468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12652.010 E(kin)=3947.141 temperature=222.554 | | Etotal =-16599.151 grad(E)=24.734 E(BOND)=1702.802 E(ANGL)=1241.485 | | E(DIHE)=2850.869 E(IMPR)=357.413 E(VDW )=1230.799 E(ELEC)=-24077.626 | | E(HARM)=0.000 E(CDIH)=12.436 E(NCS )=0.000 E(NOE )=82.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13111.175 E(kin)=4036.455 temperature=227.590 | | Etotal =-17147.630 grad(E)=23.661 E(BOND)=1615.328 E(ANGL)=1095.302 | | E(DIHE)=2874.504 E(IMPR)=259.212 E(VDW )=1257.112 E(ELEC)=-24357.477 | | E(HARM)=0.000 E(CDIH)=10.610 E(NCS )=0.000 E(NOE )=97.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12930.989 E(kin)=4048.446 temperature=228.266 | | Etotal =-16979.435 grad(E)=24.084 E(BOND)=1657.208 E(ANGL)=1175.287 | | E(DIHE)=2856.652 E(IMPR)=262.549 E(VDW )=1233.773 E(ELEC)=-24267.394 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=89.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.632 E(kin)=40.948 temperature=2.309 | | Etotal =130.132 grad(E)=0.289 E(BOND)=30.555 E(ANGL)=37.228 | | E(DIHE)=9.301 E(IMPR)=16.623 E(VDW )=14.910 E(ELEC)=104.012 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13194.124 E(kin)=3987.656 temperature=224.838 | | Etotal =-17181.779 grad(E)=23.628 E(BOND)=1631.949 E(ANGL)=1146.097 | | E(DIHE)=2876.228 E(IMPR)=246.897 E(VDW )=1379.717 E(ELEC)=-24568.622 | | E(HARM)=0.000 E(CDIH)=11.378 E(NCS )=0.000 E(NOE )=94.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13168.840 E(kin)=3999.285 temperature=225.494 | | Etotal =-17168.125 grad(E)=23.731 E(BOND)=1635.709 E(ANGL)=1131.739 | | E(DIHE)=2870.213 E(IMPR)=245.629 E(VDW )=1305.344 E(ELEC)=-24461.776 | | E(HARM)=0.000 E(CDIH)=12.225 E(NCS )=0.000 E(NOE )=92.793 | | 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)=18.767 E(kin)=30.331 temperature=1.710 | | Etotal =29.063 grad(E)=0.177 E(BOND)=29.927 E(ANGL)=20.129 | | E(DIHE)=7.003 E(IMPR)=8.058 E(VDW )=40.950 E(ELEC)=63.752 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13049.915 E(kin)=4023.866 temperature=226.880 | | Etotal =-17073.780 grad(E)=23.908 E(BOND)=1646.458 E(ANGL)=1153.513 | | E(DIHE)=2863.433 E(IMPR)=254.089 E(VDW )=1269.558 E(ELEC)=-24364.585 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=91.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.265 E(kin)=43.618 temperature=2.459 | | Etotal =133.381 grad(E)=0.297 E(BOND)=32.096 E(ANGL)=37.009 | | E(DIHE)=10.665 E(IMPR)=15.563 E(VDW )=47.225 E(ELEC)=129.952 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=5.364 | | 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 780046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13326.824 E(kin)=3996.636 temperature=225.344 | | Etotal =-17323.460 grad(E)=23.496 E(BOND)=1615.530 E(ANGL)=1109.392 | | E(DIHE)=2849.799 E(IMPR)=261.701 E(VDW )=1281.180 E(ELEC)=-24543.380 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=87.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13261.938 E(kin)=4007.467 temperature=225.955 | | Etotal =-17269.406 grad(E)=23.561 E(BOND)=1631.971 E(ANGL)=1128.529 | | E(DIHE)=2861.240 E(IMPR)=253.144 E(VDW )=1340.555 E(ELEC)=-24585.418 | | E(HARM)=0.000 E(CDIH)=12.696 E(NCS )=0.000 E(NOE )=87.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.596 E(kin)=25.914 temperature=1.461 | | Etotal =39.388 grad(E)=0.139 E(BOND)=26.835 E(ANGL)=19.250 | | E(DIHE)=11.247 E(IMPR)=9.390 E(VDW )=27.014 E(ELEC)=26.518 | | E(HARM)=0.000 E(CDIH)=2.170 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13120.589 E(kin)=4018.399 temperature=226.571 | | Etotal =-17138.989 grad(E)=23.792 E(BOND)=1641.629 E(ANGL)=1145.185 | | E(DIHE)=2862.702 E(IMPR)=253.774 E(VDW )=1293.224 E(ELEC)=-24438.196 | | E(HARM)=0.000 E(CDIH)=12.533 E(NCS )=0.000 E(NOE )=90.160 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.155 E(kin)=39.395 temperature=2.221 | | Etotal =144.505 grad(E)=0.303 E(BOND)=31.200 E(ANGL)=34.283 | | E(DIHE)=10.912 E(IMPR)=13.822 E(VDW )=53.387 E(ELEC)=149.432 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13268.011 E(kin)=3978.917 temperature=224.345 | | Etotal =-17246.927 grad(E)=23.830 E(BOND)=1645.908 E(ANGL)=1137.498 | | E(DIHE)=2856.638 E(IMPR)=243.938 E(VDW )=1284.797 E(ELEC)=-24523.319 | | E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=89.169 | | 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)=-13318.197 E(kin)=3983.483 temperature=224.603 | | Etotal =-17301.680 grad(E)=23.450 E(BOND)=1612.177 E(ANGL)=1132.804 | | E(DIHE)=2852.633 E(IMPR)=250.779 E(VDW )=1285.111 E(ELEC)=-24537.591 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=90.082 | | 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)=23.029 E(kin)=21.034 temperature=1.186 | | Etotal =34.463 grad(E)=0.201 E(BOND)=20.947 E(ANGL)=21.847 | | E(DIHE)=5.247 E(IMPR)=11.587 E(VDW )=31.871 E(ELEC)=23.038 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13169.991 E(kin)=4009.670 temperature=226.079 | | Etotal =-17179.662 grad(E)=23.707 E(BOND)=1634.266 E(ANGL)=1142.090 | | E(DIHE)=2860.185 E(IMPR)=253.025 E(VDW )=1291.196 E(ELEC)=-24463.045 | | E(HARM)=0.000 E(CDIH)=12.481 E(NCS )=0.000 E(NOE )=90.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.067 E(kin)=38.771 temperature=2.186 | | Etotal =144.641 grad(E)=0.318 E(BOND)=31.661 E(ANGL)=32.087 | | E(DIHE)=10.733 E(IMPR)=13.362 E(VDW )=49.029 E(ELEC)=136.866 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=5.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.03929 0.01721 0.02242 ang. mom. [amu A/ps] :-118718.82275-112708.69141 254737.88590 kin. ener. [Kcal/mol] : 0.83284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13661.254 E(kin)=3553.956 temperature=200.385 | | Etotal =-17215.210 grad(E)=23.956 E(BOND)=1621.545 E(ANGL)=1174.195 | | E(DIHE)=2856.638 E(IMPR)=263.322 E(VDW )=1284.797 E(ELEC)=-24523.319 | | E(HARM)=0.000 E(CDIH)=18.444 E(NCS )=0.000 E(NOE )=89.169 | | 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 783076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14163.475 E(kin)=3583.919 temperature=202.074 | | Etotal =-17747.394 grad(E)=22.682 E(BOND)=1509.188 E(ANGL)=1020.902 | | E(DIHE)=2849.311 E(IMPR)=250.853 E(VDW )=1203.788 E(ELEC)=-24686.010 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=88.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13977.268 E(kin)=3608.533 temperature=203.462 | | Etotal =-17585.801 grad(E)=23.037 E(BOND)=1545.887 E(ANGL)=1075.041 | | E(DIHE)=2853.516 E(IMPR)=242.877 E(VDW )=1222.972 E(ELEC)=-24629.213 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=89.297 | | 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)=154.270 E(kin)=39.510 temperature=2.228 | | Etotal =129.140 grad(E)=0.316 E(BOND)=34.389 E(ANGL)=37.427 | | E(DIHE)=4.554 E(IMPR)=10.249 E(VDW )=31.767 E(ELEC)=45.924 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14316.479 E(kin)=3527.643 temperature=198.901 | | Etotal =-17844.122 grad(E)=22.548 E(BOND)=1499.991 E(ANGL)=1079.320 | | E(DIHE)=2855.440 E(IMPR)=231.526 E(VDW )=1314.036 E(ELEC)=-24926.780 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=90.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14249.042 E(kin)=3564.585 temperature=200.984 | | Etotal =-17813.627 grad(E)=22.596 E(BOND)=1526.348 E(ANGL)=1040.158 | | E(DIHE)=2844.748 E(IMPR)=229.648 E(VDW )=1296.202 E(ELEC)=-24852.918 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=91.484 | | 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)=42.641 E(kin)=22.053 temperature=1.243 | | Etotal =43.189 grad(E)=0.162 E(BOND)=23.590 E(ANGL)=19.674 | | E(DIHE)=5.045 E(IMPR)=6.672 E(VDW )=38.082 E(ELEC)=81.874 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14113.155 E(kin)=3586.559 temperature=202.223 | | Etotal =-17699.714 grad(E)=22.817 E(BOND)=1536.117 E(ANGL)=1057.600 | | E(DIHE)=2849.132 E(IMPR)=236.262 E(VDW )=1259.587 E(ELEC)=-24741.066 | | E(HARM)=0.000 E(CDIH)=12.263 E(NCS )=0.000 E(NOE )=90.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.845 E(kin)=38.814 temperature=2.188 | | Etotal =149.156 grad(E)=0.334 E(BOND)=31.064 E(ANGL)=34.614 | | E(DIHE)=6.505 E(IMPR)=10.887 E(VDW )=50.698 E(ELEC)=130.066 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=3.506 | | 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 785215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14325.431 E(kin)=3562.746 temperature=200.880 | | Etotal =-17888.176 grad(E)=22.356 E(BOND)=1485.575 E(ANGL)=1006.530 | | E(DIHE)=2874.352 E(IMPR)=237.440 E(VDW )=1421.512 E(ELEC)=-25018.074 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=93.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14317.546 E(kin)=3548.832 temperature=200.096 | | Etotal =-17866.378 grad(E)=22.469 E(BOND)=1515.492 E(ANGL)=1029.025 | | E(DIHE)=2865.664 E(IMPR)=219.860 E(VDW )=1346.187 E(ELEC)=-24946.510 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=91.216 | | 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)=8.631 E(kin)=18.184 temperature=1.025 | | Etotal =20.222 grad(E)=0.193 E(BOND)=19.424 E(ANGL)=18.538 | | E(DIHE)=6.197 E(IMPR)=7.156 E(VDW )=29.419 E(ELEC)=34.355 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=3.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14181.285 E(kin)=3573.984 temperature=201.514 | | Etotal =-17755.269 grad(E)=22.701 E(BOND)=1529.242 E(ANGL)=1048.075 | | E(DIHE)=2854.643 E(IMPR)=230.795 E(VDW )=1288.453 E(ELEC)=-24809.547 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=90.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.660 E(kin)=37.827 temperature=2.133 | | Etotal =145.398 grad(E)=0.337 E(BOND)=29.387 E(ANGL)=33.087 | | E(DIHE)=10.087 E(IMPR)=12.485 E(VDW )=60.569 E(ELEC)=145.090 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14373.254 E(kin)=3540.231 temperature=199.611 | | Etotal =-17913.485 grad(E)=22.546 E(BOND)=1493.535 E(ANGL)=1031.043 | | E(DIHE)=2866.686 E(IMPR)=221.944 E(VDW )=1299.431 E(ELEC)=-24929.057 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=89.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14339.471 E(kin)=3553.410 temperature=200.354 | | Etotal =-17892.880 grad(E)=22.429 E(BOND)=1518.920 E(ANGL)=1031.087 | | E(DIHE)=2862.452 E(IMPR)=229.064 E(VDW )=1364.394 E(ELEC)=-25000.813 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=91.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.645 E(kin)=17.295 temperature=0.975 | | Etotal =23.823 grad(E)=0.118 E(BOND)=21.713 E(ANGL)=14.491 | | E(DIHE)=4.988 E(IMPR)=10.918 E(VDW )=44.333 E(ELEC)=40.733 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=5.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14220.832 E(kin)=3568.840 temperature=201.224 | | Etotal =-17789.672 grad(E)=22.633 E(BOND)=1526.662 E(ANGL)=1043.828 | | E(DIHE)=2856.595 E(IMPR)=230.362 E(VDW )=1307.439 E(ELEC)=-24857.364 | | E(HARM)=0.000 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=90.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.398 E(kin)=35.033 temperature=1.975 | | Etotal =139.814 grad(E)=0.320 E(BOND)=28.028 E(ANGL)=30.457 | | E(DIHE)=9.693 E(IMPR)=12.136 E(VDW )=65.758 E(ELEC)=151.863 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.00583 0.01099 0.03897 ang. mom. [amu A/ps] : 7614.71153 15261.84055-211256.45662 kin. ener. [Kcal/mol] : 0.59506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14747.235 E(kin)=3142.247 temperature=177.171 | | Etotal =-17889.481 grad(E)=22.623 E(BOND)=1472.804 E(ANGL)=1064.765 | | E(DIHE)=2866.686 E(IMPR)=232.957 E(VDW )=1299.431 E(ELEC)=-24929.057 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=89.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15228.684 E(kin)=3079.645 temperature=173.641 | | Etotal =-18308.329 grad(E)=21.624 E(BOND)=1419.551 E(ANGL)=966.732 | | E(DIHE)=2845.471 E(IMPR)=209.644 E(VDW )=1312.217 E(ELEC)=-25159.066 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=86.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15064.283 E(kin)=3161.364 temperature=178.249 | | Etotal =-18225.647 grad(E)=21.544 E(BOND)=1454.411 E(ANGL)=963.320 | | E(DIHE)=2849.000 E(IMPR)=211.953 E(VDW )=1314.642 E(ELEC)=-25119.662 | | E(HARM)=0.000 E(CDIH)=9.788 E(NCS )=0.000 E(NOE )=90.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.204 E(kin)=39.906 temperature=2.250 | | Etotal =115.806 grad(E)=0.342 E(BOND)=22.267 E(ANGL)=27.378 | | E(DIHE)=6.456 E(IMPR)=8.990 E(VDW )=12.235 E(ELEC)=83.160 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=5.345 | | 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 788601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15311.637 E(kin)=3092.921 temperature=174.390 | | Etotal =-18404.558 grad(E)=21.454 E(BOND)=1427.288 E(ANGL)=947.506 | | E(DIHE)=2841.241 E(IMPR)=201.943 E(VDW )=1428.237 E(ELEC)=-25357.198 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=97.268 | | 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)=-15267.756 E(kin)=3114.118 temperature=175.585 | | Etotal =-18381.874 grad(E)=21.225 E(BOND)=1433.330 E(ANGL)=946.053 | | E(DIHE)=2851.573 E(IMPR)=202.305 E(VDW )=1374.135 E(ELEC)=-25291.306 | | E(HARM)=0.000 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=91.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.604 E(kin)=22.699 temperature=1.280 | | Etotal =42.170 grad(E)=0.255 E(BOND)=12.772 E(ANGL)=14.650 | | E(DIHE)=7.250 E(IMPR)=7.872 E(VDW )=31.472 E(ELEC)=69.652 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=4.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15166.020 E(kin)=3137.741 temperature=176.917 | | Etotal =-18303.761 grad(E)=21.385 E(BOND)=1443.870 E(ANGL)=954.686 | | E(DIHE)=2850.287 E(IMPR)=207.129 E(VDW )=1344.389 E(ELEC)=-25205.484 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=90.997 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.599 E(kin)=40.149 temperature=2.264 | | Etotal =117.032 grad(E)=0.341 E(BOND)=20.990 E(ANGL)=23.593 | | E(DIHE)=6.984 E(IMPR)=9.730 E(VDW )=38.144 E(ELEC)=115.104 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15333.038 E(kin)=3118.715 temperature=175.844 | | Etotal =-18451.753 grad(E)=20.919 E(BOND)=1386.972 E(ANGL)=934.369 | | E(DIHE)=2851.523 E(IMPR)=199.452 E(VDW )=1327.992 E(ELEC)=-25252.936 | | E(HARM)=0.000 E(CDIH)=12.162 E(NCS )=0.000 E(NOE )=88.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15349.618 E(kin)=3106.031 temperature=175.129 | | Etotal =-18455.649 grad(E)=21.115 E(BOND)=1434.447 E(ANGL)=921.978 | | E(DIHE)=2839.303 E(IMPR)=203.639 E(VDW )=1412.281 E(ELEC)=-25370.421 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=92.472 | | 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)=14.092 E(kin)=20.148 temperature=1.136 | | Etotal =21.128 grad(E)=0.193 E(BOND)=15.807 E(ANGL)=18.198 | | E(DIHE)=5.119 E(IMPR)=8.826 E(VDW )=40.844 E(ELEC)=51.108 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=3.604 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15227.219 E(kin)=3127.171 temperature=176.321 | | Etotal =-18354.390 grad(E)=21.295 E(BOND)=1440.729 E(ANGL)=943.784 | | E(DIHE)=2846.625 E(IMPR)=205.966 E(VDW )=1367.019 E(ELEC)=-25260.463 | | E(HARM)=0.000 E(CDIH)=10.461 E(NCS )=0.000 E(NOE )=91.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.934 E(kin)=37.860 temperature=2.135 | | Etotal =120.027 grad(E)=0.326 E(BOND)=19.918 E(ANGL)=26.818 | | E(DIHE)=8.250 E(IMPR)=9.580 E(VDW )=50.501 E(ELEC)=125.493 | | E(HARM)=0.000 E(CDIH)=2.135 E(NCS )=0.000 E(NOE )=4.677 | | 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 790466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15378.468 E(kin)=3104.698 temperature=175.054 | | Etotal =-18483.166 grad(E)=20.856 E(BOND)=1414.270 E(ANGL)=925.285 | | E(DIHE)=2849.250 E(IMPR)=207.977 E(VDW )=1441.394 E(ELEC)=-25424.127 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=88.622 | | 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)=-15356.506 E(kin)=3109.114 temperature=175.303 | | Etotal =-18465.620 grad(E)=21.087 E(BOND)=1429.127 E(ANGL)=931.678 | | E(DIHE)=2849.245 E(IMPR)=209.965 E(VDW )=1411.640 E(ELEC)=-25401.483 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=91.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.062 E(kin)=19.555 temperature=1.103 | | Etotal =29.883 grad(E)=0.187 E(BOND)=21.530 E(ANGL)=16.767 | | E(DIHE)=4.871 E(IMPR)=6.492 E(VDW )=37.155 E(ELEC)=63.846 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=4.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15259.541 E(kin)=3122.657 temperature=176.066 | | Etotal =-18382.198 grad(E)=21.243 E(BOND)=1437.829 E(ANGL)=940.757 | | E(DIHE)=2847.280 E(IMPR)=206.966 E(VDW )=1378.175 E(ELEC)=-25295.718 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=91.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.329 E(kin)=35.097 temperature=1.979 | | Etotal =115.533 grad(E)=0.311 E(BOND)=20.945 E(ANGL)=25.242 | | E(DIHE)=7.633 E(IMPR)=9.076 E(VDW )=51.295 E(ELEC)=128.683 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.01162 -0.02361 0.04107 ang. mom. [amu A/ps] : 65401.26241 -7390.10858 -66112.73016 kin. ener. [Kcal/mol] : 0.84573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15797.338 E(kin)=2652.853 temperature=149.577 | | Etotal =-18450.191 grad(E)=21.007 E(BOND)=1404.496 E(ANGL)=958.126 | | E(DIHE)=2849.250 E(IMPR)=217.884 E(VDW )=1441.394 E(ELEC)=-25424.127 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=88.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16253.068 E(kin)=2724.502 temperature=153.617 | | Etotal =-18977.570 grad(E)=19.421 E(BOND)=1326.399 E(ANGL)=812.852 | | E(DIHE)=2842.451 E(IMPR)=188.500 E(VDW )=1503.154 E(ELEC)=-25750.843 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=89.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16093.294 E(kin)=2716.871 temperature=153.187 | | Etotal =-18810.165 grad(E)=19.913 E(BOND)=1362.420 E(ANGL)=856.855 | | E(DIHE)=2846.763 E(IMPR)=191.306 E(VDW )=1450.078 E(ELEC)=-25619.659 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=91.586 | | 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)=149.843 E(kin)=39.175 temperature=2.209 | | Etotal =126.223 grad(E)=0.338 E(BOND)=32.013 E(ANGL)=34.522 | | E(DIHE)=4.074 E(IMPR)=8.771 E(VDW )=23.436 E(ELEC)=95.171 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16392.832 E(kin)=2649.243 temperature=149.374 | | Etotal =-19042.075 grad(E)=19.312 E(BOND)=1348.082 E(ANGL)=798.738 | | E(DIHE)=2843.295 E(IMPR)=182.036 E(VDW )=1592.784 E(ELEC)=-25912.661 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=97.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16318.353 E(kin)=2675.633 temperature=150.862 | | Etotal =-18993.986 grad(E)=19.519 E(BOND)=1349.660 E(ANGL)=817.204 | | E(DIHE)=2839.067 E(IMPR)=188.274 E(VDW )=1564.691 E(ELEC)=-25854.978 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=92.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.575 E(kin)=22.777 temperature=1.284 | | Etotal =49.881 grad(E)=0.168 E(BOND)=26.707 E(ANGL)=17.736 | | E(DIHE)=3.814 E(IMPR)=5.175 E(VDW )=27.583 E(ELEC)=60.017 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=5.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16205.824 E(kin)=2696.252 temperature=152.024 | | Etotal =-18902.076 grad(E)=19.716 E(BOND)=1356.040 E(ANGL)=837.029 | | E(DIHE)=2842.915 E(IMPR)=189.790 E(VDW )=1507.384 E(ELEC)=-25737.318 | | E(HARM)=0.000 E(CDIH)=10.069 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 100 steps ----------------------- | E(kin)+E(total)=157.603 E(kin)=38.103 temperature=2.148 | | Etotal =132.882 grad(E)=0.332 E(BOND)=30.162 E(ANGL)=33.856 | | E(DIHE)=5.512 E(IMPR)=7.359 E(VDW )=62.762 E(ELEC)=142.034 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=4.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16355.005 E(kin)=2650.263 temperature=149.431 | | Etotal =-19005.268 grad(E)=19.715 E(BOND)=1313.939 E(ANGL)=813.361 | | E(DIHE)=2843.431 E(IMPR)=181.619 E(VDW )=1561.230 E(ELEC)=-25819.865 | | E(HARM)=0.000 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=93.613 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16372.252 E(kin)=2656.463 temperature=149.781 | | Etotal =-19028.715 grad(E)=19.396 E(BOND)=1341.388 E(ANGL)=813.975 | | E(DIHE)=2847.233 E(IMPR)=186.729 E(VDW )=1567.627 E(ELEC)=-25885.196 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=90.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.653 E(kin)=15.117 temperature=0.852 | | Etotal =16.263 grad(E)=0.136 E(BOND)=26.502 E(ANGL)=15.249 | | E(DIHE)=3.257 E(IMPR)=6.290 E(VDW )=26.315 E(ELEC)=33.981 | | E(HARM)=0.000 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=3.833 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16261.300 E(kin)=2682.989 temperature=151.276 | | Etotal =-18944.289 grad(E)=19.609 E(BOND)=1351.156 E(ANGL)=829.345 | | E(DIHE)=2844.354 E(IMPR)=188.770 E(VDW )=1527.465 E(ELEC)=-25786.611 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=91.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.796 E(kin)=37.362 temperature=2.107 | | Etotal =124.193 grad(E)=0.320 E(BOND)=29.805 E(ANGL)=30.980 | | E(DIHE)=5.285 E(IMPR)=7.168 E(VDW )=60.526 E(ELEC)=136.724 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16370.171 E(kin)=2692.486 temperature=151.812 | | Etotal =-19062.657 grad(E)=19.047 E(BOND)=1292.746 E(ANGL)=812.286 | | E(DIHE)=2847.429 E(IMPR)=187.202 E(VDW )=1444.297 E(ELEC)=-25743.152 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=87.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16358.785 E(kin)=2662.284 temperature=150.109 | | Etotal =-19021.069 grad(E)=19.423 E(BOND)=1343.680 E(ANGL)=811.287 | | E(DIHE)=2843.246 E(IMPR)=183.593 E(VDW )=1507.674 E(ELEC)=-25806.063 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=84.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.127 E(kin)=17.486 temperature=0.986 | | Etotal =20.374 grad(E)=0.167 E(BOND)=16.122 E(ANGL)=18.299 | | E(DIHE)=2.789 E(IMPR)=4.587 E(VDW )=26.054 E(ELEC)=32.113 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=2.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16285.671 E(kin)=2677.813 temperature=150.984 | | Etotal =-18963.484 grad(E)=19.563 E(BOND)=1349.287 E(ANGL)=824.830 | | E(DIHE)=2844.077 E(IMPR)=187.476 E(VDW )=1522.517 E(ELEC)=-25791.474 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=89.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.358 E(kin)=34.695 temperature=1.956 | | Etotal =113.035 grad(E)=0.300 E(BOND)=27.234 E(ANGL)=29.405 | | E(DIHE)=4.809 E(IMPR)=6.987 E(VDW )=54.687 E(ELEC)=119.787 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.01315 0.01452 0.05017 ang. mom. [amu A/ps] : 103029.05064 44050.45383-112917.88563 kin. ener. [Kcal/mol] : 1.03107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16810.569 E(kin)=2216.207 temperature=124.958 | | Etotal =-19026.777 grad(E)=19.235 E(BOND)=1292.746 E(ANGL)=842.251 | | E(DIHE)=2847.429 E(IMPR)=193.118 E(VDW )=1444.297 E(ELEC)=-25743.152 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=87.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17257.667 E(kin)=2254.382 temperature=127.110 | | Etotal =-19512.049 grad(E)=17.848 E(BOND)=1204.877 E(ANGL)=732.726 | | E(DIHE)=2846.749 E(IMPR)=170.168 E(VDW )=1565.516 E(ELEC)=-26127.786 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=87.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17087.707 E(kin)=2271.908 temperature=128.098 | | Etotal =-19359.615 grad(E)=18.280 E(BOND)=1250.819 E(ANGL)=753.133 | | E(DIHE)=2844.906 E(IMPR)=170.470 E(VDW )=1499.355 E(ELEC)=-25975.466 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=87.091 | | 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)=141.633 E(kin)=30.447 temperature=1.717 | | Etotal =120.419 grad(E)=0.314 E(BOND)=25.862 E(ANGL)=28.721 | | E(DIHE)=2.885 E(IMPR)=9.039 E(VDW )=30.146 E(ELEC)=109.530 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17336.684 E(kin)=2223.320 temperature=125.359 | | Etotal =-19560.004 grad(E)=17.879 E(BOND)=1224.623 E(ANGL)=727.798 | | E(DIHE)=2844.584 E(IMPR)=165.127 E(VDW )=1653.439 E(ELEC)=-26268.563 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=84.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17307.437 E(kin)=2226.187 temperature=125.520 | | Etotal =-19533.624 grad(E)=17.859 E(BOND)=1232.735 E(ANGL)=723.355 | | E(DIHE)=2848.860 E(IMPR)=163.188 E(VDW )=1630.733 E(ELEC)=-26228.360 | | E(HARM)=0.000 E(CDIH)=9.741 E(NCS )=0.000 E(NOE )=86.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.327 E(kin)=15.616 temperature=0.880 | | Etotal =22.035 grad(E)=0.160 E(BOND)=23.872 E(ANGL)=9.578 | | E(DIHE)=3.697 E(IMPR)=6.630 E(VDW )=27.497 E(ELEC)=43.096 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=2.844 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17197.572 E(kin)=2249.047 temperature=126.809 | | Etotal =-19446.620 grad(E)=18.070 E(BOND)=1241.777 E(ANGL)=738.244 | | E(DIHE)=2846.883 E(IMPR)=166.829 E(VDW )=1565.044 E(ELEC)=-26101.913 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=86.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.354 E(kin)=33.287 temperature=1.877 | | Etotal =122.731 grad(E)=0.326 E(BOND)=26.479 E(ANGL)=26.077 | | E(DIHE)=3.861 E(IMPR)=8.723 E(VDW )=71.746 E(ELEC)=151.380 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=3.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17359.621 E(kin)=2228.925 temperature=125.675 | | Etotal =-19588.546 grad(E)=17.874 E(BOND)=1210.932 E(ANGL)=728.291 | | E(DIHE)=2833.966 E(IMPR)=160.109 E(VDW )=1623.587 E(ELEC)=-26247.327 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=93.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17371.581 E(kin)=2220.303 temperature=125.188 | | Etotal =-19591.883 grad(E)=17.698 E(BOND)=1230.399 E(ANGL)=720.178 | | E(DIHE)=2839.952 E(IMPR)=162.201 E(VDW )=1679.538 E(ELEC)=-26325.785 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=93.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.789 E(kin)=19.136 temperature=1.079 | | Etotal =19.012 grad(E)=0.160 E(BOND)=22.923 E(ANGL)=12.356 | | E(DIHE)=3.179 E(IMPR)=6.805 E(VDW )=23.308 E(ELEC)=39.561 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17255.575 E(kin)=2239.466 temperature=126.269 | | Etotal =-19495.041 grad(E)=17.946 E(BOND)=1237.984 E(ANGL)=732.222 | | E(DIHE)=2844.573 E(IMPR)=165.286 E(VDW )=1603.209 E(ELEC)=-26176.537 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=88.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.184 E(kin)=32.317 temperature=1.822 | | Etotal =121.867 grad(E)=0.332 E(BOND)=25.910 E(ANGL)=24.016 | | E(DIHE)=4.897 E(IMPR)=8.421 E(VDW )=80.783 E(ELEC)=164.123 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=4.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17342.350 E(kin)=2208.696 temperature=124.534 | | Etotal =-19551.046 grad(E)=17.803 E(BOND)=1190.569 E(ANGL)=740.925 | | E(DIHE)=2847.777 E(IMPR)=164.732 E(VDW )=1601.265 E(ELEC)=-26190.564 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=86.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17351.306 E(kin)=2214.245 temperature=124.847 | | Etotal =-19565.551 grad(E)=17.707 E(BOND)=1229.086 E(ANGL)=722.649 | | E(DIHE)=2837.549 E(IMPR)=164.408 E(VDW )=1591.390 E(ELEC)=-26208.488 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=88.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.871 E(kin)=16.234 temperature=0.915 | | Etotal =17.312 grad(E)=0.200 E(BOND)=26.963 E(ANGL)=14.624 | | E(DIHE)=4.891 E(IMPR)=5.054 E(VDW )=15.400 E(ELEC)=31.412 | | E(HARM)=0.000 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=2.244 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17279.508 E(kin)=2233.161 temperature=125.913 | | Etotal =-19512.668 grad(E)=17.886 E(BOND)=1235.760 E(ANGL)=729.829 | | E(DIHE)=2842.817 E(IMPR)=165.067 E(VDW )=1600.254 E(ELEC)=-26184.525 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=88.804 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.094 E(kin)=31.120 temperature=1.755 | | Etotal =110.208 grad(E)=0.321 E(BOND)=26.459 E(ANGL)=22.432 | | E(DIHE)=5.763 E(IMPR)=7.728 E(VDW )=70.568 E(ELEC)=143.668 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=4.043 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : -0.02442 -0.00686 -0.02556 ang. mom. [amu A/ps] : 177530.99384 193.99792 88393.93104 kin. ener. [Kcal/mol] : 0.46109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17773.799 E(kin)=1753.551 temperature=98.871 | | Etotal =-19527.350 grad(E)=17.924 E(BOND)=1190.569 E(ANGL)=764.621 | | E(DIHE)=2847.777 E(IMPR)=164.732 E(VDW )=1601.265 E(ELEC)=-26190.564 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=86.255 | | 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 800702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18242.561 E(kin)=1794.285 temperature=101.168 | | Etotal =-20036.847 grad(E)=16.295 E(BOND)=1092.869 E(ANGL)=647.564 | | E(DIHE)=2829.534 E(IMPR)=153.389 E(VDW )=1659.315 E(ELEC)=-26515.392 | | E(HARM)=0.000 E(CDIH)=7.276 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18058.537 E(kin)=1831.469 temperature=103.265 | | Etotal =-19890.005 grad(E)=16.542 E(BOND)=1142.802 E(ANGL)=653.913 | | E(DIHE)=2838.896 E(IMPR)=154.777 E(VDW )=1601.293 E(ELEC)=-26381.354 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=91.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.113 E(kin)=34.483 temperature=1.944 | | Etotal =127.024 grad(E)=0.407 E(BOND)=33.619 E(ANGL)=27.711 | | E(DIHE)=5.300 E(IMPR)=5.326 E(VDW )=27.162 E(ELEC)=97.659 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18304.610 E(kin)=1766.438 temperature=99.598 | | Etotal =-20071.048 grad(E)=16.082 E(BOND)=1122.357 E(ANGL)=628.285 | | E(DIHE)=2844.528 E(IMPR)=147.301 E(VDW )=1718.956 E(ELEC)=-26624.117 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=84.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18282.213 E(kin)=1780.163 temperature=100.372 | | Etotal =-20062.375 grad(E)=16.067 E(BOND)=1125.992 E(ANGL)=633.546 | | E(DIHE)=2840.984 E(IMPR)=143.245 E(VDW )=1707.461 E(ELEC)=-26610.541 | | E(HARM)=0.000 E(CDIH)=7.209 E(NCS )=0.000 E(NOE )=89.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.809 E(kin)=16.621 temperature=0.937 | | Etotal =24.546 grad(E)=0.182 E(BOND)=24.496 E(ANGL)=10.244 | | E(DIHE)=3.377 E(IMPR)=4.685 E(VDW )=17.439 E(ELEC)=25.776 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18170.375 E(kin)=1805.816 temperature=101.818 | | Etotal =-19976.190 grad(E)=16.304 E(BOND)=1134.397 E(ANGL)=643.729 | | E(DIHE)=2839.940 E(IMPR)=149.011 E(VDW )=1654.377 E(ELEC)=-26495.948 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=90.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.967 E(kin)=37.293 temperature=2.103 | | Etotal =125.685 grad(E)=0.395 E(BOND)=30.590 E(ANGL)=23.240 | | E(DIHE)=4.564 E(IMPR)=7.642 E(VDW )=57.783 E(ELEC)=135.028 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=3.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18305.504 E(kin)=1799.026 temperature=101.435 | | Etotal =-20104.531 grad(E)=15.818 E(BOND)=1090.303 E(ANGL)=627.183 | | E(DIHE)=2840.286 E(IMPR)=141.312 E(VDW )=1743.093 E(ELEC)=-26636.106 | | E(HARM)=0.000 E(CDIH)=6.545 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18312.514 E(kin)=1774.256 temperature=100.039 | | Etotal =-20086.770 grad(E)=16.005 E(BOND)=1121.151 E(ANGL)=626.687 | | E(DIHE)=2849.618 E(IMPR)=140.363 E(VDW )=1739.809 E(ELEC)=-26658.585 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=86.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.886 E(kin)=14.942 temperature=0.842 | | Etotal =15.947 grad(E)=0.154 E(BOND)=26.591 E(ANGL)=9.986 | | E(DIHE)=3.835 E(IMPR)=6.186 E(VDW )=5.292 E(ELEC)=23.044 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18217.754 E(kin)=1795.296 temperature=101.225 | | Etotal =-20013.050 grad(E)=16.205 E(BOND)=1129.982 E(ANGL)=638.049 | | E(DIHE)=2843.166 E(IMPR)=146.128 E(VDW )=1682.854 E(ELEC)=-26550.160 | | E(HARM)=0.000 E(CDIH)=7.673 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 150 steps ----------------------- | E(kin)+E(total)=141.808 E(kin)=34.970 temperature=1.972 | | Etotal =115.469 grad(E)=0.363 E(BOND)=29.976 E(ANGL)=21.398 | | E(DIHE)=6.293 E(IMPR)=8.265 E(VDW )=62.106 E(ELEC)=134.945 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18314.768 E(kin)=1777.477 temperature=100.220 | | Etotal =-20092.246 grad(E)=15.955 E(BOND)=1112.749 E(ANGL)=627.984 | | E(DIHE)=2825.858 E(IMPR)=150.018 E(VDW )=1656.247 E(ELEC)=-26557.896 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=81.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18305.975 E(kin)=1774.321 temperature=100.042 | | Etotal =-20080.297 grad(E)=16.035 E(BOND)=1123.850 E(ANGL)=632.696 | | E(DIHE)=2830.258 E(IMPR)=143.862 E(VDW )=1721.188 E(ELEC)=-26627.297 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=86.900 | | 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)=2.972 E(kin)=9.764 temperature=0.551 | | Etotal =10.068 grad(E)=0.103 E(BOND)=20.214 E(ANGL)=7.971 | | E(DIHE)=7.833 E(IMPR)=4.304 E(VDW )=42.189 E(ELEC)=46.799 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=4.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18239.810 E(kin)=1790.052 temperature=100.929 | | Etotal =-20029.862 grad(E)=16.162 E(BOND)=1128.449 E(ANGL)=636.710 | | E(DIHE)=2839.939 E(IMPR)=145.562 E(VDW )=1692.438 E(ELEC)=-26569.444 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=88.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.622 E(kin)=31.992 temperature=1.804 | | Etotal =104.274 grad(E)=0.327 E(BOND)=27.984 E(ANGL)=19.096 | | E(DIHE)=8.734 E(IMPR)=7.538 E(VDW )=60.111 E(ELEC)=123.777 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00429 0.00707 0.00047 ang. mom. [amu A/ps] : 95255.86913 109032.75315 61559.38505 kin. ener. [Kcal/mol] : 0.02440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18757.567 E(kin)=1334.679 temperature=75.254 | | Etotal =-20092.246 grad(E)=15.955 E(BOND)=1112.749 E(ANGL)=627.984 | | E(DIHE)=2825.858 E(IMPR)=150.018 E(VDW )=1656.247 E(ELEC)=-26557.896 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=81.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19219.422 E(kin)=1344.374 temperature=75.801 | | Etotal =-20563.796 grad(E)=14.116 E(BOND)=1014.323 E(ANGL)=553.080 | | E(DIHE)=2821.235 E(IMPR)=118.687 E(VDW )=1758.106 E(ELEC)=-26921.568 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=85.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19045.471 E(kin)=1386.450 temperature=78.173 | | Etotal =-20431.922 grad(E)=14.395 E(BOND)=1037.940 E(ANGL)=558.417 | | E(DIHE)=2818.357 E(IMPR)=127.480 E(VDW )=1705.794 E(ELEC)=-26774.130 | | E(HARM)=0.000 E(CDIH)=7.783 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 50 steps ----------------------- | E(kin)+E(total)=146.281 E(kin)=32.182 temperature=1.815 | | Etotal =124.877 grad(E)=0.429 E(BOND)=18.151 E(ANGL)=22.691 | | E(DIHE)=3.771 E(IMPR)=7.115 E(VDW )=46.086 E(ELEC)=129.428 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19288.182 E(kin)=1337.140 temperature=75.393 | | Etotal =-20625.322 grad(E)=13.742 E(BOND)=1015.662 E(ANGL)=527.803 | | E(DIHE)=2827.499 E(IMPR)=117.738 E(VDW )=1806.156 E(ELEC)=-27010.265 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=84.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19261.665 E(kin)=1338.093 temperature=75.446 | | Etotal =-20599.757 grad(E)=13.861 E(BOND)=1017.224 E(ANGL)=531.474 | | E(DIHE)=2829.689 E(IMPR)=118.549 E(VDW )=1794.113 E(ELEC)=-26983.423 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=85.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.268 E(kin)=13.319 temperature=0.751 | | Etotal =18.280 grad(E)=0.174 E(BOND)=10.508 E(ANGL)=9.323 | | E(DIHE)=4.438 E(IMPR)=3.822 E(VDW )=12.224 E(ELEC)=24.974 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=3.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19153.568 E(kin)=1362.272 temperature=76.810 | | Etotal =-20515.840 grad(E)=14.128 E(BOND)=1027.582 E(ANGL)=544.945 | | E(DIHE)=2824.023 E(IMPR)=123.015 E(VDW )=1749.954 E(ELEC)=-26878.776 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=86.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.054 E(kin)=34.513 temperature=1.946 | | Etotal =122.501 grad(E)=0.423 E(BOND)=18.089 E(ANGL)=21.963 | | E(DIHE)=7.005 E(IMPR)=7.250 E(VDW )=55.559 E(ELEC)=140.138 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19264.203 E(kin)=1341.661 temperature=75.648 | | Etotal =-20605.864 grad(E)=13.740 E(BOND)=1003.804 E(ANGL)=535.381 | | E(DIHE)=2822.674 E(IMPR)=117.249 E(VDW )=1783.449 E(ELEC)=-26956.219 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=81.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19283.151 E(kin)=1327.291 temperature=74.837 | | Etotal =-20610.441 grad(E)=13.815 E(BOND)=1020.960 E(ANGL)=528.540 | | E(DIHE)=2828.147 E(IMPR)=120.828 E(VDW )=1791.188 E(ELEC)=-26994.059 | | E(HARM)=0.000 E(CDIH)=7.444 E(NCS )=0.000 E(NOE )=86.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.002 E(kin)=11.139 temperature=0.628 | | Etotal =18.080 grad(E)=0.099 E(BOND)=11.799 E(ANGL)=6.479 | | E(DIHE)=2.916 E(IMPR)=2.995 E(VDW )=9.734 E(ELEC)=24.511 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=1.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19196.762 E(kin)=1350.611 temperature=76.152 | | Etotal =-20547.373 grad(E)=14.024 E(BOND)=1025.375 E(ANGL)=539.477 | | E(DIHE)=2825.398 E(IMPR)=122.286 E(VDW )=1763.698 E(ELEC)=-26917.204 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=86.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.141 E(kin)=33.277 temperature=1.876 | | Etotal =110.009 grad(E)=0.379 E(BOND)=16.562 E(ANGL)=19.884 | | E(DIHE)=6.271 E(IMPR)=6.252 E(VDW )=49.671 E(ELEC)=127.460 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19259.971 E(kin)=1333.893 temperature=75.210 | | Etotal =-20593.864 grad(E)=13.812 E(BOND)=1004.472 E(ANGL)=537.340 | | E(DIHE)=2837.423 E(IMPR)=125.033 E(VDW )=1724.169 E(ELEC)=-26913.096 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=83.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19256.834 E(kin)=1329.559 temperature=74.965 | | Etotal =-20586.393 grad(E)=13.889 E(BOND)=1019.124 E(ANGL)=529.961 | | E(DIHE)=2828.316 E(IMPR)=123.285 E(VDW )=1731.811 E(ELEC)=-26913.581 | | E(HARM)=0.000 E(CDIH)=7.918 E(NCS )=0.000 E(NOE )=86.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.324 E(kin)=10.906 temperature=0.615 | | Etotal =10.210 grad(E)=0.078 E(BOND)=7.008 E(ANGL)=8.188 | | E(DIHE)=3.512 E(IMPR)=4.091 E(VDW )=22.982 E(ELEC)=18.425 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=4.047 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19211.780 E(kin)=1345.348 temperature=75.855 | | Etotal =-20557.128 grad(E)=13.990 E(BOND)=1023.812 E(ANGL)=537.098 | | E(DIHE)=2826.127 E(IMPR)=122.536 E(VDW )=1755.726 E(ELEC)=-26916.298 | | E(HARM)=0.000 E(CDIH)=7.453 E(NCS )=0.000 E(NOE )=86.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.602 E(kin)=30.714 temperature=1.732 | | Etotal =96.892 grad(E)=0.336 E(BOND)=15.011 E(ANGL)=18.174 | | E(DIHE)=5.846 E(IMPR)=5.804 E(VDW )=46.617 E(ELEC)=110.778 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00354 0.01057 0.03015 ang. mom. [amu A/ps] : 35173.21927 89890.30990-143855.24497 kin. ener. [Kcal/mol] : 0.36744 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19697.824 E(kin)=896.040 temperature=50.522 | | Etotal =-20593.864 grad(E)=13.812 E(BOND)=1004.472 E(ANGL)=537.340 | | E(DIHE)=2837.423 E(IMPR)=125.033 E(VDW )=1724.169 E(ELEC)=-26913.096 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=83.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20163.660 E(kin)=911.500 temperature=51.394 | | Etotal =-21075.160 grad(E)=11.297 E(BOND)=910.272 E(ANGL)=434.269 | | E(DIHE)=2822.046 E(IMPR)=102.293 E(VDW )=1797.786 E(ELEC)=-27234.855 | | E(HARM)=0.000 E(CDIH)=6.775 E(NCS )=0.000 E(NOE )=86.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19994.447 E(kin)=943.523 temperature=53.199 | | Etotal =-20937.970 grad(E)=11.846 E(BOND)=925.838 E(ANGL)=457.073 | | E(DIHE)=2829.312 E(IMPR)=107.007 E(VDW )=1722.767 E(ELEC)=-27072.402 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=84.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.669 E(kin)=31.692 temperature=1.787 | | Etotal =114.020 grad(E)=0.516 E(BOND)=20.453 E(ANGL)=22.211 | | E(DIHE)=4.032 E(IMPR)=5.373 E(VDW )=32.855 E(ELEC)=93.516 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=1.957 | | 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 805999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20234.754 E(kin)=896.952 temperature=50.573 | | Etotal =-21131.706 grad(E)=11.020 E(BOND)=920.834 E(ANGL)=419.520 | | E(DIHE)=2820.412 E(IMPR)=97.940 E(VDW )=1921.081 E(ELEC)=-27397.294 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=79.688 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20203.812 E(kin)=894.853 temperature=50.455 | | Etotal =-21098.665 grad(E)=11.222 E(BOND)=912.764 E(ANGL)=428.111 | | E(DIHE)=2818.943 E(IMPR)=100.279 E(VDW )=1881.233 E(ELEC)=-27333.489 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=86.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.415 E(kin)=10.713 temperature=0.604 | | Etotal =21.060 grad(E)=0.190 E(BOND)=12.543 E(ANGL)=8.029 | | E(DIHE)=2.661 E(IMPR)=3.348 E(VDW )=40.387 E(ELEC)=49.789 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=2.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20099.130 E(kin)=919.188 temperature=51.827 | | Etotal =-21018.318 grad(E)=11.534 E(BOND)=919.301 E(ANGL)=442.592 | | E(DIHE)=2824.128 E(IMPR)=103.643 E(VDW )=1802.000 E(ELEC)=-27202.946 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=85.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.570 E(kin)=33.938 temperature=1.914 | | Etotal =114.795 grad(E)=0.498 E(BOND)=18.181 E(ANGL)=22.104 | | E(DIHE)=6.209 E(IMPR)=5.600 E(VDW )=87.368 E(ELEC)=150.511 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20246.798 E(kin)=881.243 temperature=49.688 | | Etotal =-21128.041 grad(E)=11.161 E(BOND)=912.477 E(ANGL)=436.572 | | E(DIHE)=2815.693 E(IMPR)=94.807 E(VDW )=1908.874 E(ELEC)=-27388.040 | | E(HARM)=0.000 E(CDIH)=7.264 E(NCS )=0.000 E(NOE )=84.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20246.408 E(kin)=888.141 temperature=50.077 | | Etotal =-21134.549 grad(E)=11.081 E(BOND)=912.289 E(ANGL)=427.055 | | E(DIHE)=2819.335 E(IMPR)=97.124 E(VDW )=1924.047 E(ELEC)=-27402.729 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=82.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.612 E(kin)=7.458 temperature=0.421 | | Etotal =6.894 grad(E)=0.119 E(BOND)=11.420 E(ANGL)=9.543 | | E(DIHE)=2.402 E(IMPR)=2.107 E(VDW )=10.450 E(ELEC)=14.453 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=3.088 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20148.222 E(kin)=908.839 temperature=51.244 | | Etotal =-21057.062 grad(E)=11.383 E(BOND)=916.964 E(ANGL)=437.413 | | E(DIHE)=2822.530 E(IMPR)=101.470 E(VDW )=1842.682 E(ELEC)=-27269.540 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=84.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.961 E(kin)=31.632 temperature=1.784 | | Etotal =108.642 grad(E)=0.465 E(BOND)=16.576 E(ANGL)=20.242 | | E(DIHE)=5.721 E(IMPR)=5.642 E(VDW )=91.843 E(ELEC)=155.054 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=3.354 | | 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 806522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20204.338 E(kin)=879.768 temperature=49.604 | | Etotal =-21084.105 grad(E)=11.275 E(BOND)=915.241 E(ANGL)=432.415 | | E(DIHE)=2818.930 E(IMPR)=105.270 E(VDW )=1814.826 E(ELEC)=-27262.536 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=84.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20232.204 E(kin)=881.550 temperature=49.705 | | Etotal =-21113.754 grad(E)=11.118 E(BOND)=910.662 E(ANGL)=429.033 | | E(DIHE)=2812.967 E(IMPR)=99.968 E(VDW )=1865.222 E(ELEC)=-27324.557 | | E(HARM)=0.000 E(CDIH)=7.343 E(NCS )=0.000 E(NOE )=85.607 | | 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)=12.284 E(kin)=6.667 temperature=0.376 | | Etotal =16.176 grad(E)=0.126 E(BOND)=11.076 E(ANGL)=7.899 | | E(DIHE)=2.794 E(IMPR)=3.587 E(VDW )=33.374 E(ELEC)=44.228 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.900 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20169.218 E(kin)=902.017 temperature=50.859 | | Etotal =-21071.235 grad(E)=11.317 E(BOND)=915.388 E(ANGL)=435.318 | | E(DIHE)=2820.139 E(IMPR)=101.094 E(VDW )=1848.317 E(ELEC)=-27283.294 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=84.704 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.213 E(kin)=30.020 temperature=1.693 | | Etotal =97.573 grad(E)=0.423 E(BOND)=15.627 E(ANGL)=18.332 | | E(DIHE)=6.606 E(IMPR)=5.245 E(VDW )=81.854 E(ELEC)=138.159 | | E(HARM)=0.000 E(CDIH)=1.000 E(NCS )=0.000 E(NOE )=3.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.01370 0.00099 -0.01218 ang. mom. [amu A/ps] : -3287.35631 -11055.18041 49091.69014 kin. ener. [Kcal/mol] : 0.11976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20643.055 E(kin)=441.050 temperature=24.868 | | Etotal =-21084.105 grad(E)=11.275 E(BOND)=915.241 E(ANGL)=432.415 | | E(DIHE)=2818.930 E(IMPR)=105.270 E(VDW )=1814.826 E(ELEC)=-27262.536 | | E(HARM)=0.000 E(CDIH)=7.578 E(NCS )=0.000 E(NOE )=84.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21124.628 E(kin)=463.379 temperature=26.127 | | Etotal =-21588.006 grad(E)=7.798 E(BOND)=806.368 E(ANGL)=337.095 | | E(DIHE)=2811.384 E(IMPR)=77.852 E(VDW )=1868.097 E(ELEC)=-27577.586 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=81.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20950.607 E(kin)=502.232 temperature=28.318 | | Etotal =-21452.839 grad(E)=8.529 E(BOND)=818.760 E(ANGL)=356.301 | | E(DIHE)=2812.423 E(IMPR)=83.284 E(VDW )=1800.985 E(ELEC)=-27414.546 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=83.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.591 E(kin)=33.459 temperature=1.887 | | Etotal =119.639 grad(E)=0.721 E(BOND)=20.229 E(ANGL)=21.829 | | E(DIHE)=2.087 E(IMPR)=4.217 E(VDW )=28.389 E(ELEC)=100.320 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=1.820 | | 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 807250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21187.482 E(kin)=445.508 temperature=25.119 | | Etotal =-21632.990 grad(E)=7.456 E(BOND)=810.850 E(ANGL)=327.979 | | E(DIHE)=2813.954 E(IMPR)=78.028 E(VDW )=1939.957 E(ELEC)=-27691.816 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=81.562 | | 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)=-21160.614 E(kin)=450.566 temperature=25.404 | | Etotal =-21611.180 grad(E)=7.683 E(BOND)=802.248 E(ANGL)=334.704 | | E(DIHE)=2813.652 E(IMPR)=76.704 E(VDW )=1934.962 E(ELEC)=-27661.914 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=82.426 | | 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)=16.398 E(kin)=9.333 temperature=0.526 | | Etotal =17.580 grad(E)=0.280 E(BOND)=12.997 E(ANGL)=7.108 | | E(DIHE)=1.422 E(IMPR)=1.441 E(VDW )=30.240 E(ELEC)=43.657 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=1.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21055.611 E(kin)=476.399 temperature=26.861 | | Etotal =-21532.009 grad(E)=8.106 E(BOND)=810.504 E(ANGL)=345.503 | | E(DIHE)=2813.038 E(IMPR)=79.994 E(VDW )=1867.974 E(ELEC)=-27538.230 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=82.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.002 E(kin)=35.646 temperature=2.010 | | Etotal =116.530 grad(E)=0.692 E(BOND)=18.901 E(ANGL)=19.497 | | E(DIHE)=1.888 E(IMPR)=4.556 E(VDW )=73.127 E(ELEC)=145.886 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.707 | | 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 809039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21171.752 E(kin)=457.167 temperature=25.777 | | Etotal =-21628.919 grad(E)=7.394 E(BOND)=797.335 E(ANGL)=324.061 | | E(DIHE)=2818.717 E(IMPR)=80.121 E(VDW )=1909.999 E(ELEC)=-27646.403 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=82.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21183.254 E(kin)=441.717 temperature=24.906 | | Etotal =-21624.971 grad(E)=7.592 E(BOND)=800.207 E(ANGL)=330.123 | | E(DIHE)=2814.345 E(IMPR)=77.758 E(VDW )=1927.495 E(ELEC)=-27664.168 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=82.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.026 E(kin)=6.999 temperature=0.395 | | Etotal =9.550 grad(E)=0.154 E(BOND)=12.758 E(ANGL)=4.228 | | E(DIHE)=1.994 E(IMPR)=1.995 E(VDW )=12.787 E(ELEC)=18.392 | | E(HARM)=0.000 E(CDIH)=0.617 E(NCS )=0.000 E(NOE )=1.680 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21098.158 E(kin)=464.838 temperature=26.209 | | Etotal =-21562.996 grad(E)=7.935 E(BOND)=807.072 E(ANGL)=340.376 | | E(DIHE)=2813.473 E(IMPR)=79.249 E(VDW )=1887.814 E(ELEC)=-27580.209 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=82.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.040 E(kin)=33.626 temperature=1.896 | | Etotal =104.898 grad(E)=0.621 E(BOND)=17.776 E(ANGL)=17.662 | | E(DIHE)=2.021 E(IMPR)=4.034 E(VDW )=66.384 E(ELEC)=133.513 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21142.977 E(kin)=430.996 temperature=24.301 | | Etotal =-21573.974 grad(E)=7.923 E(BOND)=802.174 E(ANGL)=339.338 | | E(DIHE)=2819.613 E(IMPR)=83.202 E(VDW )=1904.054 E(ELEC)=-27613.913 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=85.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21162.576 E(kin)=439.485 temperature=24.780 | | Etotal =-21602.062 grad(E)=7.685 E(BOND)=799.404 E(ANGL)=335.104 | | E(DIHE)=2820.016 E(IMPR)=80.329 E(VDW )=1891.419 E(ELEC)=-27617.601 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=83.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.159 E(kin)=5.722 temperature=0.323 | | Etotal =13.814 grad(E)=0.100 E(BOND)=10.199 E(ANGL)=4.886 | | E(DIHE)=1.192 E(IMPR)=2.299 E(VDW )=12.222 E(ELEC)=19.226 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21114.263 E(kin)=458.500 temperature=25.852 | | Etotal =-21572.763 grad(E)=7.872 E(BOND)=805.155 E(ANGL)=339.058 | | E(DIHE)=2815.109 E(IMPR)=79.519 E(VDW )=1888.715 E(ELEC)=-27589.557 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=82.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.358 E(kin)=31.253 temperature=1.762 | | Etotal =92.664 grad(E)=0.551 E(BOND)=16.553 E(ANGL)=15.657 | | E(DIHE)=3.383 E(IMPR)=3.707 E(VDW )=57.835 E(ELEC)=117.149 | | E(HARM)=0.000 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10510 -37.04399 -17.21080 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21573.974 grad(E)=7.923 E(BOND)=802.174 E(ANGL)=339.338 | | E(DIHE)=2819.613 E(IMPR)=83.202 E(VDW )=1904.054 E(ELEC)=-27613.913 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=85.578 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.780 grad(E)=7.691 E(BOND)=798.660 E(ANGL)=336.075 | | E(DIHE)=2819.566 E(IMPR)=82.538 E(VDW )=1903.955 E(ELEC)=-27614.108 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=85.553 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21641.532 grad(E)=5.740 E(BOND)=771.047 E(ANGL)=311.745 | | E(DIHE)=2819.182 E(IMPR)=77.848 E(VDW )=1903.147 E(ELEC)=-27615.868 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=85.339 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.432 grad(E)=4.435 E(BOND)=732.743 E(ANGL)=291.168 | | E(DIHE)=2818.486 E(IMPR)=76.694 E(VDW )=1901.704 E(ELEC)=-27620.549 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=84.801 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21729.796 grad(E)=6.939 E(BOND)=710.349 E(ANGL)=284.579 | | E(DIHE)=2818.073 E(IMPR)=90.233 E(VDW )=1898.765 E(ELEC)=-27622.518 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=84.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21736.649 grad(E)=4.415 E(BOND)=715.328 E(ANGL)=286.084 | | E(DIHE)=2818.182 E(IMPR)=75.043 E(VDW )=1899.678 E(ELEC)=-27621.869 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=84.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21772.068 grad(E)=2.241 E(BOND)=702.289 E(ANGL)=277.205 | | E(DIHE)=2817.942 E(IMPR)=66.831 E(VDW )=1896.553 E(ELEC)=-27623.139 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=84.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21774.778 grad(E)=2.600 E(BOND)=702.144 E(ANGL)=275.986 | | E(DIHE)=2817.902 E(IMPR)=67.213 E(VDW )=1895.523 E(ELEC)=-27623.601 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=84.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.977 grad(E)=2.864 E(BOND)=698.383 E(ANGL)=271.515 | | E(DIHE)=2817.582 E(IMPR)=67.027 E(VDW )=1893.311 E(ELEC)=-27625.476 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=83.620 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21787.977 grad(E)=2.858 E(BOND)=698.387 E(ANGL)=271.521 | | E(DIHE)=2817.582 E(IMPR)=67.009 E(VDW )=1893.315 E(ELEC)=-27625.473 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=83.621 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.164 grad(E)=2.627 E(BOND)=695.501 E(ANGL)=267.776 | | E(DIHE)=2817.208 E(IMPR)=66.777 E(VDW )=1890.492 E(ELEC)=-27629.183 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=83.152 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21802.245 grad(E)=2.831 E(BOND)=695.501 E(ANGL)=267.607 | | E(DIHE)=2817.182 E(IMPR)=67.439 E(VDW )=1890.273 E(ELEC)=-27629.484 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=83.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21820.466 grad(E)=1.770 E(BOND)=694.441 E(ANGL)=264.759 | | E(DIHE)=2816.882 E(IMPR)=64.093 E(VDW )=1886.639 E(ELEC)=-27635.827 | | E(HARM)=0.000 E(CDIH)=5.891 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21822.286 grad(E)=2.219 E(BOND)=695.728 E(ANGL)=264.623 | | E(DIHE)=2816.832 E(IMPR)=65.590 E(VDW )=1885.208 E(ELEC)=-27638.545 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=82.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21837.419 grad(E)=1.969 E(BOND)=695.239 E(ANGL)=261.963 | | E(DIHE)=2817.125 E(IMPR)=65.180 E(VDW )=1881.609 E(ELEC)=-27646.205 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=82.244 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21838.260 grad(E)=2.467 E(BOND)=696.326 E(ANGL)=261.886 | | E(DIHE)=2817.244 E(IMPR)=66.593 E(VDW )=1880.630 E(ELEC)=-27648.470 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=82.187 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21852.822 grad(E)=3.296 E(BOND)=697.736 E(ANGL)=260.014 | | E(DIHE)=2816.810 E(IMPR)=68.568 E(VDW )=1876.152 E(ELEC)=-27659.477 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=82.033 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21852.936 grad(E)=3.023 E(BOND)=697.388 E(ANGL)=259.988 | | E(DIHE)=2816.841 E(IMPR)=67.579 E(VDW )=1876.478 E(ELEC)=-27658.591 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=82.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.963 grad(E)=2.258 E(BOND)=698.472 E(ANGL)=260.358 | | E(DIHE)=2816.020 E(IMPR)=65.275 E(VDW )=1872.737 E(ELEC)=-27669.351 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=81.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.099 grad(E)=2.466 E(BOND)=698.897 E(ANGL)=260.665 | | E(DIHE)=2815.946 E(IMPR)=65.861 E(VDW )=1872.410 E(ELEC)=-27670.432 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=81.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.764 grad(E)=2.073 E(BOND)=698.902 E(ANGL)=260.358 | | E(DIHE)=2815.502 E(IMPR)=64.756 E(VDW )=1870.061 E(ELEC)=-27678.846 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=81.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21882.171 grad(E)=2.461 E(BOND)=699.499 E(ANGL)=260.563 | | E(DIHE)=2815.416 E(IMPR)=65.860 E(VDW )=1869.629 E(ELEC)=-27680.642 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=81.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.191 grad(E)=2.743 E(BOND)=702.881 E(ANGL)=259.957 | | E(DIHE)=2815.565 E(IMPR)=67.040 E(VDW )=1867.511 E(ELEC)=-27690.354 | | E(HARM)=0.000 E(CDIH)=5.288 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21891.579 grad(E)=1.860 E(BOND)=701.075 E(ANGL)=259.687 | | E(DIHE)=2815.509 E(IMPR)=64.538 E(VDW )=1868.008 E(ELEC)=-27687.669 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=81.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.678 grad(E)=1.668 E(BOND)=700.783 E(ANGL)=258.522 | | E(DIHE)=2815.709 E(IMPR)=63.854 E(VDW )=1867.240 E(ELEC)=-27690.878 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=81.861 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21897.793 grad(E)=1.909 E(BOND)=700.902 E(ANGL)=258.441 | | E(DIHE)=2815.744 E(IMPR)=64.303 E(VDW )=1867.135 E(ELEC)=-27691.382 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=81.851 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.739 grad(E)=1.660 E(BOND)=700.061 E(ANGL)=256.977 | | E(DIHE)=2815.784 E(IMPR)=63.660 E(VDW )=1866.687 E(ELEC)=-27694.835 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=81.724 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21904.836 grad(E)=1.864 E(BOND)=700.121 E(ANGL)=256.882 | | E(DIHE)=2815.794 E(IMPR)=64.101 E(VDW )=1866.647 E(ELEC)=-27695.294 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=81.708 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21914.252 grad(E)=1.291 E(BOND)=698.322 E(ANGL)=255.286 | | E(DIHE)=2815.447 E(IMPR)=62.897 E(VDW )=1866.795 E(ELEC)=-27699.893 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=81.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21916.068 grad(E)=1.758 E(BOND)=698.419 E(ANGL)=255.154 | | E(DIHE)=2815.242 E(IMPR)=64.080 E(VDW )=1867.085 E(ELEC)=-27702.973 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=81.492 | | 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= 0.0004 ----------------------- | Etotal =-21925.626 grad(E)=1.569 E(BOND)=696.884 E(ANGL)=255.030 | | E(DIHE)=2815.464 E(IMPR)=63.209 E(VDW )=1868.319 E(ELEC)=-27711.358 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=81.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.644 grad(E)=1.502 E(BOND)=696.804 E(ANGL)=254.957 | | E(DIHE)=2815.451 E(IMPR)=63.077 E(VDW )=1868.251 E(ELEC)=-27711.011 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=81.510 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21928.675 grad(E)=2.805 E(BOND)=696.433 E(ANGL)=254.799 | | E(DIHE)=2815.547 E(IMPR)=64.997 E(VDW )=1869.438 E(ELEC)=-27716.807 | | E(HARM)=0.000 E(CDIH)=5.242 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21930.105 grad(E)=1.707 E(BOND)=696.037 E(ANGL)=254.557 | | E(DIHE)=2815.502 E(IMPR)=62.685 E(VDW )=1868.960 E(ELEC)=-27714.716 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=81.612 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21934.666 grad(E)=1.401 E(BOND)=696.005 E(ANGL)=254.150 | | E(DIHE)=2815.465 E(IMPR)=61.812 E(VDW )=1869.736 E(ELEC)=-27718.861 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=81.744 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21934.668 grad(E)=1.432 E(BOND)=696.024 E(ANGL)=254.154 | | E(DIHE)=2815.465 E(IMPR)=61.858 E(VDW )=1869.756 E(ELEC)=-27718.956 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=81.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21939.751 grad(E)=1.115 E(BOND)=695.726 E(ANGL)=253.204 | | E(DIHE)=2815.377 E(IMPR)=61.183 E(VDW )=1870.366 E(ELEC)=-27722.785 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=81.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.361 grad(E)=1.772 E(BOND)=696.628 E(ANGL)=252.837 | | E(DIHE)=2815.302 E(IMPR)=62.151 E(VDW )=1871.391 E(ELEC)=-27728.096 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=82.050 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21944.711 grad(E)=2.953 E(BOND)=699.158 E(ANGL)=253.340 | | E(DIHE)=2815.024 E(IMPR)=65.463 E(VDW )=1873.777 E(ELEC)=-27739.215 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=82.415 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21946.901 grad(E)=1.585 E(BOND)=697.686 E(ANGL)=252.826 | | E(DIHE)=2815.125 E(IMPR)=61.810 E(VDW )=1872.723 E(ELEC)=-27734.671 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=82.259 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21951.956 grad(E)=1.095 E(BOND)=698.206 E(ANGL)=252.438 | | E(DIHE)=2814.945 E(IMPR)=61.446 E(VDW )=1874.051 E(ELEC)=-27740.729 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=82.434 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21952.869 grad(E)=1.483 E(BOND)=699.211 E(ANGL)=252.575 | | E(DIHE)=2814.860 E(IMPR)=62.341 E(VDW )=1874.983 E(ELEC)=-27744.606 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=82.552 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21958.000 grad(E)=1.497 E(BOND)=700.348 E(ANGL)=251.384 | | E(DIHE)=2814.702 E(IMPR)=62.938 E(VDW )=1877.485 E(ELEC)=-27752.846 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=82.778 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21958.001 grad(E)=1.472 E(BOND)=700.308 E(ANGL)=251.392 | | E(DIHE)=2814.703 E(IMPR)=62.877 E(VDW )=1877.440 E(ELEC)=-27752.709 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=82.774 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21962.728 grad(E)=1.494 E(BOND)=700.939 E(ANGL)=250.273 | | E(DIHE)=2814.403 E(IMPR)=63.158 E(VDW )=1880.174 E(ELEC)=-27759.858 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=82.894 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21962.748 grad(E)=1.400 E(BOND)=700.824 E(ANGL)=250.295 | | E(DIHE)=2814.420 E(IMPR)=62.969 E(VDW )=1879.996 E(ELEC)=-27759.421 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=82.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21967.234 grad(E)=1.310 E(BOND)=701.054 E(ANGL)=250.167 | | E(DIHE)=2814.045 E(IMPR)=62.232 E(VDW )=1882.476 E(ELEC)=-27765.322 | | E(HARM)=0.000 E(CDIH)=5.261 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= 0.0000 ----------------------- | Etotal =-21967.243 grad(E)=1.369 E(BOND)=701.114 E(ANGL)=250.191 | | E(DIHE)=2814.031 E(IMPR)=62.307 E(VDW )=1882.598 E(ELEC)=-27765.598 | | E(HARM)=0.000 E(CDIH)=5.260 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21969.612 grad(E)=2.084 E(BOND)=701.474 E(ANGL)=250.474 | | E(DIHE)=2814.083 E(IMPR)=63.330 E(VDW )=1885.302 E(ELEC)=-27772.153 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=82.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-21970.212 grad(E)=1.374 E(BOND)=701.152 E(ANGL)=250.250 | | E(DIHE)=2814.062 E(IMPR)=62.073 E(VDW )=1884.436 E(ELEC)=-27770.125 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=82.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21974.001 grad(E)=0.947 E(BOND)=701.000 E(ANGL)=250.160 | | E(DIHE)=2814.226 E(IMPR)=61.335 E(VDW )=1886.395 E(ELEC)=-27774.874 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=82.604 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21974.315 grad(E)=1.198 E(BOND)=701.247 E(ANGL)=250.328 | | E(DIHE)=2814.310 E(IMPR)=61.611 E(VDW )=1887.179 E(ELEC)=-27776.684 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=82.551 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21978.107 grad(E)=1.183 E(BOND)=700.212 E(ANGL)=249.806 | | E(DIHE)=2814.077 E(IMPR)=61.734 E(VDW )=1889.337 E(ELEC)=-27780.897 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=82.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21978.289 grad(E)=1.468 E(BOND)=700.136 E(ANGL)=249.812 | | E(DIHE)=2814.022 E(IMPR)=62.216 E(VDW )=1889.949 E(ELEC)=-27782.038 | | E(HARM)=0.000 E(CDIH)=5.222 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21980.945 grad(E)=1.535 E(BOND)=699.525 E(ANGL)=249.632 | | E(DIHE)=2813.699 E(IMPR)=62.466 E(VDW )=1892.865 E(ELEC)=-27786.704 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=82.281 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21981.273 grad(E)=1.093 E(BOND)=699.488 E(ANGL)=249.555 | | E(DIHE)=2813.773 E(IMPR)=61.762 E(VDW )=1892.115 E(ELEC)=-27785.545 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=82.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.746 grad(E)=0.723 E(BOND)=698.899 E(ANGL)=248.956 | | E(DIHE)=2813.712 E(IMPR)=61.470 E(VDW )=1893.343 E(ELEC)=-27787.600 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=82.259 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-21984.533 grad(E)=0.951 E(BOND)=698.840 E(ANGL)=248.683 | | E(DIHE)=2813.680 E(IMPR)=61.870 E(VDW )=1894.576 E(ELEC)=-27789.583 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=82.217 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21987.306 grad(E)=0.925 E(BOND)=699.037 E(ANGL)=248.723 | | E(DIHE)=2813.563 E(IMPR)=61.486 E(VDW )=1896.505 E(ELEC)=-27793.860 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=82.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21987.348 grad(E)=1.047 E(BOND)=699.162 E(ANGL)=248.786 | | E(DIHE)=2813.550 E(IMPR)=61.607 E(VDW )=1896.785 E(ELEC)=-27794.460 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=82.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21989.100 grad(E)=1.688 E(BOND)=699.860 E(ANGL)=248.927 | | E(DIHE)=2813.293 E(IMPR)=62.332 E(VDW )=1899.141 E(ELEC)=-27799.813 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=82.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-21989.392 grad(E)=1.192 E(BOND)=699.542 E(ANGL)=248.797 | | E(DIHE)=2813.360 E(IMPR)=61.604 E(VDW )=1898.480 E(ELEC)=-27798.347 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=82.091 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21992.149 grad(E)=0.790 E(BOND)=700.145 E(ANGL)=248.616 | | E(DIHE)=2813.109 E(IMPR)=60.906 E(VDW )=1900.234 E(ELEC)=-27802.348 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=82.041 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-21992.533 grad(E)=1.034 E(BOND)=700.757 E(ANGL)=248.719 | | E(DIHE)=2812.985 E(IMPR)=61.080 E(VDW )=1901.212 E(ELEC)=-27804.492 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=82.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21995.006 grad(E)=1.176 E(BOND)=701.125 E(ANGL)=248.066 | | E(DIHE)=2812.868 E(IMPR)=61.149 E(VDW )=1903.216 E(ELEC)=-27808.566 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=81.948 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21995.012 grad(E)=1.236 E(BOND)=701.170 E(ANGL)=248.052 | | E(DIHE)=2812.863 E(IMPR)=61.223 E(VDW )=1903.323 E(ELEC)=-27808.776 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=81.944 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21997.034 grad(E)=1.077 E(BOND)=701.983 E(ANGL)=247.490 | | E(DIHE)=2812.815 E(IMPR)=61.086 E(VDW )=1905.495 E(ELEC)=-27812.888 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=81.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21997.105 grad(E)=0.889 E(BOND)=701.773 E(ANGL)=247.523 | | E(DIHE)=2812.821 E(IMPR)=60.874 E(VDW )=1905.147 E(ELEC)=-27812.248 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=81.865 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21998.834 grad(E)=0.658 E(BOND)=701.901 E(ANGL)=247.179 | | E(DIHE)=2812.806 E(IMPR)=60.657 E(VDW )=1906.141 E(ELEC)=-27814.380 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=81.776 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-21999.759 grad(E)=0.966 E(BOND)=702.590 E(ANGL)=246.986 | | E(DIHE)=2812.794 E(IMPR)=60.991 E(VDW )=1907.623 E(ELEC)=-27817.440 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=81.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22001.563 grad(E)=1.340 E(BOND)=703.437 E(ANGL)=247.249 | | E(DIHE)=2812.850 E(IMPR)=61.269 E(VDW )=1909.974 E(ELEC)=-27822.842 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=81.434 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22001.768 grad(E)=0.990 E(BOND)=703.115 E(ANGL)=247.104 | | E(DIHE)=2812.833 E(IMPR)=60.786 E(VDW )=1909.388 E(ELEC)=-27821.537 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=81.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22004.060 grad(E)=0.774 E(BOND)=703.188 E(ANGL)=247.409 | | E(DIHE)=2812.709 E(IMPR)=60.314 E(VDW )=1911.094 E(ELEC)=-27825.247 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=81.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22004.106 grad(E)=0.885 E(BOND)=703.293 E(ANGL)=247.517 | | E(DIHE)=2812.692 E(IMPR)=60.392 E(VDW )=1911.382 E(ELEC)=-27825.849 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=81.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-22005.718 grad(E)=1.205 E(BOND)=702.698 E(ANGL)=247.343 | | E(DIHE)=2812.392 E(IMPR)=60.584 E(VDW )=1913.034 E(ELEC)=-27828.180 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=81.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22005.749 grad(E)=1.053 E(BOND)=702.728 E(ANGL)=247.337 | | E(DIHE)=2812.426 E(IMPR)=60.413 E(VDW )=1912.828 E(ELEC)=-27827.898 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=81.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22007.490 grad(E)=0.787 E(BOND)=702.044 E(ANGL)=246.960 | | E(DIHE)=2812.239 E(IMPR)=60.082 E(VDW )=1914.312 E(ELEC)=-27829.532 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=81.320 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22007.496 grad(E)=0.833 E(BOND)=702.024 E(ANGL)=246.952 | | E(DIHE)=2812.227 E(IMPR)=60.121 E(VDW )=1914.407 E(ELEC)=-27829.635 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=81.322 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22009.060 grad(E)=0.583 E(BOND)=701.551 E(ANGL)=246.697 | | E(DIHE)=2812.197 E(IMPR)=59.821 E(VDW )=1915.378 E(ELEC)=-27831.175 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=81.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22009.403 grad(E)=0.806 E(BOND)=701.425 E(ANGL)=246.648 | | E(DIHE)=2812.188 E(IMPR)=60.000 E(VDW )=1916.114 E(ELEC)=-27832.304 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=81.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22010.814 grad(E)=1.102 E(BOND)=701.371 E(ANGL)=247.036 | | E(DIHE)=2811.833 E(IMPR)=60.268 E(VDW )=1917.836 E(ELEC)=-27835.879 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=81.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-22010.878 grad(E)=0.903 E(BOND)=701.316 E(ANGL)=246.924 | | E(DIHE)=2811.892 E(IMPR)=60.040 E(VDW )=1917.534 E(ELEC)=-27835.267 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=81.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22012.165 grad(E)=0.891 E(BOND)=701.457 E(ANGL)=247.089 | | E(DIHE)=2811.679 E(IMPR)=60.208 E(VDW )=1919.044 E(ELEC)=-27838.479 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=81.691 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22012.186 grad(E)=0.784 E(BOND)=701.410 E(ANGL)=247.051 | | E(DIHE)=2811.702 E(IMPR)=60.081 E(VDW )=1918.870 E(ELEC)=-27838.118 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=81.673 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22013.676 grad(E)=0.543 E(BOND)=701.310 E(ANGL)=246.763 | | E(DIHE)=2811.802 E(IMPR)=59.783 E(VDW )=1919.939 E(ELEC)=-27840.187 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=81.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-22014.195 grad(E)=0.744 E(BOND)=701.526 E(ANGL)=246.692 | | E(DIHE)=2811.919 E(IMPR)=59.868 E(VDW )=1921.073 E(ELEC)=-27842.310 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=81.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-22016.212 grad(E)=0.834 E(BOND)=701.428 E(ANGL)=246.388 | | E(DIHE)=2811.669 E(IMPR)=59.812 E(VDW )=1923.442 E(ELEC)=-27846.237 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=82.096 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-22016.238 grad(E)=0.935 E(BOND)=701.490 E(ANGL)=246.399 | | E(DIHE)=2811.639 E(IMPR)=59.895 E(VDW )=1923.752 E(ELEC)=-27846.736 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=82.120 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-22016.344 grad(E)=1.780 E(BOND)=702.397 E(ANGL)=246.533 | | E(DIHE)=2811.396 E(IMPR)=61.184 E(VDW )=1926.609 E(ELEC)=-27851.978 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=82.249 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-22017.286 grad(E)=0.793 E(BOND)=701.838 E(ANGL)=246.384 | | E(DIHE)=2811.511 E(IMPR)=59.796 E(VDW )=1925.201 E(ELEC)=-27849.430 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=82.184 | | 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= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-22018.468 grad(E)=0.537 E(BOND)=702.124 E(ANGL)=246.360 | | E(DIHE)=2811.508 E(IMPR)=59.620 E(VDW )=1926.270 E(ELEC)=-27851.719 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=82.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-22019.038 grad(E)=0.672 E(BOND)=702.861 E(ANGL)=246.569 | | E(DIHE)=2811.512 E(IMPR)=59.719 E(VDW )=1927.724 E(ELEC)=-27854.754 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=82.180 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22020.375 grad(E)=0.766 E(BOND)=703.111 E(ANGL)=246.473 | | E(DIHE)=2811.428 E(IMPR)=59.721 E(VDW )=1929.688 E(ELEC)=-27857.967 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=82.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22020.380 grad(E)=0.815 E(BOND)=703.150 E(ANGL)=246.479 | | E(DIHE)=2811.424 E(IMPR)=59.766 E(VDW )=1929.818 E(ELEC)=-27858.177 | | E(HARM)=0.000 E(CDIH)=5.091 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22021.390 grad(E)=0.976 E(BOND)=703.385 E(ANGL)=246.197 | | E(DIHE)=2811.306 E(IMPR)=59.974 E(VDW )=1931.967 E(ELEC)=-27861.243 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=81.921 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22021.456 grad(E)=0.765 E(BOND)=703.288 E(ANGL)=246.220 | | E(DIHE)=2811.328 E(IMPR)=59.759 E(VDW )=1931.535 E(ELEC)=-27860.635 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=81.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.772 grad(E)=0.541 E(BOND)=703.154 E(ANGL)=245.902 | | E(DIHE)=2811.321 E(IMPR)=59.574 E(VDW )=1933.038 E(ELEC)=-27862.743 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=81.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.015 grad(E)=0.739 E(BOND)=703.221 E(ANGL)=245.801 | | E(DIHE)=2811.325 E(IMPR)=59.773 E(VDW )=1934.036 E(ELEC)=-27864.112 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=81.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-22024.556 grad(E)=0.768 E(BOND)=703.193 E(ANGL)=245.752 | | E(DIHE)=2811.436 E(IMPR)=59.706 E(VDW )=1936.336 E(ELEC)=-27867.829 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=81.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-22024.561 grad(E)=0.814 E(BOND)=703.215 E(ANGL)=245.766 | | E(DIHE)=2811.444 E(IMPR)=59.745 E(VDW )=1936.480 E(ELEC)=-27868.057 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=81.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22025.270 grad(E)=1.228 E(BOND)=703.465 E(ANGL)=246.122 | | E(DIHE)=2811.442 E(IMPR)=60.063 E(VDW )=1938.947 E(ELEC)=-27872.082 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=81.511 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-22025.564 grad(E)=0.742 E(BOND)=703.292 E(ANGL)=245.938 | | E(DIHE)=2811.440 E(IMPR)=59.570 E(VDW )=1938.070 E(ELEC)=-27870.671 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=81.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22026.633 grad(E)=0.568 E(BOND)=703.160 E(ANGL)=246.005 | | E(DIHE)=2811.352 E(IMPR)=59.329 E(VDW )=1939.383 E(ELEC)=-27872.621 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=81.510 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-22026.730 grad(E)=0.737 E(BOND)=703.197 E(ANGL)=246.085 | | E(DIHE)=2811.320 E(IMPR)=59.405 E(VDW )=1939.923 E(ELEC)=-27873.409 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=81.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22027.637 grad(E)=0.823 E(BOND)=703.220 E(ANGL)=246.052 | | E(DIHE)=2811.210 E(IMPR)=59.408 E(VDW )=1941.742 E(ELEC)=-27876.018 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=81.461 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22027.682 grad(E)=0.664 E(BOND)=703.181 E(ANGL)=246.034 | | E(DIHE)=2811.229 E(IMPR)=59.269 E(VDW )=1941.416 E(ELEC)=-27875.557 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=81.466 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22028.759 grad(E)=0.483 E(BOND)=703.124 E(ANGL)=245.808 | | E(DIHE)=2811.254 E(IMPR)=59.078 E(VDW )=1942.619 E(ELEC)=-27877.388 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=81.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22028.960 grad(E)=0.671 E(BOND)=703.245 E(ANGL)=245.766 | | E(DIHE)=2811.278 E(IMPR)=59.161 E(VDW )=1943.424 E(ELEC)=-27878.590 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=81.458 | | 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 =-22029.897 grad(E)=0.986 E(BOND)=703.636 E(ANGL)=245.681 | | E(DIHE)=2811.301 E(IMPR)=59.541 E(VDW )=1945.535 E(ELEC)=-27882.301 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=81.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22029.969 grad(E)=0.766 E(BOND)=703.501 E(ANGL)=245.663 | | E(DIHE)=2811.294 E(IMPR)=59.291 E(VDW )=1945.084 E(ELEC)=-27881.520 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=81.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22031.044 grad(E)=0.636 E(BOND)=704.083 E(ANGL)=245.792 | | E(DIHE)=2811.273 E(IMPR)=59.217 E(VDW )=1946.852 E(ELEC)=-27884.929 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=81.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22031.049 grad(E)=0.678 E(BOND)=704.140 E(ANGL)=245.812 | | E(DIHE)=2811.272 E(IMPR)=59.251 E(VDW )=1946.976 E(ELEC)=-27885.166 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=81.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22032.130 grad(E)=0.537 E(BOND)=704.504 E(ANGL)=245.978 | | E(DIHE)=2811.241 E(IMPR)=58.933 E(VDW )=1948.527 E(ELEC)=-27887.923 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=81.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-22032.230 grad(E)=0.703 E(BOND)=704.739 E(ANGL)=246.097 | | E(DIHE)=2811.234 E(IMPR)=58.988 E(VDW )=1949.169 E(ELEC)=-27889.049 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=81.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22033.015 grad(E)=1.075 E(BOND)=705.059 E(ANGL)=246.039 | | E(DIHE)=2811.145 E(IMPR)=59.157 E(VDW )=1951.450 E(ELEC)=-27892.389 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=81.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22033.114 grad(E)=0.786 E(BOND)=704.926 E(ANGL)=246.019 | | E(DIHE)=2811.166 E(IMPR)=58.917 E(VDW )=1950.872 E(ELEC)=-27891.553 | | E(HARM)=0.000 E(CDIH)=5.181 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22034.184 grad(E)=0.503 E(BOND)=705.024 E(ANGL)=245.826 | | E(DIHE)=2811.070 E(IMPR)=58.601 E(VDW )=1952.631 E(ELEC)=-27893.846 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22034.233 grad(E)=0.601 E(BOND)=705.108 E(ANGL)=245.814 | | E(DIHE)=2811.047 E(IMPR)=58.641 E(VDW )=1953.102 E(ELEC)=-27894.452 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22035.236 grad(E)=0.423 E(BOND)=705.012 E(ANGL)=245.483 | | E(DIHE)=2811.044 E(IMPR)=58.537 E(VDW )=1954.387 E(ELEC)=-27896.198 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=81.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22035.644 grad(E)=0.588 E(BOND)=705.206 E(ANGL)=245.271 | | E(DIHE)=2811.047 E(IMPR)=58.640 E(VDW )=1955.902 E(ELEC)=-27898.218 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=81.350 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22036.806 grad(E)=0.875 E(BOND)=705.548 E(ANGL)=245.221 | | E(DIHE)=2810.854 E(IMPR)=58.957 E(VDW )=1958.480 E(ELEC)=-27902.385 | | E(HARM)=0.000 E(CDIH)=5.161 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-22036.829 grad(E)=0.765 E(BOND)=705.464 E(ANGL)=245.198 | | E(DIHE)=2810.876 E(IMPR)=58.833 E(VDW )=1958.160 E(ELEC)=-27901.877 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=81.357 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22037.573 grad(E)=0.963 E(BOND)=705.669 E(ANGL)=245.346 | | E(DIHE)=2810.764 E(IMPR)=58.998 E(VDW )=1960.353 E(ELEC)=-27905.261 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=81.388 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22037.693 grad(E)=0.670 E(BOND)=705.559 E(ANGL)=245.267 | | E(DIHE)=2810.793 E(IMPR)=58.736 E(VDW )=1959.752 E(ELEC)=-27904.345 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=81.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22038.608 grad(E)=0.448 E(BOND)=705.256 E(ANGL)=245.092 | | E(DIHE)=2810.803 E(IMPR)=58.581 E(VDW )=1960.931 E(ELEC)=-27905.868 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=81.420 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-22038.762 grad(E)=0.593 E(BOND)=705.176 E(ANGL)=245.056 | | E(DIHE)=2810.812 E(IMPR)=58.694 E(VDW )=1961.663 E(ELEC)=-27906.797 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=81.447 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-22039.600 grad(E)=0.716 E(BOND)=704.815 E(ANGL)=244.908 | | E(DIHE)=2810.763 E(IMPR)=58.679 E(VDW )=1963.132 E(ELEC)=-27908.639 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=81.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22039.600 grad(E)=0.715 E(BOND)=704.816 E(ANGL)=244.908 | | E(DIHE)=2810.763 E(IMPR)=58.678 E(VDW )=1963.129 E(ELEC)=-27908.634 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=81.530 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22040.317 grad(E)=0.682 E(BOND)=704.792 E(ANGL)=244.977 | | E(DIHE)=2810.672 E(IMPR)=58.584 E(VDW )=1964.565 E(ELEC)=-27910.738 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=81.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22040.332 grad(E)=0.590 E(BOND)=704.775 E(ANGL)=244.956 | | E(DIHE)=2810.683 E(IMPR)=58.526 E(VDW )=1964.382 E(ELEC)=-27910.473 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=81.615 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22041.097 grad(E)=0.409 E(BOND)=704.935 E(ANGL)=244.982 | | E(DIHE)=2810.618 E(IMPR)=58.419 E(VDW )=1965.218 E(ELEC)=-27912.098 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=81.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-22041.390 grad(E)=0.561 E(BOND)=705.292 E(ANGL)=245.128 | | E(DIHE)=2810.555 E(IMPR)=58.525 E(VDW )=1966.161 E(ELEC)=-27913.898 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=81.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-22042.398 grad(E)=0.624 E(BOND)=705.483 E(ANGL)=244.956 | | E(DIHE)=2810.468 E(IMPR)=58.654 E(VDW )=1967.911 E(ELEC)=-27916.745 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=81.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22042.400 grad(E)=0.657 E(BOND)=705.508 E(ANGL)=244.956 | | E(DIHE)=2810.464 E(IMPR)=58.687 E(VDW )=1968.008 E(ELEC)=-27916.901 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=81.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22042.998 grad(E)=0.922 E(BOND)=705.447 E(ANGL)=244.563 | | E(DIHE)=2810.416 E(IMPR)=59.165 E(VDW )=1969.886 E(ELEC)=-27919.376 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=81.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22043.118 grad(E)=0.628 E(BOND)=705.411 E(ANGL)=244.640 | | E(DIHE)=2810.429 E(IMPR)=58.834 E(VDW )=1969.337 E(ELEC)=-27918.661 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=81.748 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22043.943 grad(E)=0.492 E(BOND)=705.299 E(ANGL)=244.319 | | E(DIHE)=2810.406 E(IMPR)=58.886 E(VDW )=1970.514 E(ELEC)=-27920.261 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=81.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22043.995 grad(E)=0.620 E(BOND)=705.319 E(ANGL)=244.246 | | E(DIHE)=2810.402 E(IMPR)=59.017 E(VDW )=1970.901 E(ELEC)=-27920.778 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=81.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22044.710 grad(E)=0.750 E(BOND)=705.499 E(ANGL)=244.114 | | E(DIHE)=2810.416 E(IMPR)=59.173 E(VDW )=1972.366 E(ELEC)=-27923.104 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=81.621 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-22044.728 grad(E)=0.643 E(BOND)=705.452 E(ANGL)=244.117 | | E(DIHE)=2810.413 E(IMPR)=59.077 E(VDW )=1972.164 E(ELEC)=-27922.788 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=81.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22045.503 grad(E)=0.545 E(BOND)=705.756 E(ANGL)=244.167 | | E(DIHE)=2810.436 E(IMPR)=59.023 E(VDW )=1973.405 E(ELEC)=-27925.021 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=81.545 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22045.505 grad(E)=0.577 E(BOND)=705.785 E(ANGL)=244.177 | | E(DIHE)=2810.438 E(IMPR)=59.045 E(VDW )=1973.481 E(ELEC)=-27925.157 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=81.540 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.210 grad(E)=0.535 E(BOND)=705.932 E(ANGL)=244.225 | | E(DIHE)=2810.432 E(IMPR)=58.957 E(VDW )=1974.542 E(ELEC)=-27926.941 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=81.455 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22046.221 grad(E)=0.605 E(BOND)=705.972 E(ANGL)=244.244 | | E(DIHE)=2810.432 E(IMPR)=58.998 E(VDW )=1974.694 E(ELEC)=-27927.193 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=81.443 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.960 grad(E)=0.521 E(BOND)=705.949 E(ANGL)=244.182 | | E(DIHE)=2810.438 E(IMPR)=58.792 E(VDW )=1975.856 E(ELEC)=-27928.743 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=81.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22046.960 grad(E)=0.538 E(BOND)=705.954 E(ANGL)=244.184 | | E(DIHE)=2810.438 E(IMPR)=58.799 E(VDW )=1975.895 E(ELEC)=-27928.794 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=81.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22047.752 grad(E)=0.375 E(BOND)=705.771 E(ANGL)=244.048 | | E(DIHE)=2810.376 E(IMPR)=58.595 E(VDW )=1976.796 E(ELEC)=-27929.889 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=81.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22047.862 grad(E)=0.499 E(BOND)=705.764 E(ANGL)=244.038 | | E(DIHE)=2810.347 E(IMPR)=58.628 E(VDW )=1977.286 E(ELEC)=-27930.471 | | E(HARM)=0.000 E(CDIH)=5.188 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22048.644 grad(E)=0.608 E(BOND)=705.766 E(ANGL)=243.992 | | E(DIHE)=2810.177 E(IMPR)=58.735 E(VDW )=1978.480 E(ELEC)=-27932.398 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=81.396 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22048.644 grad(E)=0.613 E(BOND)=705.767 E(ANGL)=243.993 | | E(DIHE)=2810.175 E(IMPR)=58.738 E(VDW )=1978.489 E(ELEC)=-27932.412 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=81.397 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22048.958 grad(E)=0.911 E(BOND)=705.880 E(ANGL)=244.005 | | E(DIHE)=2810.066 E(IMPR)=59.174 E(VDW )=1979.740 E(ELEC)=-27934.524 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=81.451 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-22049.133 grad(E)=0.523 E(BOND)=705.796 E(ANGL)=243.972 | | E(DIHE)=2810.106 E(IMPR)=58.796 E(VDW )=1979.269 E(ELEC)=-27933.736 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=81.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-22049.691 grad(E)=0.368 E(BOND)=705.710 E(ANGL)=243.933 | | E(DIHE)=2810.100 E(IMPR)=58.752 E(VDW )=1979.852 E(ELEC)=-27934.736 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=81.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-22049.949 grad(E)=0.504 E(BOND)=705.767 E(ANGL)=243.983 | | E(DIHE)=2810.096 E(IMPR)=58.858 E(VDW )=1980.610 E(ELEC)=-27936.013 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=81.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-22050.274 grad(E)=0.987 E(BOND)=705.811 E(ANGL)=243.856 | | E(DIHE)=2810.097 E(IMPR)=59.268 E(VDW )=1981.834 E(ELEC)=-27937.803 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=81.467 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22050.430 grad(E)=0.602 E(BOND)=705.752 E(ANGL)=243.875 | | E(DIHE)=2810.095 E(IMPR)=58.925 E(VDW )=1981.387 E(ELEC)=-27937.156 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=81.468 | | 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= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-22051.072 grad(E)=0.379 E(BOND)=705.806 E(ANGL)=243.699 | | E(DIHE)=2810.117 E(IMPR)=58.767 E(VDW )=1982.183 E(ELEC)=-27938.247 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=81.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22051.153 grad(E)=0.480 E(BOND)=705.904 E(ANGL)=243.660 | | E(DIHE)=2810.130 E(IMPR)=58.793 E(VDW )=1982.587 E(ELEC)=-27938.789 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=81.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22051.809 grad(E)=0.354 E(BOND)=706.003 E(ANGL)=243.627 | | E(DIHE)=2810.132 E(IMPR)=58.589 E(VDW )=1983.416 E(ELEC)=-27940.102 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=81.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-22051.955 grad(E)=0.504 E(BOND)=706.185 E(ANGL)=243.674 | | E(DIHE)=2810.139 E(IMPR)=58.575 E(VDW )=1984.040 E(ELEC)=-27941.073 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=81.339 | | 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-22052.452 grad(E)=0.783 E(BOND)=706.686 E(ANGL)=244.125 | | E(DIHE)=2809.881 E(IMPR)=58.596 E(VDW )=1985.521 E(ELEC)=-27943.710 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=81.266 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-22052.536 grad(E)=0.552 E(BOND)=706.498 E(ANGL)=243.970 | | E(DIHE)=2809.950 E(IMPR)=58.461 E(VDW )=1985.110 E(ELEC)=-27942.987 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=81.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.007 grad(E)=0.638 E(BOND)=706.901 E(ANGL)=244.170 | | E(DIHE)=2809.768 E(IMPR)=58.543 E(VDW )=1986.085 E(ELEC)=-27944.873 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=81.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-22053.024 grad(E)=0.529 E(BOND)=706.820 E(ANGL)=244.127 | | E(DIHE)=2809.796 E(IMPR)=58.469 E(VDW )=1985.929 E(ELEC)=-27944.575 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=81.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.618 grad(E)=0.380 E(BOND)=706.947 E(ANGL)=244.007 | | E(DIHE)=2809.730 E(IMPR)=58.424 E(VDW )=1986.584 E(ELEC)=-27945.676 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=81.215 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22053.695 grad(E)=0.504 E(BOND)=707.079 E(ANGL)=243.986 | | E(DIHE)=2809.699 E(IMPR)=58.508 E(VDW )=1986.923 E(ELEC)=-27946.236 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=81.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-22054.171 grad(E)=0.674 E(BOND)=706.939 E(ANGL)=243.744 | | E(DIHE)=2809.537 E(IMPR)=58.750 E(VDW )=1987.763 E(ELEC)=-27947.243 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=81.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22054.195 grad(E)=0.545 E(BOND)=706.943 E(ANGL)=243.774 | | E(DIHE)=2809.566 E(IMPR)=58.635 E(VDW )=1987.609 E(ELEC)=-27947.062 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=81.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22054.778 grad(E)=0.406 E(BOND)=706.761 E(ANGL)=243.731 | | E(DIHE)=2809.398 E(IMPR)=58.560 E(VDW )=1988.271 E(ELEC)=-27947.847 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=81.163 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22054.794 grad(E)=0.474 E(BOND)=706.754 E(ANGL)=243.739 | | E(DIHE)=2809.366 E(IMPR)=58.593 E(VDW )=1988.402 E(ELEC)=-27948.000 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=81.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22055.316 grad(E)=0.439 E(BOND)=706.624 E(ANGL)=243.862 | | E(DIHE)=2809.349 E(IMPR)=58.565 E(VDW )=1988.934 E(ELEC)=-27948.948 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=81.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22055.330 grad(E)=0.516 E(BOND)=706.619 E(ANGL)=243.900 | | E(DIHE)=2809.347 E(IMPR)=58.609 E(VDW )=1989.040 E(ELEC)=-27949.134 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=81.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22055.849 grad(E)=0.456 E(BOND)=706.603 E(ANGL)=244.181 | | E(DIHE)=2809.400 E(IMPR)=58.544 E(VDW )=1989.597 E(ELEC)=-27950.460 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=81.237 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22055.850 grad(E)=0.442 E(BOND)=706.599 E(ANGL)=244.170 | | E(DIHE)=2809.398 E(IMPR)=58.538 E(VDW )=1989.580 E(ELEC)=-27950.420 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=81.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22056.354 grad(E)=0.366 E(BOND)=706.388 E(ANGL)=244.282 | | E(DIHE)=2809.362 E(IMPR)=58.481 E(VDW )=1989.897 E(ELEC)=-27951.144 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=81.271 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-22056.415 grad(E)=0.500 E(BOND)=706.338 E(ANGL)=244.371 | | E(DIHE)=2809.345 E(IMPR)=58.542 E(VDW )=1990.056 E(ELEC)=-27951.497 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=81.288 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22056.696 grad(E)=0.757 E(BOND)=706.110 E(ANGL)=244.446 | | E(DIHE)=2809.256 E(IMPR)=58.767 E(VDW )=1990.463 E(ELEC)=-27952.304 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=81.336 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22056.791 grad(E)=0.477 E(BOND)=706.154 E(ANGL)=244.400 | | E(DIHE)=2809.285 E(IMPR)=58.564 E(VDW )=1990.325 E(ELEC)=-27952.036 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=81.320 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22057.240 grad(E)=0.328 E(BOND)=706.062 E(ANGL)=244.372 | | E(DIHE)=2809.222 E(IMPR)=58.569 E(VDW )=1990.555 E(ELEC)=-27952.553 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=81.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-22057.286 grad(E)=0.423 E(BOND)=706.063 E(ANGL)=244.385 | | E(DIHE)=2809.196 E(IMPR)=58.650 E(VDW )=1990.659 E(ELEC)=-27952.779 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=81.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22057.724 grad(E)=0.449 E(BOND)=706.218 E(ANGL)=244.449 | | E(DIHE)=2809.152 E(IMPR)=58.675 E(VDW )=1990.905 E(ELEC)=-27953.638 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=81.380 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22057.731 grad(E)=0.511 E(BOND)=706.254 E(ANGL)=244.467 | | E(DIHE)=2809.146 E(IMPR)=58.711 E(VDW )=1990.942 E(ELEC)=-27953.763 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=81.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22058.126 grad(E)=0.478 E(BOND)=706.577 E(ANGL)=244.589 | | E(DIHE)=2809.095 E(IMPR)=58.674 E(VDW )=1991.184 E(ELEC)=-27954.759 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=81.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22058.131 grad(E)=0.427 E(BOND)=706.536 E(ANGL)=244.571 | | E(DIHE)=2809.100 E(IMPR)=58.649 E(VDW )=1991.159 E(ELEC)=-27954.658 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=81.409 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22058.555 grad(E)=0.293 E(BOND)=706.701 E(ANGL)=244.503 | | E(DIHE)=2809.056 E(IMPR)=58.516 E(VDW )=1991.264 E(ELEC)=-27955.147 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=81.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-22058.701 grad(E)=0.400 E(BOND)=706.972 E(ANGL)=244.494 | | E(DIHE)=2809.014 E(IMPR)=58.482 E(VDW )=1991.377 E(ELEC)=-27955.643 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=81.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22059.248 grad(E)=0.384 E(BOND)=707.233 E(ANGL)=243.944 | | E(DIHE)=2809.193 E(IMPR)=58.344 E(VDW )=1991.444 E(ELEC)=-27955.939 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=81.391 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22059.254 grad(E)=0.426 E(BOND)=707.283 E(ANGL)=243.892 | | E(DIHE)=2809.215 E(IMPR)=58.349 E(VDW )=1991.453 E(ELEC)=-27955.973 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=81.388 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-22059.535 grad(E)=0.792 E(BOND)=707.556 E(ANGL)=243.715 | | E(DIHE)=2809.184 E(IMPR)=58.469 E(VDW )=1991.493 E(ELEC)=-27956.404 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=81.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22059.625 grad(E)=0.512 E(BOND)=707.430 E(ANGL)=243.752 | | E(DIHE)=2809.193 E(IMPR)=58.311 E(VDW )=1991.477 E(ELEC)=-27956.263 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=81.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22060.042 grad(E)=0.361 E(BOND)=707.508 E(ANGL)=243.817 | | E(DIHE)=2809.145 E(IMPR)=58.142 E(VDW )=1991.486 E(ELEC)=-27956.600 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=81.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22060.048 grad(E)=0.403 E(BOND)=707.531 E(ANGL)=243.834 | | E(DIHE)=2809.139 E(IMPR)=58.146 E(VDW )=1991.489 E(ELEC)=-27956.647 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=81.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22060.410 grad(E)=0.309 E(BOND)=707.438 E(ANGL)=243.891 | | E(DIHE)=2809.214 E(IMPR)=58.041 E(VDW )=1991.460 E(ELEC)=-27956.966 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=81.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22060.468 grad(E)=0.428 E(BOND)=707.425 E(ANGL)=243.949 | | E(DIHE)=2809.261 E(IMPR)=58.061 E(VDW )=1991.447 E(ELEC)=-27957.152 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=81.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22060.802 grad(E)=0.504 E(BOND)=707.222 E(ANGL)=244.071 | | E(DIHE)=2809.308 E(IMPR)=58.127 E(VDW )=1991.354 E(ELEC)=-27957.468 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=81.420 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-22060.816 grad(E)=0.413 E(BOND)=707.241 E(ANGL)=244.041 | | E(DIHE)=2809.299 E(IMPR)=58.072 E(VDW )=1991.368 E(ELEC)=-27957.415 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=81.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.194 grad(E)=0.355 E(BOND)=706.921 E(ANGL)=244.073 | | E(DIHE)=2809.214 E(IMPR)=58.115 E(VDW )=1991.239 E(ELEC)=-27957.299 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=81.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22061.207 grad(E)=0.422 E(BOND)=706.869 E(ANGL)=244.092 | | E(DIHE)=2809.197 E(IMPR)=58.162 E(VDW )=1991.212 E(ELEC)=-27957.273 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=81.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.594 grad(E)=0.438 E(BOND)=706.606 E(ANGL)=244.052 | | E(DIHE)=2809.123 E(IMPR)=58.166 E(VDW )=1991.028 E(ELEC)=-27957.069 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22061.594 grad(E)=0.435 E(BOND)=706.607 E(ANGL)=244.052 | | E(DIHE)=2809.123 E(IMPR)=58.164 E(VDW )=1991.029 E(ELEC)=-27957.070 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | 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 | ------------------------------------------------------------------------------- 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= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.942 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.232 E(NOE)= 2.681 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.226 E(NOE)= 2.553 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.881 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.132 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.571 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.221 E(NOE)= 2.446 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.926 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.212 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.992 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.132 E(NOE)= 0.868 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.942 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.232 E(NOE)= 2.681 ========== 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)= 1.189 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.676 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.226 E(NOE)= 2.553 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.881 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.237 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.589 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 119 ========== set-i-atoms 64 ALA HA set-j-atoms 67 LEU HN R= 3.791 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.668 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.684 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.565 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.207 E(NOE)= 2.132 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.685 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.336 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.166 E(NOE)= 1.376 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.145 E(NOE)= 1.051 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.932 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.162 E(NOE)= 1.306 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.709 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 463 ========== set-i-atoms 17 GLN HA set-j-atoms 64 ALA HB1 64 ALA HB2 64 ALA HB3 R= 4.144 NOE= 0.00 (- 0.00/+ 4.02) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 557 ========== set-i-atoms 89 ILE HD11 89 ILE HD12 89 ILE HD13 set-j-atoms 96 MET HB1 R= 5.394 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.486 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.549 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.465 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.165 E(NOE)= 1.355 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.517 ========== spectrum 1 restraint 709 ========== set-i-atoms 70 VAL HN set-j-atoms 70 VAL HB R= 3.003 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.743 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.645 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.165 E(NOE)= 1.362 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.368 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.158 E(NOE)= 1.241 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.431 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.191 E(NOE)= 1.815 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.810 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.160 E(NOE)= 1.284 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.192 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.152 E(NOE)= 1.151 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.571 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.221 E(NOE)= 2.446 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.695 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.777 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.677 E(NOE)= 22.947 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.241 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.141 E(NOE)= 0.999 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.333020E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.673 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.672548 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.404 1.458 -0.054 0.742 250.000 ( 17 C | 18 N ) 1.269 1.329 -0.060 0.896 250.000 ( 39 C | 40 N ) 1.276 1.329 -0.053 0.692 250.000 ( 95 C | 96 N ) 1.274 1.329 -0.055 0.756 250.000 ( 105 C | 106 N ) 1.271 1.329 -0.058 0.850 250.000 ( 111 N | 111 CA ) 1.406 1.458 -0.052 0.673 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189268E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 18 CA | 18 CB | 18 HB ) 102.662 108.278 -5.616 0.480 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.749 109.283 -5.534 0.467 50.000 ( 31 HN | 31 N | 31 CA ) 113.612 119.237 -5.625 0.482 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.262 109.283 -6.022 0.552 50.000 ( 38 HN | 38 N | 38 CA ) 113.356 119.237 -5.880 0.527 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.863 108.724 -6.860 0.717 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.518 108.724 5.794 0.511 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.045 108.693 5.352 0.436 50.000 ( 40 N | 40 CA | 40 C ) 106.133 111.140 -5.007 1.909 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 102.894 109.500 -6.606 0.665 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.882 120.002 -5.119 0.399 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.648 108.128 5.520 0.464 50.000 ( 74 HN | 74 N | 74 CA ) 114.051 119.237 -5.185 0.410 50.000 ( 80 HN | 80 N | 80 CA ) 113.759 119.237 -5.477 0.457 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 115.496 109.469 6.027 0.553 50.000 ( 100 N | 100 CA | 100 HA ) 102.164 108.051 -5.886 0.528 50.000 ( 111 N | 111 CA | 111 C ) 106.053 111.140 -5.087 1.970 250.000 ( 121 CA | 121 CB | 121 HB1 ) 102.106 109.283 -7.178 0.785 50.000 ( 123 HN | 123 N | 123 CA ) 113.025 119.237 -6.211 0.588 50.000 ( 123 CB | 123 CG | 123 HG ) 101.562 109.249 -7.687 0.900 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.056 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05609 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -173.272 180.000 -6.728 1.379 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 172.427 180.000 7.573 1.747 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.906 180.000 5.094 0.790 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -173.817 180.000 -6.183 1.164 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.221 180.000 -5.779 1.017 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.370 180.000 5.630 0.965 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.729 180.000 -5.271 0.846 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.021 180.000 -7.979 1.940 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -172.500 180.000 -7.500 1.713 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) 172.934 180.000 7.066 1.521 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.742 180.000 6.258 1.193 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.760 180.000 6.240 1.186 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.859 180.000 5.141 0.805 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.938 180.000 -6.062 1.119 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.748 180.000 8.252 2.074 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -171.504 180.000 -8.496 2.199 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.192 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19233 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 SELRPN: 3990 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5950 SELRPN: 1960 atoms have been selected out of 5950 SELRPN: 1960 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 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 5950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11970 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22231.297 grad(E)=2.490 E(BOND)=706.607 E(ANGL)=130.279 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1991.029 E(ELEC)=-27957.070 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.3800 ----------------------- | Etotal =-551.746 grad(E)=98.325 E(BOND)=9964.988 E(ANGL)=12455.004 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=2498.257 E(ELEC)=-28367.853 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-22231.411 grad(E)=2.494 E(BOND)=707.250 E(ANGL)=130.682 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1990.895 E(ELEC)=-27958.096 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22231.602 grad(E)=2.491 E(BOND)=707.329 E(ANGL)=130.493 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1990.699 E(ELEC)=-27957.981 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-22231.753 grad(E)=2.500 E(BOND)=707.614 E(ANGL)=130.196 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1990.329 E(ELEC)=-27957.750 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22232.324 grad(E)=2.493 E(BOND)=707.730 E(ANGL)=130.133 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1989.755 E(ELEC)=-27957.800 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-22232.801 grad(E)=2.493 E(BOND)=708.381 E(ANGL)=130.085 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1988.746 E(ELEC)=-27957.871 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-22232.656 grad(E)=2.548 E(BOND)=707.732 E(ANGL)=132.151 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1987.691 E(ELEC)=-27958.088 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-22233.005 grad(E)=2.497 E(BOND)=707.991 E(ANGL)=130.832 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1988.277 E(ELEC)=-27957.964 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22233.216 grad(E)=2.490 E(BOND)=706.115 E(ANGL)=130.338 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1987.655 E(ELEC)=-27955.182 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22233.216 grad(E)=2.491 E(BOND)=706.059 E(ANGL)=130.325 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1987.636 E(ELEC)=-27955.095 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-22233.358 grad(E)=2.490 E(BOND)=705.969 E(ANGL)=130.311 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1987.332 E(ELEC)=-27954.828 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-22234.052 grad(E)=2.503 E(BOND)=705.507 E(ANGL)=130.261 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1984.710 E(ELEC)=-27952.388 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0009 ----------------------- | Etotal =-22234.135 grad(E)=2.548 E(BOND)=707.569 E(ANGL)=131.598 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1981.985 E(ELEC)=-27953.144 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0004 ----------------------- | Etotal =-22234.446 grad(E)=2.499 E(BOND)=706.488 E(ANGL)=130.771 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1983.236 E(ELEC)=-27952.799 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-22234.667 grad(E)=2.491 E(BOND)=706.819 E(ANGL)=130.249 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1982.092 E(ELEC)=-27951.685 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22234.672 grad(E)=2.490 E(BOND)=706.757 E(ANGL)=130.305 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1982.236 E(ELEC)=-27951.828 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-22234.752 grad(E)=2.490 E(BOND)=706.804 E(ANGL)=130.271 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1982.043 E(ELEC)=-27951.728 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0032 ----------------------- | Etotal =-22235.028 grad(E)=2.507 E(BOND)=707.320 E(ANGL)=130.132 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1980.647 E(ELEC)=-27950.985 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-22235.457 grad(E)=2.497 E(BOND)=708.322 E(ANGL)=130.391 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1979.100 E(ELEC)=-27951.129 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22235.476 grad(E)=2.501 E(BOND)=708.618 E(ANGL)=130.507 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1978.705 E(ELEC)=-27951.164 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22235.877 grad(E)=2.492 E(BOND)=707.827 E(ANGL)=130.215 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1977.390 E(ELEC)=-27949.166 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-22235.930 grad(E)=2.494 E(BOND)=707.532 E(ANGL)=130.082 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1976.724 E(ELEC)=-27948.125 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-22236.063 grad(E)=2.497 E(BOND)=706.450 E(ANGL)=130.367 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1975.853 E(ELEC)=-27946.591 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-22236.080 grad(E)=2.493 E(BOND)=706.696 E(ANGL)=130.274 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1976.072 E(ELEC)=-27946.979 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22236.214 grad(E)=2.493 E(BOND)=706.094 E(ANGL)=130.614 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1975.465 E(ELEC)=-27946.245 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22236.214 grad(E)=2.493 E(BOND)=706.086 E(ANGL)=130.620 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1975.456 E(ELEC)=-27946.234 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-22236.405 grad(E)=2.491 E(BOND)=705.403 E(ANGL)=130.405 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1974.804 E(ELEC)=-27944.875 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-22236.447 grad(E)=2.495 E(BOND)=704.963 E(ANGL)=130.271 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1974.326 E(ELEC)=-27943.865 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-22236.818 grad(E)=2.493 E(BOND)=705.029 E(ANGL)=130.276 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1973.387 E(ELEC)=-27943.369 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-22237.018 grad(E)=2.504 E(BOND)=705.312 E(ANGL)=130.376 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1972.073 E(ELEC)=-27942.636 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0008 ----------------------- | Etotal =-22236.644 grad(E)=2.554 E(BOND)=707.064 E(ANGL)=130.922 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1969.904 E(ELEC)=-27942.393 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22237.233 grad(E)=2.491 E(BOND)=705.875 E(ANGL)=130.346 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1971.236 E(ELEC)=-27942.548 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22237.305 grad(E)=2.490 E(BOND)=706.022 E(ANGL)=130.281 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1971.011 E(ELEC)=-27942.477 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-22237.389 grad(E)=2.492 E(BOND)=706.533 E(ANGL)=130.106 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1970.390 E(ELEC)=-27942.276 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0009 ----------------------- | Etotal =-22237.602 grad(E)=2.496 E(BOND)=707.116 E(ANGL)=130.499 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1969.719 E(ELEC)=-27942.795 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-22237.635 grad(E)=2.506 E(BOND)=707.471 E(ANGL)=130.784 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1969.341 E(ELEC)=-27943.090 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22238.017 grad(E)=2.494 E(BOND)=707.179 E(ANGL)=130.574 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1968.321 E(ELEC)=-27941.949 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-22238.188 grad(E)=2.492 E(BOND)=706.973 E(ANGL)=130.385 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1967.090 E(ELEC)=-27940.494 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-22238.322 grad(E)=2.492 E(BOND)=705.810 E(ANGL)=129.831 | | E(DIHE)=2809.123 E(IMPR)=2.235 E(VDW )=1966.526 E(ELEC)=-27938.347 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | 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 | ------------------------------------------------------------------------------- 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 5950 X-PLOR> vector do (refx=x) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 810781 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 =-24485.620 grad(E)=2.310 E(BOND)=705.810 E(ANGL)=129.831 | | E(DIHE)=561.825 E(IMPR)=2.235 E(VDW )=1966.526 E(ELEC)=-27938.347 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=81.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24494.760 grad(E)=1.955 E(BOND)=702.198 E(ANGL)=130.517 | | E(DIHE)=562.040 E(IMPR)=2.331 E(VDW )=1965.022 E(ELEC)=-27942.220 | | E(HARM)=0.010 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=81.244 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24514.893 grad(E)=2.318 E(BOND)=699.280 E(ANGL)=139.531 | | E(DIHE)=563.233 E(IMPR)=2.961 E(VDW )=1958.113 E(ELEC)=-27960.890 | | E(HARM)=0.337 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=80.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24544.163 grad(E)=1.846 E(BOND)=690.497 E(ANGL)=154.562 | | E(DIHE)=563.416 E(IMPR)=4.728 E(VDW )=1949.578 E(ELEC)=-27985.992 | | E(HARM)=1.487 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=74.491 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24544.164 grad(E)=1.858 E(BOND)=690.565 E(ANGL)=154.685 | | E(DIHE)=563.417 E(IMPR)=4.741 E(VDW )=1949.532 E(ELEC)=-27986.138 | | E(HARM)=1.496 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=74.458 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24569.894 grad(E)=1.515 E(BOND)=687.662 E(ANGL)=161.413 | | E(DIHE)=564.254 E(IMPR)=7.037 E(VDW )=1939.287 E(ELEC)=-28004.841 | | E(HARM)=2.889 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=69.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24574.420 grad(E)=2.143 E(BOND)=692.126 E(ANGL)=168.675 | | E(DIHE)=564.881 E(IMPR)=8.911 E(VDW )=1933.401 E(ELEC)=-28016.764 | | E(HARM)=4.175 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=67.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24586.259 grad(E)=2.565 E(BOND)=699.739 E(ANGL)=181.387 | | E(DIHE)=565.925 E(IMPR)=15.149 E(VDW )=1916.877 E(ELEC)=-28040.863 | | E(HARM)=8.734 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=62.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24593.432 grad(E)=1.434 E(BOND)=688.935 E(ANGL)=174.733 | | E(DIHE)=565.485 E(IMPR)=12.531 E(VDW )=1922.684 E(ELEC)=-28031.773 | | E(HARM)=6.729 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=64.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24605.664 grad(E)=1.070 E(BOND)=687.952 E(ANGL)=173.263 | | E(DIHE)=565.518 E(IMPR)=14.118 E(VDW )=1919.758 E(ELEC)=-28038.973 | | E(HARM)=7.792 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=62.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-24608.478 grad(E)=1.506 E(BOND)=691.268 E(ANGL)=173.480 | | E(DIHE)=565.563 E(IMPR)=15.433 E(VDW )=1917.712 E(ELEC)=-28044.432 | | E(HARM)=8.741 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=61.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24617.770 grad(E)=1.797 E(BOND)=693.297 E(ANGL)=173.247 | | E(DIHE)=566.152 E(IMPR)=18.718 E(VDW )=1914.888 E(ELEC)=-28058.246 | | E(HARM)=11.273 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=60.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24619.327 grad(E)=1.246 E(BOND)=690.073 E(ANGL)=172.385 | | E(DIHE)=565.978 E(IMPR)=17.759 E(VDW )=1915.567 E(ELEC)=-28054.431 | | E(HARM)=10.491 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=60.591 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24629.345 grad(E)=1.023 E(BOND)=687.489 E(ANGL)=173.070 | | E(DIHE)=565.878 E(IMPR)=19.326 E(VDW )=1915.344 E(ELEC)=-28064.331 | | E(HARM)=11.921 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=60.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24630.755 grad(E)=1.358 E(BOND)=688.320 E(ANGL)=174.348 | | E(DIHE)=565.838 E(IMPR)=20.209 E(VDW )=1915.357 E(ELEC)=-28069.577 | | E(HARM)=12.782 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=60.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24639.146 grad(E)=1.530 E(BOND)=686.743 E(ANGL)=175.054 | | E(DIHE)=565.760 E(IMPR)=22.538 E(VDW )=1916.082 E(ELEC)=-28083.855 | | E(HARM)=15.494 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=60.668 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24639.781 grad(E)=1.181 E(BOND)=685.448 E(ANGL)=174.463 | | E(DIHE)=565.769 E(IMPR)=22.026 E(VDW )=1915.864 E(ELEC)=-28080.865 | | E(HARM)=14.872 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=60.539 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-24648.162 grad(E)=1.014 E(BOND)=684.110 E(ANGL)=173.780 | | E(DIHE)=565.988 E(IMPR)=23.292 E(VDW )=1915.647 E(ELEC)=-28089.984 | | E(HARM)=16.675 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=60.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24648.720 grad(E)=1.271 E(BOND)=684.946 E(ANGL)=174.017 | | E(DIHE)=566.066 E(IMPR)=23.736 E(VDW )=1915.637 E(ELEC)=-28092.996 | | E(HARM)=17.329 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=60.597 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24655.644 grad(E)=1.333 E(BOND)=686.982 E(ANGL)=175.884 | | E(DIHE)=566.122 E(IMPR)=25.612 E(VDW )=1913.819 E(ELEC)=-28106.307 | | E(HARM)=20.224 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=59.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24655.983 grad(E)=1.077 E(BOND)=685.531 E(ANGL)=175.262 | | E(DIHE)=566.108 E(IMPR)=25.260 E(VDW )=1914.110 E(ELEC)=-28103.918 | | E(HARM)=19.667 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=60.024 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24662.929 grad(E)=0.894 E(BOND)=683.754 E(ANGL)=176.679 | | E(DIHE)=566.294 E(IMPR)=26.289 E(VDW )=1911.436 E(ELEC)=-28110.898 | | E(HARM)=21.545 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=59.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24663.706 grad(E)=1.216 E(BOND)=684.391 E(ANGL)=177.879 | | E(DIHE)=566.388 E(IMPR)=26.796 E(VDW )=1910.252 E(ELEC)=-28114.161 | | E(HARM)=22.494 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=59.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24670.636 grad(E)=1.135 E(BOND)=683.557 E(ANGL)=182.103 | | E(DIHE)=566.864 E(IMPR)=28.194 E(VDW )=1905.447 E(ELEC)=-28123.644 | | E(HARM)=25.649 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=59.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24670.686 grad(E)=1.052 E(BOND)=683.258 E(ANGL)=181.657 | | E(DIHE)=566.825 E(IMPR)=28.080 E(VDW )=1905.802 E(ELEC)=-28122.909 | | E(HARM)=25.388 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=59.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-24677.112 grad(E)=0.806 E(BOND)=682.040 E(ANGL)=184.218 | | E(DIHE)=567.081 E(IMPR)=28.981 E(VDW )=1902.526 E(ELEC)=-28129.780 | | E(HARM)=27.599 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=58.863 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-24677.408 grad(E)=0.979 E(BOND)=682.655 E(ANGL)=185.187 | | E(DIHE)=567.152 E(IMPR)=29.233 E(VDW )=1901.699 E(ELEC)=-28131.602 | | E(HARM)=28.225 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=58.732 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-24682.423 grad(E)=1.039 E(BOND)=680.827 E(ANGL)=188.474 | | E(DIHE)=567.762 E(IMPR)=30.312 E(VDW )=1898.667 E(ELEC)=-28139.482 | | E(HARM)=30.991 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=58.607 | | 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= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24682.543 grad(E)=0.888 E(BOND)=680.573 E(ANGL)=187.887 | | E(DIHE)=567.680 E(IMPR)=30.164 E(VDW )=1899.049 E(ELEC)=-28138.445 | | E(HARM)=30.608 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=58.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24686.704 grad(E)=0.816 E(BOND)=679.732 E(ANGL)=190.128 | | E(DIHE)=568.076 E(IMPR)=30.976 E(VDW )=1897.557 E(ELEC)=-28145.533 | | E(HARM)=32.653 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=58.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24686.704 grad(E)=0.814 E(BOND)=679.727 E(ANGL)=190.120 | | E(DIHE)=568.075 E(IMPR)=30.974 E(VDW )=1897.561 E(ELEC)=-28145.513 | | E(HARM)=32.647 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=58.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24690.572 grad(E)=0.745 E(BOND)=679.911 E(ANGL)=190.986 | | E(DIHE)=568.337 E(IMPR)=31.622 E(VDW )=1896.963 E(ELEC)=-28152.459 | | E(HARM)=34.323 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=58.062 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24690.608 grad(E)=0.820 E(BOND)=680.153 E(ANGL)=191.159 | | E(DIHE)=568.366 E(IMPR)=31.694 E(VDW )=1896.907 E(ELEC)=-28153.197 | | E(HARM)=34.510 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=58.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24694.324 grad(E)=0.795 E(BOND)=680.311 E(ANGL)=192.467 | | E(DIHE)=568.842 E(IMPR)=32.266 E(VDW )=1896.671 E(ELEC)=-28160.594 | | E(HARM)=36.445 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=57.698 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24694.330 grad(E)=0.764 E(BOND)=680.206 E(ANGL)=192.386 | | E(DIHE)=568.823 E(IMPR)=32.243 E(VDW )=1896.676 E(ELEC)=-28160.308 | | E(HARM)=36.367 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=57.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24698.171 grad(E)=0.625 E(BOND)=679.600 E(ANGL)=194.268 | | E(DIHE)=569.055 E(IMPR)=32.858 E(VDW )=1896.489 E(ELEC)=-28167.049 | | E(HARM)=38.100 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=57.170 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24698.354 grad(E)=0.762 E(BOND)=679.963 E(ANGL)=194.980 | | E(DIHE)=569.121 E(IMPR)=33.037 E(VDW )=1896.463 E(ELEC)=-28168.884 | | E(HARM)=38.601 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=57.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-24700.807 grad(E)=1.024 E(BOND)=680.015 E(ANGL)=197.640 | | E(DIHE)=569.477 E(IMPR)=34.050 E(VDW )=1895.719 E(ELEC)=-28176.670 | | E(HARM)=41.051 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=56.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24701.246 grad(E)=0.712 E(BOND)=679.265 E(ANGL)=196.688 | | E(DIHE)=569.374 E(IMPR)=33.754 E(VDW )=1895.901 E(ELEC)=-28174.486 | | E(HARM)=40.334 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=56.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24704.206 grad(E)=0.613 E(BOND)=678.212 E(ANGL)=197.368 | | E(DIHE)=569.726 E(IMPR)=34.433 E(VDW )=1894.962 E(ELEC)=-28178.153 | | E(HARM)=41.895 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=56.059 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24746.101 grad(E)=0.645 E(BOND)=678.212 E(ANGL)=197.368 | | E(DIHE)=569.726 E(IMPR)=34.433 E(VDW )=1894.962 E(ELEC)=-28178.153 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=56.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-24738.986 grad(E)=2.409 E(BOND)=686.524 E(ANGL)=197.144 | | E(DIHE)=569.571 E(IMPR)=35.284 E(VDW )=1892.928 E(ELEC)=-28180.134 | | E(HARM)=0.096 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=56.533 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24747.558 grad(E)=0.538 E(BOND)=677.949 E(ANGL)=196.887 | | E(DIHE)=569.676 E(IMPR)=34.674 E(VDW )=1894.353 E(ELEC)=-28178.730 | | E(HARM)=0.008 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=56.190 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24749.081 grad(E)=0.400 E(BOND)=677.984 E(ANGL)=196.772 | | E(DIHE)=569.715 E(IMPR)=35.036 E(VDW )=1893.605 E(ELEC)=-28179.831 | | E(HARM)=0.030 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=56.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24749.602 grad(E)=0.559 E(BOND)=678.527 E(ANGL)=196.907 | | E(DIHE)=569.755 E(IMPR)=35.405 E(VDW )=1892.879 E(ELEC)=-28180.925 | | E(HARM)=0.070 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=56.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24751.856 grad(E)=0.568 E(BOND)=678.812 E(ANGL)=197.724 | | E(DIHE)=569.855 E(IMPR)=36.485 E(VDW )=1891.352 E(ELEC)=-28184.245 | | E(HARM)=0.215 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=56.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24751.880 grad(E)=0.631 E(BOND)=678.987 E(ANGL)=197.870 | | E(DIHE)=569.867 E(IMPR)=36.610 E(VDW )=1891.184 E(ELEC)=-28184.623 | | E(HARM)=0.238 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=56.463 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24754.751 grad(E)=0.500 E(BOND)=678.112 E(ANGL)=200.936 | | E(DIHE)=569.964 E(IMPR)=38.030 E(VDW )=1889.227 E(ELEC)=-28189.745 | | E(HARM)=0.545 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=56.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24754.983 grad(E)=0.644 E(BOND)=678.247 E(ANGL)=202.324 | | E(DIHE)=570.004 E(IMPR)=38.583 E(VDW )=1888.524 E(ELEC)=-28191.680 | | E(HARM)=0.704 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=56.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24757.509 grad(E)=0.817 E(BOND)=677.523 E(ANGL)=207.476 | | E(DIHE)=570.245 E(IMPR)=40.635 E(VDW )=1886.424 E(ELEC)=-28199.738 | | E(HARM)=1.464 E(CDIH)=1.579 E(NCS )=0.000 E(NOE )=56.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24757.602 grad(E)=0.682 E(BOND)=677.321 E(ANGL)=206.569 | | E(DIHE)=570.205 E(IMPR)=40.303 E(VDW )=1886.740 E(ELEC)=-28198.461 | | E(HARM)=1.321 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=56.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24760.572 grad(E)=0.562 E(BOND)=677.680 E(ANGL)=209.575 | | E(DIHE)=570.405 E(IMPR)=41.994 E(VDW )=1885.445 E(ELEC)=-28205.500 | | E(HARM)=2.158 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=56.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24760.633 grad(E)=0.641 E(BOND)=677.967 E(ANGL)=210.165 | | E(DIHE)=570.439 E(IMPR)=42.280 E(VDW )=1885.246 E(ELEC)=-28206.662 | | E(HARM)=2.321 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=56.317 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24763.614 grad(E)=0.635 E(BOND)=678.320 E(ANGL)=211.777 | | E(DIHE)=570.753 E(IMPR)=43.797 E(VDW )=1884.292 E(ELEC)=-28213.297 | | E(HARM)=3.452 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=56.050 | | 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= 0.0001 ----------------------- | Etotal =-24763.647 grad(E)=0.703 E(BOND)=678.554 E(ANGL)=212.031 | | E(DIHE)=570.791 E(IMPR)=43.977 E(VDW )=1884.191 E(ELEC)=-28214.070 | | E(HARM)=3.602 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=56.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24766.470 grad(E)=0.711 E(BOND)=678.904 E(ANGL)=213.488 | | E(DIHE)=571.105 E(IMPR)=45.440 E(VDW )=1883.475 E(ELEC)=-28221.413 | | E(HARM)=5.172 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=55.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24766.481 grad(E)=0.671 E(BOND)=678.791 E(ANGL)=213.367 | | E(DIHE)=571.086 E(IMPR)=45.355 E(VDW )=1883.511 E(ELEC)=-28220.993 | | E(HARM)=5.073 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=55.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24769.585 grad(E)=0.601 E(BOND)=678.774 E(ANGL)=214.263 | | E(DIHE)=571.406 E(IMPR)=46.217 E(VDW )=1883.023 E(ELEC)=-28226.723 | | E(HARM)=6.596 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=55.392 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24769.732 grad(E)=0.720 E(BOND)=679.118 E(ANGL)=214.648 | | E(DIHE)=571.491 E(IMPR)=46.450 E(VDW )=1882.916 E(ELEC)=-28228.214 | | E(HARM)=7.035 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=55.313 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24772.984 grad(E)=0.667 E(BOND)=678.369 E(ANGL)=215.917 | | E(DIHE)=572.013 E(IMPR)=47.130 E(VDW )=1882.220 E(ELEC)=-28234.496 | | E(HARM)=9.260 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=55.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24772.984 grad(E)=0.664 E(BOND)=678.363 E(ANGL)=215.908 | | E(DIHE)=572.010 E(IMPR)=47.127 E(VDW )=1882.222 E(ELEC)=-28234.469 | | E(HARM)=9.250 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=55.079 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24775.586 grad(E)=0.641 E(BOND)=677.849 E(ANGL)=217.357 | | E(DIHE)=572.371 E(IMPR)=47.437 E(VDW )=1881.114 E(ELEC)=-28239.509 | | E(HARM)=11.355 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=55.133 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24775.588 grad(E)=0.622 E(BOND)=677.813 E(ANGL)=217.298 | | E(DIHE)=572.359 E(IMPR)=47.427 E(VDW )=1881.146 E(ELEC)=-28239.356 | | E(HARM)=11.287 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=55.131 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24778.188 grad(E)=0.521 E(BOND)=677.522 E(ANGL)=217.601 | | E(DIHE)=572.846 E(IMPR)=47.544 E(VDW )=1880.112 E(ELEC)=-28243.398 | | E(HARM)=13.190 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=55.034 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-24778.231 grad(E)=0.588 E(BOND)=677.668 E(ANGL)=217.727 | | E(DIHE)=572.919 E(IMPR)=47.566 E(VDW )=1879.971 E(ELEC)=-28243.989 | | E(HARM)=13.488 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=55.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24780.001 grad(E)=0.627 E(BOND)=678.102 E(ANGL)=218.744 | | E(DIHE)=573.299 E(IMPR)=47.602 E(VDW )=1878.913 E(ELEC)=-28248.457 | | E(HARM)=15.560 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=54.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24780.119 grad(E)=0.489 E(BOND)=677.722 E(ANGL)=218.430 | | E(DIHE)=573.221 E(IMPR)=47.590 E(VDW )=1879.113 E(ELEC)=-28247.562 | | E(HARM)=15.125 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=54.929 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24781.407 grad(E)=0.439 E(BOND)=677.025 E(ANGL)=219.587 | | E(DIHE)=573.440 E(IMPR)=47.622 E(VDW )=1878.321 E(ELEC)=-28250.109 | | E(HARM)=16.228 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=55.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24781.407 grad(E)=0.432 E(BOND)=677.025 E(ANGL)=219.566 | | E(DIHE)=573.437 E(IMPR)=47.621 E(VDW )=1878.332 E(ELEC)=-28250.072 | | E(HARM)=16.212 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=55.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24782.489 grad(E)=0.398 E(BOND)=676.655 E(ANGL)=220.531 | | E(DIHE)=573.573 E(IMPR)=47.625 E(VDW )=1877.658 E(ELEC)=-28252.114 | | E(HARM)=17.007 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=55.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-24782.496 grad(E)=0.430 E(BOND)=676.671 E(ANGL)=220.633 | | E(DIHE)=573.586 E(IMPR)=47.626 E(VDW )=1877.601 E(ELEC)=-28252.290 | | E(HARM)=17.078 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=55.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24783.545 grad(E)=0.424 E(BOND)=676.503 E(ANGL)=221.404 | | E(DIHE)=573.636 E(IMPR)=47.731 E(VDW )=1876.641 E(ELEC)=-28254.180 | | E(HARM)=17.883 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=55.503 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24783.545 grad(E)=0.417 E(BOND)=676.496 E(ANGL)=221.387 | | E(DIHE)=573.635 E(IMPR)=47.729 E(VDW )=1876.657 E(ELEC)=-28254.149 | | E(HARM)=17.869 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=55.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24784.532 grad(E)=0.396 E(BOND)=675.908 E(ANGL)=221.579 | | E(DIHE)=573.758 E(IMPR)=48.008 E(VDW )=1875.768 E(ELEC)=-28255.331 | | E(HARM)=18.562 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=55.825 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24784.532 grad(E)=0.397 E(BOND)=675.908 E(ANGL)=221.580 | | E(DIHE)=573.759 E(IMPR)=48.009 E(VDW )=1875.765 E(ELEC)=-28255.335 | | E(HARM)=18.564 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=55.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24785.396 grad(E)=0.367 E(BOND)=676.385 E(ANGL)=221.022 | | E(DIHE)=573.728 E(IMPR)=48.429 E(VDW )=1875.103 E(ELEC)=-28256.512 | | E(HARM)=19.156 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=55.937 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24785.396 grad(E)=0.365 E(BOND)=676.378 E(ANGL)=221.025 | | E(DIHE)=573.728 E(IMPR)=48.427 E(VDW )=1875.107 E(ELEC)=-28256.504 | | E(HARM)=19.152 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=55.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24786.050 grad(E)=0.383 E(BOND)=677.237 E(ANGL)=220.215 | | E(DIHE)=573.819 E(IMPR)=48.952 E(VDW )=1874.844 E(ELEC)=-28258.033 | | E(HARM)=19.609 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=55.877 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24786.059 grad(E)=0.343 E(BOND)=677.103 E(ANGL)=220.283 | | E(DIHE)=573.810 E(IMPR)=48.896 E(VDW )=1874.870 E(ELEC)=-28257.873 | | E(HARM)=19.559 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=55.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24786.752 grad(E)=0.301 E(BOND)=677.124 E(ANGL)=220.583 | | E(DIHE)=573.935 E(IMPR)=49.336 E(VDW )=1874.760 E(ELEC)=-28259.698 | | E(HARM)=19.886 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=55.863 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10505 -37.04427 -17.21050 velocity [A/ps] : 0.00961 0.00630 0.00277 ang. mom. [amu A/ps] : 32315.88239 -94728.58959 -55357.70991 kin. ener. [Kcal/mol] : 0.04969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10505 -37.04427 -17.21050 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23030.126 E(kin)=1776.511 temperature=100.166 | | Etotal =-24806.637 grad(E)=0.338 E(BOND)=677.124 E(ANGL)=220.583 | | E(DIHE)=573.935 E(IMPR)=49.336 E(VDW )=1874.760 E(ELEC)=-28259.698 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=55.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20909.547 E(kin)=1432.871 temperature=80.790 | | Etotal =-22342.418 grad(E)=17.077 E(BOND)=1307.516 E(ANGL)=684.657 | | E(DIHE)=593.064 E(IMPR)=73.611 E(VDW )=1868.727 E(ELEC)=-27390.230 | | E(HARM)=460.665 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=55.957 | | 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)=-21812.013 E(kin)=1427.141 temperature=80.467 | | Etotal =-23239.154 grad(E)=13.132 E(BOND)=1022.472 E(ANGL)=525.253 | | E(DIHE)=582.175 E(IMPR)=62.586 E(VDW )=1911.914 E(ELEC)=-27770.880 | | E(HARM)=365.900 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=57.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=674.580 E(kin)=179.016 temperature=10.094 | | Etotal =597.052 grad(E)=2.634 E(BOND)=108.374 E(ANGL)=112.193 | | E(DIHE)=5.093 E(IMPR)=6.788 E(VDW )=40.084 E(ELEC)=311.771 | | E(HARM)=152.916 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21265.047 E(kin)=1806.905 temperature=101.880 | | Etotal =-23071.952 grad(E)=15.604 E(BOND)=1025.584 E(ANGL)=630.276 | | E(DIHE)=608.839 E(IMPR)=70.179 E(VDW )=1947.535 E(ELEC)=-27798.881 | | E(HARM)=382.404 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=58.458 | | 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)=-21007.336 E(kin)=1846.759 temperature=104.127 | | Etotal =-22854.095 grad(E)=15.001 E(BOND)=1096.879 E(ANGL)=617.564 | | E(DIHE)=603.538 E(IMPR)=75.316 E(VDW )=1909.040 E(ELEC)=-27646.944 | | E(HARM)=427.738 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=58.324 | | 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)=162.895 E(kin)=162.237 temperature=9.148 | | Etotal =238.939 grad(E)=1.983 E(BOND)=101.027 E(ANGL)=87.179 | | E(DIHE)=3.818 E(IMPR)=4.105 E(VDW )=26.794 E(ELEC)=153.702 | | E(HARM)=32.018 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=2.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21409.675 E(kin)=1636.950 temperature=92.297 | | Etotal =-23046.624 grad(E)=14.067 E(BOND)=1059.676 E(ANGL)=571.408 | | E(DIHE)=592.857 E(IMPR)=68.951 E(VDW )=1910.477 E(ELEC)=-27708.912 | | E(HARM)=396.819 E(CDIH)=4.287 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=634.565 E(kin)=270.562 temperature=15.255 | | Etotal =493.811 grad(E)=2.512 E(BOND)=111.175 E(ANGL)=110.563 | | E(DIHE)=11.592 E(IMPR)=8.484 E(VDW )=34.123 E(ELEC)=253.481 | | E(HARM)=114.718 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21160.498 E(kin)=1802.403 temperature=101.626 | | Etotal =-22962.901 grad(E)=14.165 E(BOND)=1084.002 E(ANGL)=564.209 | | E(DIHE)=600.884 E(IMPR)=73.179 E(VDW )=1930.088 E(ELEC)=-27693.117 | | E(HARM)=413.955 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=59.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21217.308 E(kin)=1756.411 temperature=99.033 | | Etotal =-22973.719 grad(E)=14.550 E(BOND)=1091.775 E(ANGL)=592.687 | | E(DIHE)=605.537 E(IMPR)=67.395 E(VDW )=1952.168 E(ELEC)=-27752.184 | | E(HARM)=403.549 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=60.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.974 E(kin)=111.878 temperature=6.308 | | Etotal =113.838 grad(E)=1.500 E(BOND)=83.764 E(ANGL)=54.061 | | E(DIHE)=2.777 E(IMPR)=2.503 E(VDW )=13.689 E(ELEC)=33.757 | | E(HARM)=14.203 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=1.949 | | 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)=-21345.552 E(kin)=1676.770 temperature=94.542 | | Etotal =-23022.323 grad(E)=14.228 E(BOND)=1070.375 E(ANGL)=578.501 | | E(DIHE)=597.083 E(IMPR)=68.432 E(VDW )=1924.374 E(ELEC)=-27723.336 | | E(HARM)=399.062 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=58.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=526.502 E(kin)=236.952 temperature=13.360 | | Etotal =409.960 grad(E)=2.238 E(BOND)=103.960 E(ANGL)=96.043 | | E(DIHE)=11.308 E(IMPR)=7.114 E(VDW )=34.999 E(ELEC)=208.881 | | E(HARM)=94.079 E(CDIH)=1.247 E(NCS )=0.000 E(NOE )=2.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21244.054 E(kin)=1750.119 temperature=98.678 | | Etotal =-22994.173 grad(E)=14.549 E(BOND)=1036.012 E(ANGL)=591.560 | | E(DIHE)=591.792 E(IMPR)=68.719 E(VDW )=1943.413 E(ELEC)=-27696.047 | | E(HARM)=398.979 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=66.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21198.344 E(kin)=1788.586 temperature=100.847 | | Etotal =-22986.930 grad(E)=14.608 E(BOND)=1063.791 E(ANGL)=592.507 | | E(DIHE)=596.369 E(IMPR)=72.316 E(VDW )=1940.804 E(ELEC)=-27724.285 | | E(HARM)=404.620 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=61.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.457 E(kin)=74.804 temperature=4.218 | | Etotal =73.027 grad(E)=0.774 E(BOND)=61.850 E(ANGL)=28.501 | | E(DIHE)=3.230 E(IMPR)=1.474 E(VDW )=6.471 E(ELEC)=39.000 | | E(HARM)=7.095 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.790 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21308.750 E(kin)=1704.724 temperature=96.118 | | Etotal =-23013.475 grad(E)=14.323 E(BOND)=1068.729 E(ANGL)=582.003 | | E(DIHE)=596.905 E(IMPR)=69.403 E(VDW )=1928.481 E(ELEC)=-27723.573 | | E(HARM)=400.452 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=59.487 | | 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)=460.535 E(kin)=214.133 temperature=12.074 | | Etotal =357.237 grad(E)=1.983 E(BOND)=95.238 E(ANGL)=84.605 | | E(DIHE)=9.930 E(IMPR)=6.429 E(VDW )=31.302 E(ELEC)=181.944 | | E(HARM)=81.587 E(CDIH)=1.265 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10568 -37.04640 -17.20976 velocity [A/ps] : 0.01055 -0.02374 0.01158 ang. mom. [amu A/ps] : 434.86348 112752.86104 55325.20305 kin. ener. [Kcal/mol] : 0.28762 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10568 -37.04640 -17.20976 velocity [A/ps] : -0.01570 0.00109 -0.04534 ang. mom. [amu A/ps] : 18518.38608 15953.46574-253666.50848 kin. ener. [Kcal/mol] : 0.81896 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10568 -37.04640 -17.20976 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19802.313 E(kin)=3590.840 temperature=202.464 | | Etotal =-23393.152 grad(E)=14.194 E(BOND)=1036.012 E(ANGL)=591.560 | | E(DIHE)=591.792 E(IMPR)=68.719 E(VDW )=1943.413 E(ELEC)=-27696.047 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=66.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17282.801 E(kin)=3301.456 temperature=186.148 | | Etotal =-20584.258 grad(E)=22.620 E(BOND)=1817.361 E(ANGL)=1028.011 | | E(DIHE)=612.628 E(IMPR)=94.842 E(VDW )=1895.932 E(ELEC)=-26933.537 | | E(HARM)=831.023 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=64.298 | | 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)=-18302.183 E(kin)=3131.222 temperature=176.549 | | Etotal =-21433.405 grad(E)=20.373 E(BOND)=1520.632 E(ANGL)=913.609 | | E(DIHE)=602.559 E(IMPR)=82.711 E(VDW )=1972.795 E(ELEC)=-27295.039 | | E(HARM)=698.592 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=63.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=830.212 E(kin)=225.253 temperature=12.701 | | Etotal =709.317 grad(E)=1.753 E(BOND)=136.806 E(ANGL)=114.929 | | E(DIHE)=6.249 E(IMPR)=6.045 E(VDW )=75.431 E(ELEC)=300.338 | | E(HARM)=276.498 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17553.548 E(kin)=3606.722 temperature=203.360 | | Etotal =-21160.270 grad(E)=21.984 E(BOND)=1609.954 E(ANGL)=1032.732 | | E(DIHE)=619.107 E(IMPR)=82.894 E(VDW )=2027.631 E(ELEC)=-27337.362 | | E(HARM)=730.284 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=69.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17335.289 E(kin)=3601.499 temperature=203.065 | | Etotal =-20936.788 grad(E)=21.928 E(BOND)=1666.859 E(ANGL)=1011.844 | | E(DIHE)=615.166 E(IMPR)=87.239 E(VDW )=1955.832 E(ELEC)=-27129.024 | | E(HARM)=779.756 E(CDIH)=7.241 E(NCS )=0.000 E(NOE )=68.299 | | 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)=133.446 E(kin)=132.631 temperature=7.478 | | Etotal =200.626 grad(E)=0.984 E(BOND)=106.543 E(ANGL)=64.996 | | E(DIHE)=3.215 E(IMPR)=4.801 E(VDW )=37.923 E(ELEC)=123.847 | | E(HARM)=33.908 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=2.417 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17818.736 E(kin)=3366.360 temperature=189.807 | | Etotal =-21185.096 grad(E)=21.151 E(BOND)=1593.746 E(ANGL)=962.726 | | E(DIHE)=608.862 E(IMPR)=84.975 E(VDW )=1964.314 E(ELEC)=-27212.031 | | E(HARM)=739.174 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=66.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=766.323 E(kin)=299.090 temperature=16.864 | | Etotal =577.363 grad(E)=1.620 E(BOND)=142.756 E(ANGL)=105.494 | | E(DIHE)=8.027 E(IMPR)=5.910 E(VDW )=60.299 E(ELEC)=244.256 | | E(HARM)=201.116 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17366.634 E(kin)=3482.295 temperature=196.344 | | Etotal =-20848.928 grad(E)=22.164 E(BOND)=1670.603 E(ANGL)=1050.862 | | E(DIHE)=613.367 E(IMPR)=81.668 E(VDW )=2013.800 E(ELEC)=-27151.542 | | E(HARM)=799.689 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=64.233 | | 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)=-17480.824 E(kin)=3512.634 temperature=198.055 | | Etotal =-20993.458 grad(E)=21.680 E(BOND)=1638.336 E(ANGL)=1009.621 | | E(DIHE)=617.212 E(IMPR)=81.446 E(VDW )=2004.511 E(ELEC)=-27206.236 | | E(HARM)=789.995 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=64.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.242 E(kin)=95.056 temperature=5.360 | | Etotal =120.815 grad(E)=0.849 E(BOND)=95.492 E(ANGL)=53.148 | | E(DIHE)=2.913 E(IMPR)=1.876 E(VDW )=13.036 E(ELEC)=67.238 | | E(HARM)=27.696 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17706.099 E(kin)=3415.118 temperature=192.556 | | Etotal =-21121.217 grad(E)=21.327 E(BOND)=1608.609 E(ANGL)=978.358 | | E(DIHE)=611.645 E(IMPR)=83.799 E(VDW )=1977.713 E(ELEC)=-27210.099 | | E(HARM)=756.114 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=65.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=647.004 E(kin)=259.621 temperature=14.638 | | Etotal =485.034 grad(E)=1.433 E(BOND)=130.643 E(ANGL)=94.072 | | E(DIHE)=7.828 E(IMPR)=5.218 E(VDW )=53.289 E(ELEC)=203.195 | | E(HARM)=166.717 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=3.311 | | 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 810035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17582.646 E(kin)=3789.905 temperature=213.688 | | Etotal =-21372.551 grad(E)=20.225 E(BOND)=1467.664 E(ANGL)=905.824 | | E(DIHE)=609.484 E(IMPR)=75.520 E(VDW )=1955.949 E(ELEC)=-27190.620 | | E(HARM)=725.417 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=68.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17444.337 E(kin)=3590.615 temperature=202.452 | | Etotal =-21034.952 grad(E)=21.653 E(BOND)=1627.345 E(ANGL)=1001.485 | | E(DIHE)=611.230 E(IMPR)=81.508 E(VDW )=1980.396 E(ELEC)=-27175.841 | | E(HARM)=764.437 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=66.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.794 E(kin)=78.412 temperature=4.421 | | Etotal =109.442 grad(E)=0.679 E(BOND)=87.572 E(ANGL)=46.208 | | E(DIHE)=2.165 E(IMPR)=3.066 E(VDW )=19.008 E(ELEC)=63.770 | | E(HARM)=18.162 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=2.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17640.658 E(kin)=3458.992 temperature=195.030 | | Etotal =-21099.651 grad(E)=21.408 E(BOND)=1613.293 E(ANGL)=984.140 | | E(DIHE)=611.542 E(IMPR)=83.226 E(VDW )=1978.383 E(ELEC)=-27201.535 | | E(HARM)=758.195 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=65.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=572.427 E(kin)=240.550 temperature=13.563 | | Etotal =425.245 grad(E)=1.294 E(BOND)=121.588 E(ANGL)=85.272 | | E(DIHE)=6.867 E(IMPR)=4.873 E(VDW )=47.132 E(ELEC)=179.452 | | E(HARM)=144.712 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10670 -37.04620 -17.20980 velocity [A/ps] : 0.01766 0.01198 -0.01652 ang. mom. [amu A/ps] : 13612.07035 -14986.41759 147881.20710 kin. ener. [Kcal/mol] : 0.25890 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10670 -37.04620 -17.20980 velocity [A/ps] : -0.02170 -0.04522 0.03594 ang. mom. [amu A/ps] : 67530.10166 -56730.37631 73485.22920 kin. ener. [Kcal/mol] : 1.35350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10670 -37.04620 -17.20980 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16675.047 E(kin)=5422.921 temperature=305.763 | | Etotal =-22097.967 grad(E)=19.759 E(BOND)=1467.664 E(ANGL)=905.824 | | E(DIHE)=609.484 E(IMPR)=75.520 E(VDW )=1955.949 E(ELEC)=-27190.620 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=68.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13473.598 E(kin)=5080.741 temperature=286.470 | | Etotal =-18554.339 grad(E)=28.066 E(BOND)=2334.370 E(ANGL)=1539.646 | | E(DIHE)=618.175 E(IMPR)=103.478 E(VDW )=1864.209 E(ELEC)=-26348.839 | | E(HARM)=1247.127 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=76.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14789.845 E(kin)=4792.689 temperature=270.229 | | Etotal =-19582.534 grad(E)=25.619 E(BOND)=2025.222 E(ANGL)=1293.005 | | E(DIHE)=614.240 E(IMPR)=90.764 E(VDW )=1984.726 E(ELEC)=-26706.485 | | E(HARM)=1034.234 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=71.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1073.158 E(kin)=288.498 temperature=16.267 | | Etotal =929.325 grad(E)=1.746 E(BOND)=167.648 E(ANGL)=144.583 | | E(DIHE)=2.281 E(IMPR)=8.713 E(VDW )=90.884 E(ELEC)=345.999 | | E(HARM)=416.861 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13753.240 E(kin)=5349.797 temperature=301.640 | | Etotal =-19103.037 grad(E)=27.548 E(BOND)=2191.346 E(ANGL)=1455.889 | | E(DIHE)=626.819 E(IMPR)=93.185 E(VDW )=2023.480 E(ELEC)=-26711.383 | | E(HARM)=1132.524 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=74.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13530.745 E(kin)=5374.667 temperature=303.043 | | Etotal =-18905.413 grad(E)=27.277 E(BOND)=2200.095 E(ANGL)=1439.133 | | E(DIHE)=625.893 E(IMPR)=96.821 E(VDW )=1940.368 E(ELEC)=-26451.245 | | E(HARM)=1157.708 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=74.250 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.211 E(kin)=143.014 temperature=8.064 | | Etotal =210.380 grad(E)=0.892 E(BOND)=132.178 E(ANGL)=76.841 | | E(DIHE)=3.905 E(IMPR)=3.571 E(VDW )=42.875 E(ELEC)=146.307 | | E(HARM)=35.961 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14160.295 E(kin)=5083.678 temperature=286.636 | | Etotal =-19243.973 grad(E)=26.448 E(BOND)=2112.659 E(ANGL)=1366.069 | | E(DIHE)=620.066 E(IMPR)=93.792 E(VDW )=1962.547 E(ELEC)=-26578.865 | | E(HARM)=1095.971 E(CDIH)=10.750 E(NCS )=0.000 E(NOE )=73.038 | | 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 100 steps ----------------------- | E(kin)+E(total)=990.817 E(kin)=369.482 temperature=20.833 | | Etotal =754.040 grad(E)=1.615 E(BOND)=174.452 E(ANGL)=136.904 | | E(DIHE)=6.646 E(IMPR)=7.315 E(VDW )=74.438 E(ELEC)=294.699 | | E(HARM)=302.233 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13652.737 E(kin)=5215.664 temperature=294.077 | | Etotal =-18868.401 grad(E)=27.457 E(BOND)=2226.226 E(ANGL)=1425.393 | | E(DIHE)=640.329 E(IMPR)=97.657 E(VDW )=2022.657 E(ELEC)=-26576.996 | | E(HARM)=1215.256 E(CDIH)=11.087 E(NCS )=0.000 E(NOE )=69.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13727.683 E(kin)=5300.358 temperature=298.853 | | Etotal =-19028.041 grad(E)=26.986 E(BOND)=2173.974 E(ANGL)=1403.266 | | E(DIHE)=635.585 E(IMPR)=95.299 E(VDW )=2003.193 E(ELEC)=-26582.591 | | E(HARM)=1163.233 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=69.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.264 E(kin)=116.307 temperature=6.558 | | Etotal =127.409 grad(E)=0.818 E(BOND)=109.202 E(ANGL)=56.968 | | E(DIHE)=2.616 E(IMPR)=3.685 E(VDW )=36.837 E(ELEC)=79.321 | | E(HARM)=36.555 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14016.091 E(kin)=5155.905 temperature=290.708 | | Etotal =-19171.996 grad(E)=26.628 E(BOND)=2133.097 E(ANGL)=1378.468 | | E(DIHE)=625.239 E(IMPR)=94.294 E(VDW )=1976.096 E(ELEC)=-26580.107 | | E(HARM)=1118.391 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=71.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=834.853 E(kin)=325.505 temperature=18.353 | | Etotal =628.349 grad(E)=1.423 E(BOND)=158.428 E(ANGL)=117.832 | | E(DIHE)=9.233 E(IMPR)=6.380 E(VDW )=67.182 E(ELEC)=244.946 | | E(HARM)=249.694 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13854.599 E(kin)=5568.748 temperature=313.986 | | Etotal =-19423.347 grad(E)=25.467 E(BOND)=1977.910 E(ANGL)=1283.595 | | E(DIHE)=628.536 E(IMPR)=100.916 E(VDW )=2012.970 E(ELEC)=-26624.079 | | E(HARM)=1111.833 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=73.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13723.185 E(kin)=5361.595 temperature=302.306 | | Etotal =-19084.780 grad(E)=26.969 E(BOND)=2163.219 E(ANGL)=1403.726 | | E(DIHE)=633.626 E(IMPR)=97.403 E(VDW )=1983.296 E(ELEC)=-26620.009 | | E(HARM)=1169.940 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=73.346 | | 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)=79.175 E(kin)=93.843 temperature=5.291 | | Etotal =129.777 grad(E)=0.745 E(BOND)=118.617 E(ANGL)=54.151 | | E(DIHE)=3.527 E(IMPR)=1.555 E(VDW )=29.977 E(ELEC)=91.525 | | E(HARM)=31.043 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13942.864 E(kin)=5207.327 temperature=293.607 | | Etotal =-19150.192 grad(E)=26.713 E(BOND)=2140.627 E(ANGL)=1384.783 | | E(DIHE)=627.336 E(IMPR)=95.072 E(VDW )=1977.896 E(ELEC)=-26590.083 | | E(HARM)=1131.279 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=72.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=735.111 E(kin)=299.332 temperature=16.877 | | Etotal =549.321 grad(E)=1.296 E(BOND)=150.041 E(ANGL)=106.141 | | E(DIHE)=8.957 E(IMPR)=5.740 E(VDW )=60.162 E(ELEC)=217.696 | | E(HARM)=217.944 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.329 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10556 -37.04568 -17.20953 velocity [A/ps] : 0.00605 0.02314 0.00675 ang. mom. [amu A/ps] : -76697.06297 -46700.14937-164515.46363 kin. ener. [Kcal/mol] : 0.21956 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10556 -37.04568 -17.20953 velocity [A/ps] : 0.02907 -0.01448 -0.00211 ang. mom. [amu A/ps] : 65887.43812 -3364.51456-323367.20941 kin. ener. [Kcal/mol] : 0.37656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10556 -37.04568 -17.20953 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13404.957 E(kin)=7130.223 temperature=402.027 | | Etotal =-20535.180 grad(E)=24.922 E(BOND)=1977.910 E(ANGL)=1283.595 | | E(DIHE)=628.536 E(IMPR)=100.916 E(VDW )=2012.970 E(ELEC)=-26624.079 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=73.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9617.993 E(kin)=6820.971 temperature=384.590 | | Etotal =-16438.963 grad(E)=31.830 E(BOND)=2904.544 E(ANGL)=1881.625 | | E(DIHE)=636.749 E(IMPR)=112.042 E(VDW )=1856.474 E(ELEC)=-25535.803 | | E(HARM)=1630.199 E(CDIH)=10.764 E(NCS )=0.000 E(NOE )=64.442 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11260.032 E(kin)=6468.036 temperature=364.691 | | Etotal =-17728.068 grad(E)=29.727 E(BOND)=2537.924 E(ANGL)=1684.733 | | E(DIHE)=630.796 E(IMPR)=104.814 E(VDW )=1937.178 E(ELEC)=-26071.987 | | E(HARM)=1359.319 E(CDIH)=13.353 E(NCS )=0.000 E(NOE )=75.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1270.878 E(kin)=299.904 temperature=16.910 | | Etotal =1141.685 grad(E)=1.688 E(BOND)=194.144 E(ANGL)=164.547 | | E(DIHE)=4.172 E(IMPR)=6.753 E(VDW )=103.019 E(ELEC)=423.535 | | E(HARM)=558.205 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=7.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9861.704 E(kin)=7097.455 temperature=400.180 | | Etotal =-16959.160 grad(E)=32.007 E(BOND)=2808.381 E(ANGL)=1944.606 | | E(DIHE)=640.834 E(IMPR)=113.238 E(VDW )=2045.044 E(ELEC)=-26100.151 | | E(HARM)=1497.847 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=77.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9622.285 E(kin)=7143.604 temperature=402.782 | | Etotal =-16765.889 grad(E)=31.641 E(BOND)=2786.728 E(ANGL)=1859.242 | | E(DIHE)=638.087 E(IMPR)=111.192 E(VDW )=1956.562 E(ELEC)=-25714.264 | | E(HARM)=1505.130 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=77.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.803 E(kin)=153.704 temperature=8.666 | | Etotal =220.234 grad(E)=0.831 E(BOND)=132.104 E(ANGL)=73.893 | | E(DIHE)=1.878 E(IMPR)=2.579 E(VDW )=61.688 E(ELEC)=201.390 | | E(HARM)=37.111 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10441.159 E(kin)=6805.820 temperature=383.736 | | Etotal =-17246.978 grad(E)=30.684 E(BOND)=2662.326 E(ANGL)=1771.988 | | E(DIHE)=634.441 E(IMPR)=108.003 E(VDW )=1946.870 E(ELEC)=-25893.125 | | E(HARM)=1432.225 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=76.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1219.566 E(kin)=413.378 temperature=23.308 | | Etotal =952.586 grad(E)=1.639 E(BOND)=207.479 E(ANGL)=154.536 | | E(DIHE)=4.874 E(IMPR)=6.025 E(VDW )=85.458 E(ELEC)=376.778 | | E(HARM)=402.244 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=6.796 | | 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 808374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9775.503 E(kin)=6933.445 temperature=390.932 | | Etotal =-16708.948 grad(E)=31.704 E(BOND)=2760.719 E(ANGL)=1909.669 | | E(DIHE)=635.902 E(IMPR)=115.105 E(VDW )=1989.071 E(ELEC)=-25837.558 | | E(HARM)=1625.835 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=81.840 | | 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)=-9916.695 E(kin)=7074.305 temperature=398.874 | | Etotal =-16991.000 grad(E)=31.301 E(BOND)=2744.694 E(ANGL)=1823.981 | | E(DIHE)=641.154 E(IMPR)=108.104 E(VDW )=1959.246 E(ELEC)=-25887.023 | | E(HARM)=1525.530 E(CDIH)=13.792 E(NCS )=0.000 E(NOE )=79.522 | | 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)=54.278 E(kin)=123.916 temperature=6.987 | | Etotal =144.930 grad(E)=0.693 E(BOND)=120.371 E(ANGL)=67.484 | | E(DIHE)=2.364 E(IMPR)=3.193 E(VDW )=51.222 E(ELEC)=87.745 | | E(HARM)=49.479 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=5.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10266.337 E(kin)=6895.315 temperature=388.782 | | Etotal =-17161.652 grad(E)=30.890 E(BOND)=2689.782 E(ANGL)=1789.319 | | E(DIHE)=636.679 E(IMPR)=108.037 E(VDW )=1950.995 E(ELEC)=-25891.091 | | E(HARM)=1463.326 E(CDIH)=13.641 E(NCS )=0.000 E(NOE )=77.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1026.483 E(kin)=367.503 temperature=20.721 | | Etotal =791.524 grad(E)=1.427 E(BOND)=187.178 E(ANGL)=134.312 | | E(DIHE)=5.264 E(IMPR)=5.253 E(VDW )=76.009 E(ELEC)=311.794 | | E(HARM)=332.592 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9992.359 E(kin)=7373.449 temperature=415.741 | | Etotal =-17365.808 grad(E)=30.049 E(BOND)=2540.144 E(ANGL)=1695.329 | | E(DIHE)=636.701 E(IMPR)=117.432 E(VDW )=2034.176 E(ELEC)=-25923.194 | | E(HARM)=1437.410 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=84.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9853.019 E(kin)=7140.787 temperature=402.623 | | Etotal =-16993.805 grad(E)=31.341 E(BOND)=2735.912 E(ANGL)=1812.074 | | E(DIHE)=634.165 E(IMPR)=112.270 E(VDW )=1968.581 E(ELEC)=-25865.138 | | E(HARM)=1516.050 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=78.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.377 E(kin)=104.788 temperature=5.908 | | Etotal =130.768 grad(E)=0.701 E(BOND)=127.154 E(ANGL)=66.680 | | E(DIHE)=1.815 E(IMPR)=5.334 E(VDW )=33.058 E(ELEC)=95.774 | | E(HARM)=40.934 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=4.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10163.008 E(kin)=6956.683 temperature=392.242 | | Etotal =-17119.691 grad(E)=31.003 E(BOND)=2701.314 E(ANGL)=1795.008 | | E(DIHE)=636.050 E(IMPR)=109.095 E(VDW )=1955.392 E(ELEC)=-25884.603 | | E(HARM)=1476.507 E(CDIH)=13.692 E(NCS )=0.000 E(NOE )=77.854 | | 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)=907.423 E(kin)=339.613 temperature=19.149 | | Etotal =692.416 grad(E)=1.299 E(BOND)=175.265 E(ANGL)=121.402 | | E(DIHE)=4.774 E(IMPR)=5.583 E(VDW )=68.295 E(ELEC)=274.465 | | E(HARM)=289.661 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=6.154 | | 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] : 30.10483 -37.04477 -17.20943 velocity [A/ps] : -0.01120 -0.02628 0.03715 ang. mom. [amu A/ps] : -83652.51789-191705.98466 339170.63170 kin. ener. [Kcal/mol] : 0.78083 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2309 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10483 -37.04477 -17.20943 velocity [A/ps] : -0.03730 0.01411 0.03832 ang. mom. [amu A/ps] :-160877.64003-123398.77289-269599.64737 kin. ener. [Kcal/mol] : 1.08753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10483 -37.04477 -17.20943 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9967.661 E(kin)=8835.557 temperature=498.180 | | Etotal =-18803.218 grad(E)=29.517 E(BOND)=2540.144 E(ANGL)=1695.329 | | E(DIHE)=636.701 E(IMPR)=117.432 E(VDW )=2034.176 E(ELEC)=-25923.194 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=84.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5589.109 E(kin)=8487.726 temperature=478.568 | | Etotal =-14076.835 grad(E)=36.589 E(BOND)=3542.866 E(ANGL)=2366.925 | | E(DIHE)=647.602 E(IMPR)=140.995 E(VDW )=1736.761 E(ELEC)=-24796.647 | | E(HARM)=2194.566 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=83.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7572.546 E(kin)=8143.219 temperature=459.143 | | Etotal =-15715.765 grad(E)=33.566 E(BOND)=3067.900 E(ANGL)=2067.128 | | E(DIHE)=641.517 E(IMPR)=121.926 E(VDW )=1915.715 E(ELEC)=-25322.017 | | E(HARM)=1698.476 E(CDIH)=12.811 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1484.663 E(kin)=324.818 temperature=18.314 | | Etotal =1377.692 grad(E)=1.629 E(BOND)=210.693 E(ANGL)=199.936 | | E(DIHE)=4.610 E(IMPR)=10.536 E(VDW )=164.303 E(ELEC)=460.129 | | E(HARM)=735.080 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=6.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5943.018 E(kin)=9011.448 temperature=508.097 | | Etotal =-14954.466 grad(E)=35.406 E(BOND)=3414.737 E(ANGL)=2259.251 | | E(DIHE)=661.947 E(IMPR)=131.683 E(VDW )=2043.689 E(ELEC)=-25380.738 | | E(HARM)=1815.001 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=87.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5643.388 E(kin)=8938.503 temperature=503.984 | | Etotal =-14581.892 grad(E)=35.495 E(BOND)=3344.654 E(ANGL)=2275.584 | | E(DIHE)=660.477 E(IMPR)=132.301 E(VDW )=1864.264 E(ELEC)=-24883.447 | | E(HARM)=1926.423 E(CDIH)=18.282 E(NCS )=0.000 E(NOE )=79.570 | | 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)=171.093 E(kin)=130.934 temperature=7.383 | | Etotal =242.068 grad(E)=0.653 E(BOND)=139.692 E(ANGL)=64.836 | | E(DIHE)=7.285 E(IMPR)=5.860 E(VDW )=86.943 E(ELEC)=215.684 | | E(HARM)=108.067 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=6.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6607.967 E(kin)=8540.861 temperature=481.564 | | Etotal =-15148.828 grad(E)=34.531 E(BOND)=3206.277 E(ANGL)=2171.356 | | E(DIHE)=650.997 E(IMPR)=127.113 E(VDW )=1889.989 E(ELEC)=-25102.732 | | E(HARM)=1812.449 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=80.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1430.790 E(kin)=468.449 temperature=26.413 | | Etotal =1140.058 grad(E)=1.571 E(BOND)=226.055 E(ANGL)=181.528 | | E(DIHE)=11.271 E(IMPR)=9.979 E(VDW )=133.937 E(ELEC)=420.957 | | E(HARM)=537.588 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5839.688 E(kin)=8842.328 temperature=498.562 | | Etotal =-14682.015 grad(E)=34.917 E(BOND)=3265.947 E(ANGL)=2215.665 | | E(DIHE)=672.102 E(IMPR)=126.463 E(VDW )=2049.718 E(ELEC)=-25039.728 | | E(HARM)=1924.180 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=88.800 | | 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)=-5991.206 E(kin)=8844.783 temperature=498.700 | | Etotal =-14835.988 grad(E)=35.089 E(BOND)=3282.795 E(ANGL)=2225.265 | | E(DIHE)=666.919 E(IMPR)=129.975 E(VDW )=1992.883 E(ELEC)=-25113.770 | | E(HARM)=1881.147 E(CDIH)=14.712 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.207 E(kin)=102.157 temperature=5.760 | | Etotal =151.076 grad(E)=0.365 E(BOND)=118.210 E(ANGL)=59.620 | | E(DIHE)=3.283 E(IMPR)=5.394 E(VDW )=58.252 E(ELEC)=136.402 | | E(HARM)=44.245 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=10.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6402.380 E(kin)=8642.168 temperature=487.276 | | Etotal =-15044.548 grad(E)=34.717 E(BOND)=3231.783 E(ANGL)=2189.326 | | E(DIHE)=656.304 E(IMPR)=128.067 E(VDW )=1924.287 E(ELEC)=-25106.411 | | E(HARM)=1835.348 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=81.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1205.261 E(kin)=412.676 temperature=23.268 | | Etotal =946.491 grad(E)=1.327 E(BOND)=200.066 E(ANGL)=154.269 | | E(DIHE)=12.026 E(IMPR)=8.827 E(VDW )=124.271 E(ELEC)=352.655 | | E(HARM)=440.872 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=8.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6101.410 E(kin)=9119.717 temperature=514.202 | | Etotal =-15221.127 grad(E)=34.027 E(BOND)=3067.884 E(ANGL)=2168.761 | | E(DIHE)=659.533 E(IMPR)=136.166 E(VDW )=1925.228 E(ELEC)=-25075.492 | | E(HARM)=1791.537 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=83.462 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5944.741 E(kin)=8918.152 temperature=502.837 | | Etotal =-14862.893 grad(E)=35.127 E(BOND)=3286.310 E(ANGL)=2227.935 | | E(DIHE)=662.935 E(IMPR)=126.977 E(VDW )=1993.725 E(ELEC)=-25160.516 | | E(HARM)=1894.638 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=84.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.849 E(kin)=103.737 temperature=5.849 | | Etotal =154.250 grad(E)=0.546 E(BOND)=145.070 E(ANGL)=61.918 | | E(DIHE)=6.820 E(IMPR)=3.879 E(VDW )=59.243 E(ELEC)=113.387 | | E(HARM)=56.529 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6287.970 E(kin)=8711.164 temperature=491.166 | | Etotal =-14999.135 grad(E)=34.819 E(BOND)=3245.415 E(ANGL)=2198.978 | | E(DIHE)=657.962 E(IMPR)=127.795 E(VDW )=1941.647 E(ELEC)=-25119.937 | | E(HARM)=1850.171 E(CDIH)=16.652 E(NCS )=0.000 E(NOE )=82.183 | | 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 200 steps ----------------------- | E(kin)+E(total)=1063.748 E(kin)=380.391 temperature=21.448 | | Etotal =827.055 grad(E)=1.194 E(BOND)=189.311 E(ANGL)=138.156 | | E(DIHE)=11.329 E(IMPR)=7.901 E(VDW )=115.602 E(ELEC)=311.508 | | E(HARM)=383.711 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=7.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.03771 0.02841 0.05967 ang. mom. [amu A/ps] : 118165.75428 60902.02226 224318.70853 kin. ener. [Kcal/mol] : 2.05812 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: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 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= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.04781 -0.00078 -0.04997 ang. mom. [amu A/ps] :-164005.74349 -38251.23495-291960.81627 kin. ener. [Kcal/mol] : 1.70049 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 808765 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)=-6733.446 E(kin)=8960.154 temperature=505.205 | | Etotal =-15693.600 grad(E)=33.573 E(BOND)=3067.884 E(ANGL)=2168.761 | | E(DIHE)=1978.598 E(IMPR)=136.166 E(VDW )=1925.228 E(ELEC)=-25075.492 | | E(HARM)=0.000 E(CDIH)=21.794 E(NCS )=0.000 E(NOE )=83.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5575.190 E(kin)=8647.811 temperature=487.594 | | Etotal =-14223.001 grad(E)=35.152 E(BOND)=3244.207 E(ANGL)=2440.792 | | E(DIHE)=1828.064 E(IMPR)=151.291 E(VDW )=1536.343 E(ELEC)=-23518.412 | | E(HARM)=0.000 E(CDIH)=18.711 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6209.916 E(kin)=8718.346 temperature=491.571 | | Etotal =-14928.262 grad(E)=34.267 E(BOND)=3204.663 E(ANGL)=2303.943 | | E(DIHE)=1869.292 E(IMPR)=136.329 E(VDW )=1908.736 E(ELEC)=-24462.524 | | E(HARM)=0.000 E(CDIH)=17.897 E(NCS )=0.000 E(NOE )=93.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=421.597 E(kin)=105.219 temperature=5.933 | | Etotal =448.143 grad(E)=0.467 E(BOND)=105.435 E(ANGL)=90.938 | | E(DIHE)=44.749 E(IMPR)=11.444 E(VDW )=170.206 E(ELEC)=506.483 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4782.175 E(kin)=8656.835 temperature=488.103 | | Etotal =-13439.009 grad(E)=36.204 E(BOND)=3368.203 E(ANGL)=2578.130 | | E(DIHE)=1860.318 E(IMPR)=174.855 E(VDW )=788.806 E(ELEC)=-22328.226 | | E(HARM)=0.000 E(CDIH)=24.806 E(NCS )=0.000 E(NOE )=94.098 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5142.172 E(kin)=8773.653 temperature=494.689 | | Etotal =-13915.824 grad(E)=35.218 E(BOND)=3288.167 E(ANGL)=2484.339 | | E(DIHE)=1841.309 E(IMPR)=161.969 E(VDW )=1077.245 E(ELEC)=-22872.150 | | E(HARM)=0.000 E(CDIH)=19.127 E(NCS )=0.000 E(NOE )=84.172 | | 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)=210.522 E(kin)=72.872 temperature=4.109 | | Etotal =216.224 grad(E)=0.363 E(BOND)=90.055 E(ANGL)=53.211 | | E(DIHE)=16.820 E(IMPR)=6.789 E(VDW )=201.146 E(ELEC)=346.100 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=6.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5676.044 E(kin)=8745.999 temperature=493.130 | | Etotal =-14422.043 grad(E)=34.743 E(BOND)=3246.415 E(ANGL)=2394.141 | | E(DIHE)=1855.300 E(IMPR)=149.149 E(VDW )=1492.990 E(ELEC)=-23667.337 | | E(HARM)=0.000 E(CDIH)=18.512 E(NCS )=0.000 E(NOE )=88.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=629.326 E(kin)=94.633 temperature=5.336 | | Etotal =616.482 grad(E)=0.633 E(BOND)=106.567 E(ANGL)=116.988 | | E(DIHE)=36.585 E(IMPR)=15.902 E(VDW )=455.587 E(ELEC)=905.802 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=8.388 | | 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 794001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4410.995 E(kin)=8841.511 temperature=498.515 | | Etotal =-13252.506 grad(E)=36.304 E(BOND)=3333.844 E(ANGL)=2587.275 | | E(DIHE)=1854.809 E(IMPR)=194.013 E(VDW )=674.915 E(ELEC)=-22014.631 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=103.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4521.832 E(kin)=8827.996 temperature=497.753 | | Etotal =-13349.828 grad(E)=35.786 E(BOND)=3350.888 E(ANGL)=2592.316 | | E(DIHE)=1867.261 E(IMPR)=180.809 E(VDW )=660.836 E(ELEC)=-22118.951 | | E(HARM)=0.000 E(CDIH)=17.944 E(NCS )=0.000 E(NOE )=99.068 | | 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)=91.815 E(kin)=95.596 temperature=5.390 | | Etotal =104.278 grad(E)=0.495 E(BOND)=89.061 E(ANGL)=63.434 | | E(DIHE)=10.053 E(IMPR)=7.789 E(VDW )=49.320 E(ELEC)=96.709 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=5.415 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5291.307 E(kin)=8773.331 temperature=494.671 | | Etotal =-14064.638 grad(E)=35.090 E(BOND)=3281.239 E(ANGL)=2460.199 | | E(DIHE)=1859.287 E(IMPR)=159.702 E(VDW )=1215.606 E(ELEC)=-23151.208 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=92.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=750.260 E(kin)=102.521 temperature=5.781 | | Etotal =715.869 grad(E)=0.769 E(BOND)=112.430 E(ANGL)=138.538 | | E(DIHE)=30.948 E(IMPR)=20.287 E(VDW )=541.358 E(ELEC)=1040.615 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=8.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4114.114 E(kin)=8891.793 temperature=501.351 | | Etotal =-13005.907 grad(E)=35.572 E(BOND)=3321.680 E(ANGL)=2611.425 | | E(DIHE)=1853.103 E(IMPR)=184.861 E(VDW )=582.997 E(ELEC)=-21673.342 | | E(HARM)=0.000 E(CDIH)=13.828 E(NCS )=0.000 E(NOE )=99.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4224.578 E(kin)=8830.925 temperature=497.919 | | Etotal =-13055.502 grad(E)=36.049 E(BOND)=3365.091 E(ANGL)=2634.953 | | E(DIHE)=1844.223 E(IMPR)=179.451 E(VDW )=615.254 E(ELEC)=-21809.814 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=96.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.709 E(kin)=85.184 temperature=4.803 | | Etotal =122.684 grad(E)=0.652 E(BOND)=79.249 E(ANGL)=71.037 | | E(DIHE)=12.120 E(IMPR)=9.724 E(VDW )=48.524 E(ELEC)=142.785 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5024.625 E(kin)=8787.730 temperature=495.483 | | Etotal =-13812.354 grad(E)=35.330 E(BOND)=3302.202 E(ANGL)=2503.888 | | E(DIHE)=1855.521 E(IMPR)=164.639 E(VDW )=1065.518 E(ELEC)=-22815.860 | | E(HARM)=0.000 E(CDIH)=18.368 E(NCS )=0.000 E(NOE )=93.369 | | 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 200 steps ----------------------- | E(kin)+E(total)=798.883 E(kin)=101.582 temperature=5.728 | | Etotal =760.957 grad(E)=0.850 E(BOND)=111.215 E(ANGL)=146.227 | | E(DIHE)=28.242 E(IMPR)=20.135 E(VDW )=536.627 E(ELEC)=1074.538 | | E(HARM)=0.000 E(CDIH)=5.127 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 775108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4056.154 E(kin)=8897.811 temperature=501.690 | | Etotal =-12953.965 grad(E)=35.534 E(BOND)=3392.960 E(ANGL)=2574.256 | | E(DIHE)=1871.400 E(IMPR)=180.269 E(VDW )=665.980 E(ELEC)=-21760.575 | | E(HARM)=0.000 E(CDIH)=18.138 E(NCS )=0.000 E(NOE )=103.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4059.413 E(kin)=8860.124 temperature=499.565 | | Etotal =-12919.537 grad(E)=36.231 E(BOND)=3392.935 E(ANGL)=2606.745 | | E(DIHE)=1852.351 E(IMPR)=182.944 E(VDW )=625.689 E(ELEC)=-21696.041 | | E(HARM)=0.000 E(CDIH)=22.084 E(NCS )=0.000 E(NOE )=93.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.234 E(kin)=74.679 temperature=4.211 | | Etotal =75.983 grad(E)=0.496 E(BOND)=72.005 E(ANGL)=74.843 | | E(DIHE)=22.152 E(IMPR)=7.719 E(VDW )=47.965 E(ELEC)=55.153 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=8.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4831.582 E(kin)=8802.209 temperature=496.299 | | Etotal =-13633.791 grad(E)=35.510 E(BOND)=3320.349 E(ANGL)=2524.459 | | E(DIHE)=1854.887 E(IMPR)=168.300 E(VDW )=977.552 E(ELEC)=-22591.896 | | E(HARM)=0.000 E(CDIH)=19.111 E(NCS )=0.000 E(NOE )=93.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=812.233 E(kin)=101.040 temperature=5.697 | | Etotal =769.376 grad(E)=0.870 E(BOND)=110.676 E(ANGL)=141.134 | | E(DIHE)=27.163 E(IMPR)=19.745 E(VDW )=511.651 E(ELEC)=1060.638 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=8.415 | | 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 766283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3873.385 E(kin)=8894.058 temperature=501.478 | | Etotal =-12767.442 grad(E)=35.898 E(BOND)=3457.742 E(ANGL)=2568.311 | | E(DIHE)=1865.361 E(IMPR)=178.600 E(VDW )=671.381 E(ELEC)=-21620.274 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=96.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3951.335 E(kin)=8845.553 temperature=498.743 | | Etotal =-12796.889 grad(E)=36.344 E(BOND)=3400.142 E(ANGL)=2622.016 | | E(DIHE)=1861.526 E(IMPR)=173.679 E(VDW )=657.576 E(ELEC)=-21629.187 | | E(HARM)=0.000 E(CDIH)=20.201 E(NCS )=0.000 E(NOE )=97.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.702 E(kin)=76.182 temperature=4.295 | | Etotal =88.993 grad(E)=0.465 E(BOND)=65.487 E(ANGL)=53.208 | | E(DIHE)=12.595 E(IMPR)=6.312 E(VDW )=26.999 E(ELEC)=76.259 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=9.048 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4684.874 E(kin)=8809.433 temperature=496.707 | | Etotal =-13494.307 grad(E)=35.649 E(BOND)=3333.648 E(ANGL)=2540.719 | | E(DIHE)=1855.994 E(IMPR)=169.197 E(VDW )=924.223 E(ELEC)=-22431.444 | | E(HARM)=0.000 E(CDIH)=19.293 E(NCS )=0.000 E(NOE )=94.065 | | 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 300 steps ----------------------- | E(kin)+E(total)=811.047 E(kin)=98.670 temperature=5.563 | | Etotal =769.338 grad(E)=0.873 E(BOND)=108.659 E(ANGL)=135.620 | | E(DIHE)=25.445 E(IMPR)=18.318 E(VDW )=482.180 E(ELEC)=1033.031 | | E(HARM)=0.000 E(CDIH)=5.448 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 761059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3915.228 E(kin)=8870.097 temperature=500.127 | | Etotal =-12785.325 grad(E)=35.967 E(BOND)=3383.457 E(ANGL)=2671.253 | | E(DIHE)=1835.690 E(IMPR)=191.773 E(VDW )=534.354 E(ELEC)=-21506.810 | | E(HARM)=0.000 E(CDIH)=10.218 E(NCS )=0.000 E(NOE )=94.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3911.186 E(kin)=8874.010 temperature=500.348 | | Etotal =-12785.196 grad(E)=36.314 E(BOND)=3403.424 E(ANGL)=2625.349 | | E(DIHE)=1840.175 E(IMPR)=179.529 E(VDW )=624.129 E(ELEC)=-21570.354 | | E(HARM)=0.000 E(CDIH)=17.128 E(NCS )=0.000 E(NOE )=95.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.595 E(kin)=56.469 temperature=3.184 | | Etotal =59.039 grad(E)=0.398 E(BOND)=74.497 E(ANGL)=52.987 | | E(DIHE)=11.063 E(IMPR)=7.479 E(VDW )=48.471 E(ELEC)=61.718 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4574.347 E(kin)=8818.658 temperature=497.227 | | Etotal =-13393.006 grad(E)=35.744 E(BOND)=3343.616 E(ANGL)=2552.809 | | E(DIHE)=1853.734 E(IMPR)=170.673 E(VDW )=881.352 E(ELEC)=-22308.432 | | E(HARM)=0.000 E(CDIH)=18.984 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 350 steps ----------------------- | E(kin)+E(total)=798.246 E(kin)=96.494 temperature=5.441 | | Etotal =754.584 grad(E)=0.855 E(BOND)=107.280 E(ANGL)=130.550 | | E(DIHE)=24.557 E(IMPR)=17.569 E(VDW )=458.963 E(ELEC)=1003.016 | | E(HARM)=0.000 E(CDIH)=5.559 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3870.511 E(kin)=8857.519 temperature=499.418 | | Etotal =-12728.030 grad(E)=36.441 E(BOND)=3490.707 E(ANGL)=2578.511 | | E(DIHE)=1817.147 E(IMPR)=182.295 E(VDW )=649.647 E(ELEC)=-21577.710 | | E(HARM)=0.000 E(CDIH)=25.096 E(NCS )=0.000 E(NOE )=106.278 | | 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)=-3842.054 E(kin)=8864.238 temperature=499.797 | | Etotal =-12706.291 grad(E)=36.356 E(BOND)=3412.397 E(ANGL)=2658.730 | | E(DIHE)=1825.798 E(IMPR)=179.306 E(VDW )=656.360 E(ELEC)=-21553.826 | | E(HARM)=0.000 E(CDIH)=19.834 E(NCS )=0.000 E(NOE )=95.110 | | 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)=34.092 E(kin)=60.400 temperature=3.406 | | Etotal =63.506 grad(E)=0.288 E(BOND)=78.190 E(ANGL)=43.800 | | E(DIHE)=5.411 E(IMPR)=7.833 E(VDW )=58.199 E(ELEC)=78.883 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=10.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4482.811 E(kin)=8824.356 temperature=497.548 | | Etotal =-13307.166 grad(E)=35.821 E(BOND)=3352.213 E(ANGL)=2566.049 | | E(DIHE)=1850.242 E(IMPR)=171.752 E(VDW )=853.228 E(ELEC)=-22214.106 | | E(HARM)=0.000 E(CDIH)=19.090 E(NCS )=0.000 E(NOE )=94.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=785.076 E(kin)=93.971 temperature=5.298 | | Etotal =741.825 grad(E)=0.831 E(BOND)=106.546 E(ANGL)=127.984 | | E(DIHE)=24.833 E(IMPR)=16.909 E(VDW )=436.206 E(ELEC)=971.259 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3794.653 E(kin)=8819.589 temperature=497.279 | | Etotal =-12614.242 grad(E)=36.549 E(BOND)=3470.774 E(ANGL)=2661.630 | | E(DIHE)=1816.214 E(IMPR)=181.965 E(VDW )=673.191 E(ELEC)=-21524.745 | | E(HARM)=0.000 E(CDIH)=20.173 E(NCS )=0.000 E(NOE )=86.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.625 E(kin)=8857.180 temperature=499.399 | | Etotal =-12686.806 grad(E)=36.321 E(BOND)=3394.515 E(ANGL)=2630.658 | | E(DIHE)=1824.540 E(IMPR)=183.162 E(VDW )=691.932 E(ELEC)=-21533.139 | | E(HARM)=0.000 E(CDIH)=20.124 E(NCS )=0.000 E(NOE )=101.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.884 E(kin)=51.252 temperature=2.890 | | Etotal =54.078 grad(E)=0.278 E(BOND)=82.804 E(ANGL)=46.272 | | E(DIHE)=11.314 E(IMPR)=4.015 E(VDW )=23.047 E(ELEC)=52.237 | | E(HARM)=0.000 E(CDIH)=5.487 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 450 steps ----------------------------- | E(kin)+E(total)=-4410.235 E(kin)=8828.003 temperature=497.754 | | Etotal =-13238.237 grad(E)=35.876 E(BOND)=3356.914 E(ANGL)=2573.228 | | E(DIHE)=1847.386 E(IMPR)=173.020 E(VDW )=835.306 E(ELEC)=-22138.443 | | E(HARM)=0.000 E(CDIH)=19.205 E(NCS )=0.000 E(NOE )=95.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=768.153 E(kin)=90.816 temperature=5.121 | | Etotal =726.288 grad(E)=0.804 E(BOND)=105.020 E(ANGL)=123.329 | | E(DIHE)=25.053 E(IMPR)=16.395 E(VDW )=414.443 E(ELEC)=940.548 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=9.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3718.640 E(kin)=8821.057 temperature=497.362 | | Etotal =-12539.697 grad(E)=36.568 E(BOND)=3498.542 E(ANGL)=2707.753 | | E(DIHE)=1822.312 E(IMPR)=187.191 E(VDW )=649.529 E(ELEC)=-21514.073 | | E(HARM)=0.000 E(CDIH)=25.243 E(NCS )=0.000 E(NOE )=83.804 | | 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)=-3779.244 E(kin)=8859.408 temperature=499.525 | | Etotal =-12638.653 grad(E)=36.280 E(BOND)=3380.854 E(ANGL)=2635.177 | | E(DIHE)=1838.024 E(IMPR)=175.260 E(VDW )=650.212 E(ELEC)=-21433.774 | | E(HARM)=0.000 E(CDIH)=19.261 E(NCS )=0.000 E(NOE )=96.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.697 E(kin)=67.777 temperature=3.822 | | Etotal =77.259 grad(E)=0.411 E(BOND)=84.460 E(ANGL)=46.789 | | E(DIHE)=7.213 E(IMPR)=8.419 E(VDW )=10.511 E(ELEC)=45.807 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=9.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4347.136 E(kin)=8831.143 temperature=497.931 | | Etotal =-13178.279 grad(E)=35.917 E(BOND)=3359.308 E(ANGL)=2579.422 | | E(DIHE)=1846.450 E(IMPR)=173.244 E(VDW )=816.797 E(ELEC)=-22067.976 | | E(HARM)=0.000 E(CDIH)=19.210 E(NCS )=0.000 E(NOE )=95.266 | | 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 500 steps ----------------------- | E(kin)+E(total)=752.981 E(kin)=89.281 temperature=5.034 | | Etotal =712.529 grad(E)=0.784 E(BOND)=103.399 E(ANGL)=119.387 | | E(DIHE)=24.041 E(IMPR)=15.794 E(VDW )=397.090 E(ELEC)=917.098 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3723.394 E(kin)=8867.280 temperature=499.968 | | Etotal =-12590.674 grad(E)=36.647 E(BOND)=3508.352 E(ANGL)=2653.361 | | E(DIHE)=1815.848 E(IMPR)=177.633 E(VDW )=611.466 E(ELEC)=-21449.261 | | E(HARM)=0.000 E(CDIH)=15.315 E(NCS )=0.000 E(NOE )=76.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3724.985 E(kin)=8870.427 temperature=500.146 | | Etotal =-12595.412 grad(E)=36.338 E(BOND)=3398.767 E(ANGL)=2673.933 | | E(DIHE)=1834.058 E(IMPR)=189.444 E(VDW )=644.437 E(ELEC)=-21451.354 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=96.282 | | 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)=19.480 E(kin)=54.810 temperature=3.090 | | Etotal =55.729 grad(E)=0.259 E(BOND)=70.738 E(ANGL)=53.112 | | E(DIHE)=8.603 E(IMPR)=8.045 E(VDW )=44.048 E(ELEC)=54.974 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=9.136 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4290.576 E(kin)=8834.715 temperature=498.132 | | Etotal =-13125.291 grad(E)=35.955 E(BOND)=3362.895 E(ANGL)=2588.014 | | E(DIHE)=1845.323 E(IMPR)=174.717 E(VDW )=801.128 E(ELEC)=-22011.919 | | E(HARM)=0.000 E(CDIH)=19.193 E(NCS )=0.000 E(NOE )=95.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=739.906 E(kin)=87.447 temperature=4.931 | | Etotal =699.930 grad(E)=0.761 E(BOND)=101.503 E(ANGL)=118.120 | | E(DIHE)=23.342 E(IMPR)=15.949 E(VDW )=382.070 E(ELEC)=892.359 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3807.772 E(kin)=8874.173 temperature=500.357 | | Etotal =-12681.946 grad(E)=36.290 E(BOND)=3436.366 E(ANGL)=2594.372 | | E(DIHE)=1816.649 E(IMPR)=172.313 E(VDW )=616.854 E(ELEC)=-21427.121 | | E(HARM)=0.000 E(CDIH)=13.249 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3777.504 E(kin)=8878.522 temperature=500.602 | | Etotal =-12656.026 grad(E)=36.321 E(BOND)=3388.783 E(ANGL)=2633.481 | | E(DIHE)=1831.561 E(IMPR)=177.948 E(VDW )=631.405 E(ELEC)=-21430.090 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=90.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.372 E(kin)=50.094 temperature=2.824 | | Etotal =53.136 grad(E)=0.229 E(BOND)=74.294 E(ANGL)=46.492 | | E(DIHE)=8.241 E(IMPR)=4.096 E(VDW )=21.803 E(ELEC)=39.128 | | E(HARM)=0.000 E(CDIH)=5.069 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4247.820 E(kin)=8838.365 temperature=498.338 | | Etotal =-13086.186 grad(E)=35.985 E(BOND)=3365.052 E(ANGL)=2591.803 | | E(DIHE)=1844.176 E(IMPR)=174.986 E(VDW )=786.984 E(ELEC)=-21963.434 | | E(HARM)=0.000 E(CDIH)=19.267 E(NCS )=0.000 E(NOE )=94.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=722.500 E(kin)=85.822 temperature=4.839 | | Etotal =682.740 grad(E)=0.738 E(BOND)=99.777 E(ANGL)=114.576 | | E(DIHE)=22.794 E(IMPR)=15.341 E(VDW )=368.854 E(ELEC)=869.444 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=9.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3783.631 E(kin)=8816.438 temperature=497.102 | | Etotal =-12600.069 grad(E)=36.495 E(BOND)=3461.645 E(ANGL)=2639.740 | | E(DIHE)=1823.152 E(IMPR)=165.225 E(VDW )=752.149 E(ELEC)=-21541.053 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=88.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3784.145 E(kin)=8863.080 temperature=499.732 | | Etotal =-12647.225 grad(E)=36.304 E(BOND)=3398.964 E(ANGL)=2618.886 | | E(DIHE)=1826.534 E(IMPR)=175.027 E(VDW )=681.575 E(ELEC)=-21459.812 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=95.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.830 E(kin)=51.442 temperature=2.900 | | Etotal =49.285 grad(E)=0.205 E(BOND)=74.020 E(ANGL)=40.699 | | E(DIHE)=8.664 E(IMPR)=11.027 E(VDW )=48.650 E(ELEC)=82.279 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=5.567 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4212.153 E(kin)=8840.266 temperature=498.445 | | Etotal =-13052.419 grad(E)=36.010 E(BOND)=3367.661 E(ANGL)=2593.887 | | E(DIHE)=1842.819 E(IMPR)=174.989 E(VDW )=778.876 E(ELEC)=-21924.693 | | E(HARM)=0.000 E(CDIH)=19.041 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 650 steps ----------------------- | E(kin)+E(total)=705.079 E(kin)=83.939 temperature=4.733 | | Etotal =666.443 grad(E)=0.717 E(BOND)=98.452 E(ANGL)=110.893 | | E(DIHE)=22.527 E(IMPR)=15.053 E(VDW )=355.751 E(ELEC)=846.354 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=8.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3873.787 E(kin)=8868.615 temperature=500.044 | | Etotal =-12742.401 grad(E)=36.534 E(BOND)=3395.037 E(ANGL)=2633.423 | | E(DIHE)=1819.626 E(IMPR)=190.567 E(VDW )=677.576 E(ELEC)=-21571.420 | | E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=95.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.026 E(kin)=8881.427 temperature=500.766 | | Etotal =-12675.453 grad(E)=36.172 E(BOND)=3379.723 E(ANGL)=2650.699 | | E(DIHE)=1820.402 E(IMPR)=186.628 E(VDW )=762.891 E(ELEC)=-21588.264 | | E(HARM)=0.000 E(CDIH)=20.659 E(NCS )=0.000 E(NOE )=91.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.490 E(kin)=45.902 temperature=2.588 | | Etotal =70.651 grad(E)=0.175 E(BOND)=73.293 E(ANGL)=45.433 | | E(DIHE)=9.260 E(IMPR)=11.452 E(VDW )=27.613 E(ELEC)=56.755 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=8.887 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4182.287 E(kin)=8843.206 temperature=498.611 | | Etotal =-13025.493 grad(E)=36.022 E(BOND)=3368.522 E(ANGL)=2597.945 | | E(DIHE)=1841.218 E(IMPR)=175.820 E(VDW )=777.734 E(ELEC)=-21900.663 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=94.774 | | 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 700 steps ----------------------- | E(kin)+E(total)=688.034 E(kin)=82.495 temperature=4.651 | | Etotal =649.772 grad(E)=0.694 E(BOND)=96.922 E(ANGL)=108.538 | | E(DIHE)=22.598 E(IMPR)=15.125 E(VDW )=342.914 E(ELEC)=820.297 | | E(HARM)=0.000 E(CDIH)=5.454 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 748147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3802.384 E(kin)=8865.507 temperature=499.868 | | Etotal =-12667.891 grad(E)=36.423 E(BOND)=3343.176 E(ANGL)=2653.905 | | E(DIHE)=1825.351 E(IMPR)=179.641 E(VDW )=694.589 E(ELEC)=-21482.402 | | E(HARM)=0.000 E(CDIH)=22.320 E(NCS )=0.000 E(NOE )=95.531 | | 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)=-3860.248 E(kin)=8858.525 temperature=499.475 | | Etotal =-12718.773 grad(E)=36.118 E(BOND)=3367.274 E(ANGL)=2622.886 | | E(DIHE)=1817.921 E(IMPR)=185.031 E(VDW )=710.427 E(ELEC)=-21544.850 | | E(HARM)=0.000 E(CDIH)=21.388 E(NCS )=0.000 E(NOE )=101.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.151 E(kin)=43.304 temperature=2.442 | | Etotal =56.327 grad(E)=0.218 E(BOND)=77.324 E(ANGL)=45.074 | | E(DIHE)=7.431 E(IMPR)=7.741 E(VDW )=38.870 E(ELEC)=54.051 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=9.262 | | 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)=-4160.818 E(kin)=8844.228 temperature=498.669 | | Etotal =-13005.045 grad(E)=36.028 E(BOND)=3368.439 E(ANGL)=2599.607 | | E(DIHE)=1839.665 E(IMPR)=176.435 E(VDW )=773.247 E(ELEC)=-21876.942 | | E(HARM)=0.000 E(CDIH)=19.305 E(NCS )=0.000 E(NOE )=95.199 | | 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 750 steps ----------------------- | E(kin)+E(total)=669.602 E(kin)=80.569 temperature=4.543 | | Etotal =632.552 grad(E)=0.673 E(BOND)=95.741 E(ANGL)=105.684 | | E(DIHE)=22.673 E(IMPR)=14.926 E(VDW )=331.863 E(ELEC)=797.559 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=9.144 | | 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 749736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3701.489 E(kin)=8951.356 temperature=504.709 | | Etotal =-12652.846 grad(E)=35.666 E(BOND)=3224.560 E(ANGL)=2636.148 | | E(DIHE)=1791.802 E(IMPR)=186.834 E(VDW )=583.331 E(ELEC)=-21194.161 | | E(HARM)=0.000 E(CDIH)=17.234 E(NCS )=0.000 E(NOE )=101.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3795.078 E(kin)=8855.179 temperature=499.286 | | Etotal =-12650.256 grad(E)=36.189 E(BOND)=3372.797 E(ANGL)=2640.312 | | E(DIHE)=1799.345 E(IMPR)=189.316 E(VDW )=706.620 E(ELEC)=-21476.393 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=98.154 | | 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)=46.242 E(kin)=62.536 temperature=3.526 | | Etotal =82.591 grad(E)=0.345 E(BOND)=79.473 E(ANGL)=40.290 | | E(DIHE)=12.440 E(IMPR)=6.174 E(VDW )=44.259 E(ELEC)=110.218 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=11.138 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4137.959 E(kin)=8844.912 temperature=498.707 | | Etotal =-12982.871 grad(E)=36.038 E(BOND)=3368.712 E(ANGL)=2602.151 | | E(DIHE)=1837.145 E(IMPR)=177.240 E(VDW )=769.083 E(ELEC)=-21851.908 | | E(HARM)=0.000 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=95.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=654.458 E(kin)=79.606 temperature=4.488 | | Etotal =618.802 grad(E)=0.658 E(BOND)=94.812 E(ANGL)=103.294 | | E(DIHE)=24.226 E(IMPR)=14.865 E(VDW )=321.920 E(ELEC)=778.784 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=9.309 | | 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 752033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3784.723 E(kin)=8857.764 temperature=499.432 | | Etotal =-12642.487 grad(E)=36.247 E(BOND)=3410.766 E(ANGL)=2606.493 | | E(DIHE)=1795.920 E(IMPR)=186.453 E(VDW )=588.596 E(ELEC)=-21325.383 | | E(HARM)=0.000 E(CDIH)=19.668 E(NCS )=0.000 E(NOE )=75.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3734.300 E(kin)=8877.427 temperature=500.541 | | Etotal =-12611.727 grad(E)=36.299 E(BOND)=3375.819 E(ANGL)=2633.975 | | E(DIHE)=1793.276 E(IMPR)=186.731 E(VDW )=570.963 E(ELEC)=-21283.641 | | E(HARM)=0.000 E(CDIH)=19.309 E(NCS )=0.000 E(NOE )=91.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.951 E(kin)=49.332 temperature=2.782 | | Etotal =66.368 grad(E)=0.208 E(BOND)=66.015 E(ANGL)=43.277 | | E(DIHE)=8.941 E(IMPR)=6.738 E(VDW )=21.076 E(ELEC)=63.366 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4114.214 E(kin)=8846.825 temperature=498.815 | | Etotal =-12961.039 grad(E)=36.053 E(BOND)=3369.130 E(ANGL)=2604.023 | | E(DIHE)=1834.564 E(IMPR)=177.798 E(VDW )=757.429 E(ELEC)=-21818.480 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=95.175 | | 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 850 steps ----------------------- | E(kin)+E(total)=642.083 E(kin)=78.524 temperature=4.427 | | Etotal =606.858 grad(E)=0.644 E(BOND)=93.379 E(ANGL)=101.036 | | E(DIHE)=25.761 E(IMPR)=14.684 E(VDW )=315.810 E(ELEC)=767.425 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3733.339 E(kin)=8909.293 temperature=502.337 | | Etotal =-12642.633 grad(E)=36.165 E(BOND)=3300.689 E(ANGL)=2572.924 | | E(DIHE)=1805.784 E(IMPR)=196.174 E(VDW )=652.012 E(ELEC)=-21290.131 | | E(HARM)=0.000 E(CDIH)=13.695 E(NCS )=0.000 E(NOE )=106.221 | | 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)=-3802.806 E(kin)=8862.173 temperature=499.680 | | Etotal =-12664.978 grad(E)=36.243 E(BOND)=3373.599 E(ANGL)=2609.783 | | E(DIHE)=1802.397 E(IMPR)=186.938 E(VDW )=676.971 E(ELEC)=-21426.719 | | E(HARM)=0.000 E(CDIH)=17.474 E(NCS )=0.000 E(NOE )=94.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.919 E(kin)=63.980 temperature=3.607 | | Etotal =80.163 grad(E)=0.282 E(BOND)=60.818 E(ANGL)=54.291 | | E(DIHE)=7.869 E(IMPR)=6.831 E(VDW )=31.047 E(ELEC)=77.232 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=10.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4096.914 E(kin)=8847.677 temperature=498.863 | | Etotal =-12944.591 grad(E)=36.064 E(BOND)=3369.378 E(ANGL)=2604.343 | | E(DIHE)=1832.777 E(IMPR)=178.306 E(VDW )=752.959 E(ELEC)=-21796.716 | | E(HARM)=0.000 E(CDIH)=19.219 E(NCS )=0.000 E(NOE )=95.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=628.167 E(kin)=77.867 temperature=4.390 | | Etotal =593.947 grad(E)=0.630 E(BOND)=91.879 E(ANGL)=99.028 | | E(DIHE)=26.163 E(IMPR)=14.513 E(VDW )=307.552 E(ELEC)=751.403 | | E(HARM)=0.000 E(CDIH)=5.264 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 757399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3774.411 E(kin)=8858.122 temperature=499.452 | | Etotal =-12632.533 grad(E)=36.629 E(BOND)=3333.251 E(ANGL)=2640.217 | | E(DIHE)=1816.416 E(IMPR)=188.414 E(VDW )=632.601 E(ELEC)=-21343.223 | | E(HARM)=0.000 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=80.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3744.197 E(kin)=8874.846 temperature=500.395 | | Etotal =-12619.043 grad(E)=36.253 E(BOND)=3365.650 E(ANGL)=2656.606 | | E(DIHE)=1806.212 E(IMPR)=197.439 E(VDW )=609.226 E(ELEC)=-21358.287 | | E(HARM)=0.000 E(CDIH)=19.213 E(NCS )=0.000 E(NOE )=84.898 | | 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)=35.779 E(kin)=55.838 temperature=3.148 | | Etotal =64.618 grad(E)=0.259 E(BOND)=68.779 E(ANGL)=49.024 | | E(DIHE)=12.154 E(IMPR)=6.019 E(VDW )=21.598 E(ELEC)=49.206 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=9.006 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-4078.350 E(kin)=8849.107 temperature=498.944 | | Etotal =-12927.457 grad(E)=36.074 E(BOND)=3369.182 E(ANGL)=2607.094 | | E(DIHE)=1831.379 E(IMPR)=179.313 E(VDW )=745.394 E(ELEC)=-21773.640 | | E(HARM)=0.000 E(CDIH)=19.219 E(NCS )=0.000 E(NOE )=94.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=616.519 E(kin)=77.104 temperature=4.347 | | Etotal =582.846 grad(E)=0.618 E(BOND)=90.813 E(ANGL)=97.740 | | E(DIHE)=26.295 E(IMPR)=14.822 E(VDW )=301.105 E(ELEC)=737.972 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=9.564 | | 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 759948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3675.643 E(kin)=9017.189 temperature=508.421 | | Etotal =-12692.832 grad(E)=35.606 E(BOND)=3252.731 E(ANGL)=2610.973 | | E(DIHE)=1828.754 E(IMPR)=164.061 E(VDW )=663.737 E(ELEC)=-21308.970 | | E(HARM)=0.000 E(CDIH)=21.042 E(NCS )=0.000 E(NOE )=74.841 | | 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)=-3699.809 E(kin)=8857.017 temperature=499.390 | | Etotal =-12556.826 grad(E)=36.240 E(BOND)=3365.804 E(ANGL)=2640.839 | | E(DIHE)=1829.252 E(IMPR)=177.359 E(VDW )=688.601 E(ELEC)=-21365.209 | | E(HARM)=0.000 E(CDIH)=21.167 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.790 E(kin)=63.910 temperature=3.603 | | Etotal =69.870 grad(E)=0.317 E(BOND)=68.832 E(ANGL)=36.553 | | E(DIHE)=9.455 E(IMPR)=5.968 E(VDW )=25.217 E(ELEC)=68.485 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=7.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4059.423 E(kin)=8849.503 temperature=498.966 | | Etotal =-12908.925 grad(E)=36.082 E(BOND)=3369.013 E(ANGL)=2608.781 | | E(DIHE)=1831.273 E(IMPR)=179.215 E(VDW )=742.554 E(ELEC)=-21753.219 | | E(HARM)=0.000 E(CDIH)=19.317 E(NCS )=0.000 E(NOE )=94.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=606.636 E(kin)=76.518 temperature=4.314 | | Etotal =574.015 grad(E)=0.608 E(BOND)=89.845 E(ANGL)=95.898 | | E(DIHE)=25.720 E(IMPR)=14.515 E(VDW )=293.796 E(ELEC)=724.935 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=9.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3843.874 E(kin)=8887.502 temperature=501.109 | | Etotal =-12731.376 grad(E)=35.668 E(BOND)=3295.705 E(ANGL)=2600.457 | | E(DIHE)=1819.616 E(IMPR)=203.088 E(VDW )=618.211 E(ELEC)=-21370.962 | | E(HARM)=0.000 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=85.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3784.390 E(kin)=8884.769 temperature=500.955 | | Etotal =-12669.159 grad(E)=36.089 E(BOND)=3353.879 E(ANGL)=2622.934 | | E(DIHE)=1815.856 E(IMPR)=190.231 E(VDW )=654.478 E(ELEC)=-21414.292 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=91.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.414 E(kin)=59.134 temperature=3.334 | | Etotal =71.925 grad(E)=0.322 E(BOND)=60.593 E(ANGL)=42.707 | | E(DIHE)=11.024 E(IMPR)=7.843 E(VDW )=18.770 E(ELEC)=59.757 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=7.793 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4046.326 E(kin)=8851.182 temperature=499.061 | | Etotal =-12897.508 grad(E)=36.082 E(BOND)=3368.292 E(ANGL)=2609.455 | | E(DIHE)=1830.539 E(IMPR)=179.740 E(VDW )=738.360 E(ELEC)=-21737.080 | | E(HARM)=0.000 E(CDIH)=19.164 E(NCS )=0.000 E(NOE )=94.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=595.016 E(kin)=76.152 temperature=4.294 | | Etotal =562.723 grad(E)=0.597 E(BOND)=88.730 E(ANGL)=94.098 | | E(DIHE)=25.428 E(IMPR)=14.460 E(VDW )=287.358 E(ELEC)=711.256 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3929.288 E(kin)=8819.239 temperature=497.260 | | Etotal =-12748.527 grad(E)=36.120 E(BOND)=3275.646 E(ANGL)=2694.584 | | E(DIHE)=1815.840 E(IMPR)=183.028 E(VDW )=621.167 E(ELEC)=-21453.923 | | E(HARM)=0.000 E(CDIH)=14.033 E(NCS )=0.000 E(NOE )=101.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3868.260 E(kin)=8879.668 temperature=500.667 | | Etotal =-12747.928 grad(E)=35.962 E(BOND)=3331.767 E(ANGL)=2634.302 | | E(DIHE)=1807.309 E(IMPR)=191.293 E(VDW )=653.773 E(ELEC)=-21472.899 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=88.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.676 E(kin)=50.210 temperature=2.831 | | Etotal =58.804 grad(E)=0.322 E(BOND)=57.549 E(ANGL)=34.583 | | E(DIHE)=8.339 E(IMPR)=8.291 E(VDW )=52.953 E(ELEC)=67.624 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=5.240 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-4038.232 E(kin)=8852.477 temperature=499.134 | | Etotal =-12890.709 grad(E)=36.077 E(BOND)=3366.632 E(ANGL)=2610.585 | | E(DIHE)=1829.483 E(IMPR)=180.265 E(VDW )=734.515 E(ELEC)=-21725.071 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=93.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=582.546 E(kin)=75.401 temperature=4.251 | | Etotal =550.810 grad(E)=0.588 E(BOND)=87.884 E(ANGL)=92.375 | | E(DIHE)=25.373 E(IMPR)=14.439 E(VDW )=281.530 E(ELEC)=697.228 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=9.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3814.565 E(kin)=8856.726 temperature=499.373 | | Etotal =-12671.291 grad(E)=36.101 E(BOND)=3299.931 E(ANGL)=2661.415 | | E(DIHE)=1796.242 E(IMPR)=177.467 E(VDW )=625.540 E(ELEC)=-21367.102 | | E(HARM)=0.000 E(CDIH)=28.739 E(NCS )=0.000 E(NOE )=106.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3874.149 E(kin)=8854.243 temperature=499.233 | | Etotal =-12728.392 grad(E)=35.945 E(BOND)=3318.379 E(ANGL)=2612.317 | | E(DIHE)=1811.117 E(IMPR)=182.158 E(VDW )=632.522 E(ELEC)=-21407.307 | | E(HARM)=0.000 E(CDIH)=23.506 E(NCS )=0.000 E(NOE )=98.917 | | 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)=33.275 E(kin)=29.571 temperature=1.667 | | Etotal =43.488 grad(E)=0.136 E(BOND)=58.996 E(ANGL)=27.390 | | E(DIHE)=7.358 E(IMPR)=6.160 E(VDW )=20.080 E(ELEC)=63.701 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4031.098 E(kin)=8852.554 temperature=499.138 | | Etotal =-12883.652 grad(E)=36.071 E(BOND)=3364.534 E(ANGL)=2610.660 | | E(DIHE)=1828.684 E(IMPR)=180.347 E(VDW )=730.081 E(ELEC)=-21711.255 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=93.994 | | 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 1150 steps ----------------------- | E(kin)+E(total)=570.765 E(kin)=74.002 temperature=4.172 | | Etotal =539.795 grad(E)=0.576 E(BOND)=87.384 E(ANGL)=90.525 | | E(DIHE)=25.143 E(IMPR)=14.185 E(VDW )=276.158 E(ELEC)=685.103 | | E(HARM)=0.000 E(CDIH)=5.448 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 765948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3854.941 E(kin)=8855.388 temperature=499.298 | | Etotal =-12710.328 grad(E)=35.932 E(BOND)=3347.957 E(ANGL)=2695.895 | | E(DIHE)=1796.320 E(IMPR)=195.694 E(VDW )=605.267 E(ELEC)=-21463.898 | | E(HARM)=0.000 E(CDIH)=12.980 E(NCS )=0.000 E(NOE )=99.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.387 E(kin)=8872.649 temperature=500.271 | | Etotal =-12684.036 grad(E)=36.002 E(BOND)=3323.355 E(ANGL)=2620.882 | | E(DIHE)=1805.196 E(IMPR)=193.505 E(VDW )=665.210 E(ELEC)=-21411.377 | | E(HARM)=0.000 E(CDIH)=18.288 E(NCS )=0.000 E(NOE )=100.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.446 E(kin)=51.500 temperature=2.904 | | Etotal =62.655 grad(E)=0.198 E(BOND)=59.273 E(ANGL)=35.899 | | E(DIHE)=15.108 E(IMPR)=5.372 E(VDW )=38.733 E(ELEC)=37.578 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4021.943 E(kin)=8853.391 temperature=499.185 | | Etotal =-12875.334 grad(E)=36.068 E(BOND)=3362.818 E(ANGL)=2611.086 | | E(DIHE)=1827.706 E(IMPR)=180.895 E(VDW )=727.378 E(ELEC)=-21698.761 | | E(HARM)=0.000 E(CDIH)=19.261 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 1200 steps ----------------------- | E(kin)+E(total)=560.527 E(kin)=73.312 temperature=4.134 | | Etotal =530.087 grad(E)=0.566 E(BOND)=86.786 E(ANGL)=88.945 | | E(DIHE)=25.246 E(IMPR)=14.176 E(VDW )=270.769 E(ELEC)=673.394 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=9.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3728.545 E(kin)=8875.399 temperature=500.426 | | Etotal =-12603.944 grad(E)=36.144 E(BOND)=3367.084 E(ANGL)=2717.644 | | E(DIHE)=1804.078 E(IMPR)=194.556 E(VDW )=679.436 E(ELEC)=-21484.748 | | E(HARM)=0.000 E(CDIH)=19.666 E(NCS )=0.000 E(NOE )=98.339 | | 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)=-3774.417 E(kin)=8853.251 temperature=499.177 | | Etotal =-12627.668 grad(E)=36.015 E(BOND)=3324.535 E(ANGL)=2659.795 | | E(DIHE)=1816.355 E(IMPR)=188.069 E(VDW )=652.294 E(ELEC)=-21383.817 | | E(HARM)=0.000 E(CDIH)=18.822 E(NCS )=0.000 E(NOE )=96.279 | | 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)=52.347 E(kin)=36.269 temperature=2.045 | | Etotal =55.669 grad(E)=0.108 E(BOND)=46.685 E(ANGL)=36.580 | | E(DIHE)=10.059 E(IMPR)=6.159 E(VDW )=22.233 E(ELEC)=57.292 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=7.628 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4012.042 E(kin)=8853.385 temperature=499.185 | | Etotal =-12865.428 grad(E)=36.066 E(BOND)=3361.287 E(ANGL)=2613.034 | | E(DIHE)=1827.252 E(IMPR)=181.182 E(VDW )=724.374 E(ELEC)=-21686.163 | | E(HARM)=0.000 E(CDIH)=19.244 E(NCS )=0.000 E(NOE )=94.362 | | 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 1250 steps ----------------------- | E(kin)+E(total)=551.440 E(kin)=72.196 temperature=4.071 | | Etotal =521.758 grad(E)=0.555 E(BOND)=85.872 E(ANGL)=87.974 | | E(DIHE)=24.917 E(IMPR)=14.015 E(VDW )=265.743 E(ELEC)=662.767 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=9.459 | | 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 767859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3779.700 E(kin)=8849.622 temperature=498.973 | | Etotal =-12629.322 grad(E)=35.969 E(BOND)=3390.103 E(ANGL)=2647.405 | | E(DIHE)=1820.246 E(IMPR)=184.142 E(VDW )=680.954 E(ELEC)=-21472.955 | | E(HARM)=0.000 E(CDIH)=14.385 E(NCS )=0.000 E(NOE )=106.398 | | 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)=-3757.558 E(kin)=8873.155 temperature=500.300 | | Etotal =-12630.712 grad(E)=36.018 E(BOND)=3318.161 E(ANGL)=2667.613 | | E(DIHE)=1810.035 E(IMPR)=193.589 E(VDW )=709.590 E(ELEC)=-21446.784 | | E(HARM)=0.000 E(CDIH)=18.935 E(NCS )=0.000 E(NOE )=98.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.586 E(kin)=47.200 temperature=2.661 | | Etotal =44.837 grad(E)=0.139 E(BOND)=64.126 E(ANGL)=42.301 | | E(DIHE)=5.520 E(IMPR)=9.414 E(VDW )=24.323 E(ELEC)=46.462 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=9.694 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4002.254 E(kin)=8854.146 temperature=499.228 | | Etotal =-12856.400 grad(E)=36.064 E(BOND)=3359.628 E(ANGL)=2615.133 | | E(DIHE)=1826.589 E(IMPR)=181.659 E(VDW )=723.806 E(ELEC)=-21676.956 | | E(HARM)=0.000 E(CDIH)=19.232 E(NCS )=0.000 E(NOE )=94.508 | | 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 1300 steps ----------------------- | E(kin)+E(total)=542.952 E(kin)=71.498 temperature=4.031 | | Etotal =513.689 grad(E)=0.545 E(BOND)=85.542 E(ANGL)=87.297 | | E(DIHE)=24.680 E(IMPR)=14.070 E(VDW )=260.642 E(ELEC)=651.589 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=9.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3692.737 E(kin)=8829.261 temperature=497.825 | | Etotal =-12521.998 grad(E)=36.169 E(BOND)=3406.734 E(ANGL)=2641.012 | | E(DIHE)=1824.605 E(IMPR)=184.154 E(VDW )=621.006 E(ELEC)=-21316.984 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=101.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3765.309 E(kin)=8856.727 temperature=499.373 | | Etotal =-12622.036 grad(E)=35.918 E(BOND)=3319.597 E(ANGL)=2652.630 | | E(DIHE)=1814.012 E(IMPR)=184.220 E(VDW )=691.288 E(ELEC)=-21395.580 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=96.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.488 E(kin)=37.022 temperature=2.087 | | Etotal =51.051 grad(E)=0.107 E(BOND)=47.903 E(ANGL)=40.321 | | E(DIHE)=7.269 E(IMPR)=5.150 E(VDW )=39.810 E(ELEC)=81.791 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3993.479 E(kin)=8854.241 temperature=499.233 | | Etotal =-12847.720 grad(E)=36.059 E(BOND)=3358.146 E(ANGL)=2616.522 | | E(DIHE)=1826.124 E(IMPR)=181.754 E(VDW )=722.601 E(ELEC)=-21666.535 | | E(HARM)=0.000 E(CDIH)=19.104 E(NCS )=0.000 E(NOE )=94.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=534.705 E(kin)=70.524 temperature=3.976 | | Etotal =506.121 grad(E)=0.536 E(BOND)=84.785 E(ANGL)=86.307 | | E(DIHE)=24.375 E(IMPR)=13.851 E(VDW )=255.958 E(ELEC)=641.806 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3775.908 E(kin)=8905.124 temperature=502.102 | | Etotal =-12681.032 grad(E)=35.946 E(BOND)=3265.541 E(ANGL)=2705.379 | | E(DIHE)=1823.757 E(IMPR)=165.947 E(VDW )=685.321 E(ELEC)=-21429.558 | | E(HARM)=0.000 E(CDIH)=15.162 E(NCS )=0.000 E(NOE )=87.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3709.317 E(kin)=8881.551 temperature=500.773 | | Etotal =-12590.868 grad(E)=35.955 E(BOND)=3297.389 E(ANGL)=2652.585 | | E(DIHE)=1826.885 E(IMPR)=189.434 E(VDW )=639.175 E(ELEC)=-21304.942 | | E(HARM)=0.000 E(CDIH)=20.253 E(NCS )=0.000 E(NOE )=88.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.128 E(kin)=53.441 temperature=3.013 | | Etotal =63.741 grad(E)=0.297 E(BOND)=54.849 E(ANGL)=33.053 | | E(DIHE)=8.706 E(IMPR)=7.913 E(VDW )=27.126 E(ELEC)=49.967 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=6.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3983.330 E(kin)=8855.217 temperature=499.288 | | Etotal =-12838.547 grad(E)=36.055 E(BOND)=3355.976 E(ANGL)=2617.810 | | E(DIHE)=1826.151 E(IMPR)=182.029 E(VDW )=719.622 E(ELEC)=-21653.621 | | E(HARM)=0.000 E(CDIH)=19.145 E(NCS )=0.000 E(NOE )=94.342 | | 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 1400 steps ----------------------- | E(kin)+E(total)=527.732 E(kin)=70.169 temperature=3.956 | | Etotal =499.427 grad(E)=0.529 E(BOND)=84.654 E(ANGL)=85.245 | | E(DIHE)=23.993 E(IMPR)=13.757 E(VDW )=251.875 E(ELEC)=633.874 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=9.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3734.266 E(kin)=8874.383 temperature=500.369 | | Etotal =-12608.649 grad(E)=35.946 E(BOND)=3349.084 E(ANGL)=2581.788 | | E(DIHE)=1819.662 E(IMPR)=175.260 E(VDW )=642.708 E(ELEC)=-21294.399 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=96.217 | | 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)=-3779.651 E(kin)=8861.519 temperature=499.644 | | Etotal =-12641.171 grad(E)=35.862 E(BOND)=3286.010 E(ANGL)=2612.969 | | E(DIHE)=1815.457 E(IMPR)=181.364 E(VDW )=641.705 E(ELEC)=-21288.748 | | E(HARM)=0.000 E(CDIH)=20.141 E(NCS )=0.000 E(NOE )=89.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.944 E(kin)=51.992 temperature=2.932 | | Etotal =55.889 grad(E)=0.239 E(BOND)=45.180 E(ANGL)=43.433 | | E(DIHE)=7.363 E(IMPR)=9.042 E(VDW )=48.780 E(ELEC)=43.113 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=5.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3976.307 E(kin)=8855.434 temperature=499.301 | | Etotal =-12831.741 grad(E)=36.048 E(BOND)=3353.563 E(ANGL)=2617.643 | | E(DIHE)=1825.782 E(IMPR)=182.006 E(VDW )=716.935 E(ELEC)=-21641.039 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=94.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=519.903 E(kin)=69.631 temperature=3.926 | | Etotal =492.170 grad(E)=0.523 E(BOND)=84.573 E(ANGL)=84.154 | | E(DIHE)=23.696 E(IMPR)=13.622 E(VDW )=248.067 E(ELEC)=626.448 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=9.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3790.403 E(kin)=8866.770 temperature=499.940 | | Etotal =-12657.173 grad(E)=35.630 E(BOND)=3308.273 E(ANGL)=2630.958 | | E(DIHE)=1827.137 E(IMPR)=166.462 E(VDW )=659.295 E(ELEC)=-21364.431 | | E(HARM)=0.000 E(CDIH)=13.999 E(NCS )=0.000 E(NOE )=101.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.794 E(kin)=8873.789 temperature=500.335 | | Etotal =-12615.584 grad(E)=35.911 E(BOND)=3304.540 E(ANGL)=2642.184 | | E(DIHE)=1813.572 E(IMPR)=173.598 E(VDW )=708.024 E(ELEC)=-21370.665 | | E(HARM)=0.000 E(CDIH)=20.022 E(NCS )=0.000 E(NOE )=93.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.830 E(kin)=40.773 temperature=2.299 | | Etotal =50.519 grad(E)=0.250 E(BOND)=46.733 E(ANGL)=39.884 | | E(DIHE)=7.698 E(IMPR)=10.997 E(VDW )=31.877 E(ELEC)=51.452 | | E(HARM)=0.000 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=13.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3968.490 E(kin)=8856.046 temperature=499.335 | | Etotal =-12824.535 grad(E)=36.044 E(BOND)=3351.929 E(ANGL)=2618.461 | | E(DIHE)=1825.375 E(IMPR)=181.725 E(VDW )=716.638 E(ELEC)=-21632.026 | | E(HARM)=0.000 E(CDIH)=19.207 E(NCS )=0.000 E(NOE )=94.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=512.916 E(kin)=68.943 temperature=3.887 | | Etotal =485.538 grad(E)=0.517 E(BOND)=84.050 E(ANGL)=83.176 | | E(DIHE)=23.443 E(IMPR)=13.627 E(VDW )=243.972 E(ELEC)=617.899 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=9.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3753.380 E(kin)=8768.151 temperature=494.379 | | Etotal =-12521.531 grad(E)=36.258 E(BOND)=3386.686 E(ANGL)=2659.312 | | E(DIHE)=1798.790 E(IMPR)=171.162 E(VDW )=703.594 E(ELEC)=-21347.619 | | E(HARM)=0.000 E(CDIH)=16.657 E(NCS )=0.000 E(NOE )=89.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.436 E(kin)=8862.463 temperature=499.697 | | Etotal =-12604.899 grad(E)=35.889 E(BOND)=3295.177 E(ANGL)=2638.365 | | E(DIHE)=1813.453 E(IMPR)=177.082 E(VDW )=733.853 E(ELEC)=-21374.616 | | E(HARM)=0.000 E(CDIH)=20.245 E(NCS )=0.000 E(NOE )=91.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.519 E(kin)=47.350 temperature=2.670 | | Etotal =47.111 grad(E)=0.253 E(BOND)=47.660 E(ANGL)=41.816 | | E(DIHE)=8.815 E(IMPR)=8.290 E(VDW )=38.321 E(ELEC)=37.591 | | E(HARM)=0.000 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=10.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3961.197 E(kin)=8856.253 temperature=499.347 | | Etotal =-12817.450 grad(E)=36.039 E(BOND)=3350.098 E(ANGL)=2619.103 | | E(DIHE)=1824.990 E(IMPR)=181.576 E(VDW )=717.193 E(ELEC)=-21623.723 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=94.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=506.165 E(kin)=68.362 temperature=3.855 | | Etotal =479.291 grad(E)=0.511 E(BOND)=83.728 E(ANGL)=82.243 | | E(DIHE)=23.211 E(IMPR)=13.513 E(VDW )=240.123 E(ELEC)=609.588 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=9.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3779.788 E(kin)=8773.816 temperature=494.699 | | Etotal =-12553.603 grad(E)=36.088 E(BOND)=3346.516 E(ANGL)=2634.200 | | E(DIHE)=1804.472 E(IMPR)=167.420 E(VDW )=532.195 E(ELEC)=-21133.847 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=74.873 | | 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)=-3750.051 E(kin)=8870.955 temperature=500.176 | | Etotal =-12621.006 grad(E)=35.848 E(BOND)=3287.714 E(ANGL)=2632.314 | | E(DIHE)=1809.402 E(IMPR)=171.216 E(VDW )=592.904 E(ELEC)=-21229.221 | | E(HARM)=0.000 E(CDIH)=20.222 E(NCS )=0.000 E(NOE )=94.443 | | 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)=20.803 E(kin)=55.578 temperature=3.134 | | Etotal =55.783 grad(E)=0.223 E(BOND)=39.506 E(ANGL)=39.633 | | E(DIHE)=12.442 E(IMPR)=4.913 E(VDW )=63.695 E(ELEC)=57.836 | | E(HARM)=0.000 E(CDIH)=4.230 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3954.599 E(kin)=8856.712 temperature=499.373 | | Etotal =-12811.311 grad(E)=36.033 E(BOND)=3348.149 E(ANGL)=2619.516 | | E(DIHE)=1824.503 E(IMPR)=181.252 E(VDW )=713.309 E(ELEC)=-21611.395 | | E(HARM)=0.000 E(CDIH)=19.271 E(NCS )=0.000 E(NOE )=94.083 | | 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 1600 steps ----------------------- | E(kin)+E(total)=499.560 E(kin)=68.047 temperature=3.837 | | Etotal =473.082 grad(E)=0.506 E(BOND)=83.414 E(ANGL)=81.283 | | E(DIHE)=23.111 E(IMPR)=13.450 E(VDW )=237.596 E(ELEC)=603.988 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3788.391 E(kin)=8780.799 temperature=495.092 | | Etotal =-12569.190 grad(E)=35.938 E(BOND)=3277.988 E(ANGL)=2649.086 | | E(DIHE)=1806.492 E(IMPR)=188.822 E(VDW )=570.429 E(ELEC)=-21170.017 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=93.873 | | 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)=-3746.163 E(kin)=8868.621 temperature=500.044 | | Etotal =-12614.785 grad(E)=35.837 E(BOND)=3285.006 E(ANGL)=2612.683 | | E(DIHE)=1793.620 E(IMPR)=182.725 E(VDW )=549.510 E(ELEC)=-21157.121 | | E(HARM)=0.000 E(CDIH)=19.567 E(NCS )=0.000 E(NOE )=99.227 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.624 E(kin)=62.212 temperature=3.508 | | Etotal =72.849 grad(E)=0.182 E(BOND)=52.848 E(ANGL)=46.907 | | E(DIHE)=10.113 E(IMPR)=7.139 E(VDW )=40.985 E(ELEC)=55.984 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=11.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3948.283 E(kin)=8857.073 temperature=499.393 | | Etotal =-12805.356 grad(E)=36.027 E(BOND)=3346.235 E(ANGL)=2619.309 | | E(DIHE)=1823.567 E(IMPR)=181.297 E(VDW )=708.346 E(ELEC)=-21597.629 | | E(HARM)=0.000 E(CDIH)=19.280 E(NCS )=0.000 E(NOE )=94.238 | | 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 1650 steps ----------------------- | E(kin)+E(total)=493.295 E(kin)=67.908 temperature=3.829 | | Etotal =467.248 grad(E)=0.500 E(BOND)=83.359 E(ANGL)=80.466 | | E(DIHE)=23.432 E(IMPR)=13.305 E(VDW )=235.755 E(ELEC)=599.921 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=9.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3608.413 E(kin)=8819.130 temperature=497.254 | | Etotal =-12427.543 grad(E)=36.202 E(BOND)=3336.270 E(ANGL)=2618.156 | | E(DIHE)=1828.424 E(IMPR)=195.802 E(VDW )=701.183 E(ELEC)=-21234.863 | | E(HARM)=0.000 E(CDIH)=19.073 E(NCS )=0.000 E(NOE )=108.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3710.423 E(kin)=8847.282 temperature=498.841 | | Etotal =-12557.705 grad(E)=35.912 E(BOND)=3294.932 E(ANGL)=2610.625 | | E(DIHE)=1828.675 E(IMPR)=188.799 E(VDW )=643.464 E(ELEC)=-21231.606 | | E(HARM)=0.000 E(CDIH)=19.742 E(NCS )=0.000 E(NOE )=87.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.594 E(kin)=51.311 temperature=2.893 | | Etotal =68.060 grad(E)=0.206 E(BOND)=51.291 E(ANGL)=37.669 | | E(DIHE)=9.269 E(IMPR)=3.881 E(VDW )=38.244 E(ELEC)=34.003 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=8.705 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3941.287 E(kin)=8856.785 temperature=499.377 | | Etotal =-12798.072 grad(E)=36.024 E(BOND)=3344.726 E(ANGL)=2619.054 | | E(DIHE)=1823.718 E(IMPR)=181.517 E(VDW )=706.437 E(ELEC)=-21586.863 | | E(HARM)=0.000 E(CDIH)=19.294 E(NCS )=0.000 E(NOE )=94.045 | | 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 1700 steps ----------------------- | E(kin)+E(total)=487.688 E(kin)=67.499 temperature=3.806 | | Etotal =462.370 grad(E)=0.495 E(BOND)=83.048 E(ANGL)=79.550 | | E(DIHE)=23.156 E(IMPR)=13.186 E(VDW )=232.613 E(ELEC)=594.288 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=9.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3619.155 E(kin)=8878.419 temperature=500.597 | | Etotal =-12497.575 grad(E)=35.866 E(BOND)=3282.596 E(ANGL)=2632.950 | | E(DIHE)=1797.732 E(IMPR)=181.573 E(VDW )=541.671 E(ELEC)=-21054.415 | | E(HARM)=0.000 E(CDIH)=22.404 E(NCS )=0.000 E(NOE )=97.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3628.333 E(kin)=8870.993 temperature=500.178 | | Etotal =-12499.326 grad(E)=35.944 E(BOND)=3286.918 E(ANGL)=2609.484 | | E(DIHE)=1819.053 E(IMPR)=183.015 E(VDW )=611.932 E(ELEC)=-21121.003 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=94.566 | | 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)=21.371 E(kin)=41.751 temperature=2.354 | | Etotal =44.556 grad(E)=0.215 E(BOND)=46.420 E(ANGL)=30.110 | | E(DIHE)=18.241 E(IMPR)=6.320 E(VDW )=29.177 E(ELEC)=45.559 | | E(HARM)=0.000 E(CDIH)=3.452 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 1750 steps ----------------------------- | E(kin)+E(total)=-3932.345 E(kin)=8857.191 temperature=499.400 | | Etotal =-12789.537 grad(E)=36.021 E(BOND)=3343.075 E(ANGL)=2618.780 | | E(DIHE)=1823.584 E(IMPR)=181.560 E(VDW )=703.737 E(ELEC)=-21573.553 | | E(HARM)=0.000 E(CDIH)=19.220 E(NCS )=0.000 E(NOE )=94.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=483.503 E(kin)=66.943 temperature=3.774 | | Etotal =458.489 grad(E)=0.489 E(BOND)=82.790 E(ANGL)=78.586 | | E(DIHE)=23.043 E(IMPR)=13.042 E(VDW )=229.859 E(ELEC)=590.907 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3649.000 E(kin)=8910.122 temperature=502.384 | | Etotal =-12559.122 grad(E)=35.974 E(BOND)=3311.011 E(ANGL)=2618.951 | | E(DIHE)=1804.332 E(IMPR)=189.194 E(VDW )=597.217 E(ELEC)=-21189.298 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=88.956 | | 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)=-3678.840 E(kin)=8872.693 temperature=500.274 | | Etotal =-12551.533 grad(E)=35.913 E(BOND)=3282.545 E(ANGL)=2602.061 | | E(DIHE)=1808.554 E(IMPR)=189.495 E(VDW )=603.620 E(ELEC)=-21151.280 | | E(HARM)=0.000 E(CDIH)=19.500 E(NCS )=0.000 E(NOE )=93.972 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.599 E(kin)=61.138 temperature=3.447 | | Etotal =61.406 grad(E)=0.235 E(BOND)=54.582 E(ANGL)=39.428 | | E(DIHE)=6.330 E(IMPR)=6.813 E(VDW )=18.049 E(ELEC)=40.425 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=10.103 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3925.304 E(kin)=8857.622 temperature=499.424 | | Etotal =-12782.925 grad(E)=36.018 E(BOND)=3341.393 E(ANGL)=2618.316 | | E(DIHE)=1823.167 E(IMPR)=181.780 E(VDW )=700.956 E(ELEC)=-21561.823 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=94.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=478.585 E(kin)=66.837 temperature=3.768 | | Etotal =453.880 grad(E)=0.484 E(BOND)=82.738 E(ANGL)=77.814 | | E(DIHE)=22.879 E(IMPR)=12.975 E(VDW )=227.260 E(ELEC)=586.799 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=9.661 | | 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 755373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3706.840 E(kin)=8830.887 temperature=497.916 | | Etotal =-12537.727 grad(E)=35.688 E(BOND)=3293.160 E(ANGL)=2605.962 | | E(DIHE)=1812.295 E(IMPR)=187.331 E(VDW )=660.211 E(ELEC)=-21230.874 | | E(HARM)=0.000 E(CDIH)=10.990 E(NCS )=0.000 E(NOE )=123.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3747.843 E(kin)=8872.785 temperature=500.279 | | Etotal =-12620.628 grad(E)=35.795 E(BOND)=3276.902 E(ANGL)=2618.319 | | E(DIHE)=1807.121 E(IMPR)=185.023 E(VDW )=658.808 E(ELEC)=-21285.777 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=100.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.115 E(kin)=58.542 temperature=3.301 | | Etotal =66.749 grad(E)=0.312 E(BOND)=51.851 E(ANGL)=37.112 | | E(DIHE)=8.951 E(IMPR)=5.524 E(VDW )=20.465 E(ELEC)=61.160 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=12.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3920.507 E(kin)=8858.032 temperature=499.447 | | Etotal =-12778.539 grad(E)=36.012 E(BOND)=3339.650 E(ANGL)=2618.316 | | E(DIHE)=1822.733 E(IMPR)=181.868 E(VDW )=699.817 E(ELEC)=-21554.363 | | E(HARM)=0.000 E(CDIH)=19.212 E(NCS )=0.000 E(NOE )=94.227 | | 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 1850 steps ----------------------- | E(kin)+E(total)=473.005 E(kin)=66.672 temperature=3.759 | | Etotal =448.612 grad(E)=0.482 E(BOND)=82.720 E(ANGL)=76.997 | | E(DIHE)=22.765 E(IMPR)=12.842 E(VDW )=224.297 E(ELEC)=580.630 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=9.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3610.176 E(kin)=8898.368 temperature=501.721 | | Etotal =-12508.543 grad(E)=35.572 E(BOND)=3263.103 E(ANGL)=2623.543 | | E(DIHE)=1818.161 E(IMPR)=195.252 E(VDW )=686.298 E(ELEC)=-21200.394 | | E(HARM)=0.000 E(CDIH)=19.362 E(NCS )=0.000 E(NOE )=86.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3690.726 E(kin)=8856.354 temperature=499.352 | | Etotal =-12547.080 grad(E)=35.776 E(BOND)=3263.515 E(ANGL)=2643.382 | | E(DIHE)=1808.841 E(IMPR)=185.518 E(VDW )=680.708 E(ELEC)=-21238.441 | | E(HARM)=0.000 E(CDIH)=18.701 E(NCS )=0.000 E(NOE )=90.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.420 E(kin)=53.526 temperature=3.018 | | Etotal =76.659 grad(E)=0.253 E(BOND)=36.052 E(ANGL)=50.120 | | E(DIHE)=7.469 E(IMPR)=9.819 E(VDW )=28.030 E(ELEC)=21.009 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=12.656 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3914.461 E(kin)=8857.987 temperature=499.444 | | Etotal =-12772.448 grad(E)=36.006 E(BOND)=3337.647 E(ANGL)=2618.975 | | E(DIHE)=1822.368 E(IMPR)=181.964 E(VDW )=699.314 E(ELEC)=-21546.049 | | E(HARM)=0.000 E(CDIH)=19.199 E(NCS )=0.000 E(NOE )=94.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=468.258 E(kin)=66.360 temperature=3.742 | | Etotal =444.391 grad(E)=0.479 E(BOND)=82.736 E(ANGL)=76.516 | | E(DIHE)=22.606 E(IMPR)=12.785 E(VDW )=221.394 E(ELEC)=575.177 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=9.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3536.889 E(kin)=8808.812 temperature=496.672 | | Etotal =-12345.701 grad(E)=36.146 E(BOND)=3313.368 E(ANGL)=2639.568 | | E(DIHE)=1804.108 E(IMPR)=169.922 E(VDW )=731.746 E(ELEC)=-21123.223 | | E(HARM)=0.000 E(CDIH)=25.587 E(NCS )=0.000 E(NOE )=93.221 | | 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)=-3570.255 E(kin)=8857.872 temperature=499.438 | | Etotal =-12428.127 grad(E)=35.919 E(BOND)=3293.165 E(ANGL)=2629.535 | | E(DIHE)=1814.915 E(IMPR)=181.631 E(VDW )=682.291 E(ELEC)=-21139.426 | | E(HARM)=0.000 E(CDIH)=17.866 E(NCS )=0.000 E(NOE )=91.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.187 E(kin)=53.090 temperature=2.993 | | Etotal =58.752 grad(E)=0.312 E(BOND)=39.867 E(ANGL)=49.816 | | E(DIHE)=13.473 E(IMPR)=8.217 E(VDW )=21.441 E(ELEC)=41.025 | | E(HARM)=0.000 E(CDIH)=5.706 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3905.635 E(kin)=8857.985 temperature=499.444 | | Etotal =-12763.619 grad(E)=36.004 E(BOND)=3336.506 E(ANGL)=2619.246 | | E(DIHE)=1822.177 E(IMPR)=181.956 E(VDW )=698.878 E(ELEC)=-21535.623 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=94.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=465.426 E(kin)=66.053 temperature=3.724 | | Etotal =442.121 grad(E)=0.475 E(BOND)=82.218 E(ANGL)=75.967 | | E(DIHE)=22.449 E(IMPR)=12.688 E(VDW )=218.581 E(ELEC)=571.419 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=9.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3688.646 E(kin)=8832.117 temperature=497.986 | | Etotal =-12520.763 grad(E)=35.951 E(BOND)=3229.163 E(ANGL)=2627.506 | | E(DIHE)=1811.932 E(IMPR)=182.168 E(VDW )=561.051 E(ELEC)=-21050.992 | | E(HARM)=0.000 E(CDIH)=21.030 E(NCS )=0.000 E(NOE )=97.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3640.164 E(kin)=8888.289 temperature=501.153 | | Etotal =-12528.453 grad(E)=35.763 E(BOND)=3259.981 E(ANGL)=2604.321 | | E(DIHE)=1804.782 E(IMPR)=174.871 E(VDW )=611.989 E(ELEC)=-21099.363 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=94.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.208 E(kin)=45.793 temperature=2.582 | | Etotal =77.132 grad(E)=0.255 E(BOND)=57.403 E(ANGL)=42.676 | | E(DIHE)=9.213 E(IMPR)=6.002 E(VDW )=60.720 E(ELEC)=37.244 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=7.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3898.998 E(kin)=8858.742 temperature=499.487 | | Etotal =-12757.740 grad(E)=35.998 E(BOND)=3334.593 E(ANGL)=2618.873 | | E(DIHE)=1821.742 E(IMPR)=181.778 E(VDW )=696.706 E(ELEC)=-21524.716 | | E(HARM)=0.000 E(CDIH)=19.194 E(NCS )=0.000 E(NOE )=94.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=461.589 E(kin)=65.793 temperature=3.710 | | Etotal =438.270 grad(E)=0.473 E(BOND)=82.559 E(ANGL)=75.351 | | E(DIHE)=22.380 E(IMPR)=12.613 E(VDW )=216.470 E(ELEC)=568.358 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5950 SELRPN: 0 atoms have been selected out of 5950 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.02294 0.02356 0.01158 ang. mom. [amu A/ps] : -86568.03977-245293.12369-442918.92164 kin. ener. [Kcal/mol] : 0.43210 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/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 15028 exclusions, 5043 interactions(1-4) and 9985 GB exclusions NBONDS: found 755455 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)=-790.409 E(kin)=8864.006 temperature=499.784 | | Etotal =-9654.415 grad(E)=46.129 E(BOND)=4752.343 E(ANGL)=2689.852 | | E(DIHE)=3019.887 E(IMPR)=255.035 E(VDW )=561.051 E(ELEC)=-21050.992 | | E(HARM)=0.000 E(CDIH)=21.030 E(NCS )=0.000 E(NOE )=97.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2357.953 E(kin)=8778.765 temperature=494.978 | | Etotal =-11136.718 grad(E)=40.370 E(BOND)=3515.972 E(ANGL)=2584.043 | | E(DIHE)=2890.128 E(IMPR)=250.952 E(VDW )=648.730 E(ELEC)=-21144.995 | | E(HARM)=0.000 E(CDIH)=23.043 E(NCS )=0.000 E(NOE )=95.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.711 E(kin)=9047.984 temperature=510.157 | | Etotal =-11069.696 grad(E)=40.150 E(BOND)=3524.731 E(ANGL)=2534.626 | | E(DIHE)=2934.335 E(IMPR)=234.137 E(VDW )=640.852 E(ELEC)=-21062.802 | | E(HARM)=0.000 E(CDIH)=28.464 E(NCS )=0.000 E(NOE )=95.961 | | 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)=359.961 E(kin)=286.972 temperature=16.181 | | Etotal =231.923 grad(E)=1.330 E(BOND)=165.155 E(ANGL)=86.419 | | E(DIHE)=39.678 E(IMPR)=11.695 E(VDW )=29.590 E(ELEC)=62.452 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2414.131 E(kin)=8785.197 temperature=495.340 | | Etotal =-11199.328 grad(E)=40.134 E(BOND)=3432.387 E(ANGL)=2566.541 | | E(DIHE)=2892.479 E(IMPR)=220.212 E(VDW )=659.687 E(ELEC)=-21091.976 | | E(HARM)=0.000 E(CDIH)=19.188 E(NCS )=0.000 E(NOE )=102.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2389.049 E(kin)=8876.276 temperature=500.476 | | Etotal =-11265.324 grad(E)=39.608 E(BOND)=3440.554 E(ANGL)=2508.827 | | E(DIHE)=2901.773 E(IMPR)=231.138 E(VDW )=669.642 E(ELEC)=-21143.318 | | E(HARM)=0.000 E(CDIH)=23.274 E(NCS )=0.000 E(NOE )=102.785 | | 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)=40.330 E(kin)=99.228 temperature=5.595 | | Etotal =108.069 grad(E)=0.613 E(BOND)=72.723 E(ANGL)=54.269 | | E(DIHE)=10.252 E(IMPR)=12.012 E(VDW )=32.773 E(ELEC)=57.245 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=6.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2205.380 E(kin)=8962.130 temperature=505.316 | | Etotal =-11167.510 grad(E)=39.879 E(BOND)=3482.643 E(ANGL)=2521.726 | | E(DIHE)=2918.054 E(IMPR)=232.637 E(VDW )=655.247 E(ELEC)=-21103.060 | | E(HARM)=0.000 E(CDIH)=25.869 E(NCS )=0.000 E(NOE )=99.373 | | 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 100 steps ----------------------- | E(kin)+E(total)=315.172 E(kin)=231.237 temperature=13.038 | | Etotal =205.673 grad(E)=1.070 E(BOND)=134.364 E(ANGL)=73.301 | | E(DIHE)=33.238 E(IMPR)=11.949 E(VDW )=34.381 E(ELEC)=72.176 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=7.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2385.313 E(kin)=8904.227 temperature=502.052 | | Etotal =-11289.541 grad(E)=39.156 E(BOND)=3315.065 E(ANGL)=2562.210 | | E(DIHE)=2879.676 E(IMPR)=229.956 E(VDW )=582.361 E(ELEC)=-20986.249 | | E(HARM)=0.000 E(CDIH)=28.076 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)=-2391.220 E(kin)=8864.002 temperature=499.784 | | Etotal =-11255.222 grad(E)=39.386 E(BOND)=3399.893 E(ANGL)=2558.130 | | E(DIHE)=2871.795 E(IMPR)=228.651 E(VDW )=573.447 E(ELEC)=-21008.331 | | E(HARM)=0.000 E(CDIH)=20.144 E(NCS )=0.000 E(NOE )=101.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.495 E(kin)=79.681 temperature=4.493 | | Etotal =84.952 grad(E)=0.388 E(BOND)=62.148 E(ANGL)=37.591 | | E(DIHE)=6.730 E(IMPR)=6.473 E(VDW )=46.567 E(ELEC)=41.608 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=8.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2267.327 E(kin)=8929.421 temperature=503.472 | | Etotal =-11196.747 grad(E)=39.715 E(BOND)=3455.060 E(ANGL)=2533.861 | | E(DIHE)=2902.634 E(IMPR)=231.309 E(VDW )=627.980 E(ELEC)=-21071.483 | | E(HARM)=0.000 E(CDIH)=23.961 E(NCS )=0.000 E(NOE )=99.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.795 E(kin)=199.758 temperature=11.263 | | Etotal =179.767 grad(E)=0.932 E(BOND)=121.840 E(ANGL)=65.936 | | E(DIHE)=35.031 E(IMPR)=10.615 E(VDW )=54.752 E(ELEC)=77.744 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2363.252 E(kin)=8905.881 temperature=502.145 | | Etotal =-11269.133 grad(E)=38.874 E(BOND)=3299.093 E(ANGL)=2545.656 | | E(DIHE)=2869.965 E(IMPR)=238.288 E(VDW )=619.874 E(ELEC)=-20959.030 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=101.956 | | 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)=-2383.461 E(kin)=8865.765 temperature=499.883 | | Etotal =-11249.226 grad(E)=39.202 E(BOND)=3371.842 E(ANGL)=2519.765 | | E(DIHE)=2884.976 E(IMPR)=227.953 E(VDW )=598.679 E(ELEC)=-20981.864 | | E(HARM)=0.000 E(CDIH)=21.016 E(NCS )=0.000 E(NOE )=108.407 | | 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)=28.133 E(kin)=58.614 temperature=3.305 | | Etotal =63.685 grad(E)=0.304 E(BOND)=55.467 E(ANGL)=40.979 | | E(DIHE)=8.345 E(IMPR)=11.223 E(VDW )=26.967 E(ELEC)=32.938 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=11.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2296.360 E(kin)=8913.507 temperature=502.575 | | Etotal =-11209.867 grad(E)=39.587 E(BOND)=3434.255 E(ANGL)=2530.337 | | E(DIHE)=2898.220 E(IMPR)=230.470 E(VDW )=620.655 E(ELEC)=-21049.079 | | E(HARM)=0.000 E(CDIH)=23.225 E(NCS )=0.000 E(NOE )=102.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.949 E(kin)=177.612 temperature=10.014 | | Etotal =160.522 grad(E)=0.851 E(BOND)=114.897 E(ANGL)=60.973 | | E(DIHE)=31.563 E(IMPR)=10.868 E(VDW )=50.903 E(ELEC)=79.437 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=9.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.05579 -0.03085 0.02076 ang. mom. [amu A/ps] : 371356.27904 240618.36508 74578.83129 kin. ener. [Kcal/mol] : 1.59797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2762.223 E(kin)=8409.608 temperature=474.163 | | Etotal =-11171.831 grad(E)=38.276 E(BOND)=3233.607 E(ANGL)=2613.129 | | E(DIHE)=2869.965 E(IMPR)=333.604 E(VDW )=619.874 E(ELEC)=-20959.030 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=101.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3242.018 E(kin)=8401.669 temperature=473.716 | | Etotal =-11643.687 grad(E)=36.338 E(BOND)=2900.999 E(ANGL)=2450.175 | | E(DIHE)=2875.041 E(IMPR)=273.553 E(VDW )=591.374 E(ELEC)=-20840.338 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=86.609 | | 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)=-3206.968 E(kin)=8478.617 temperature=478.054 | | Etotal =-11685.584 grad(E)=36.332 E(BOND)=2956.984 E(ANGL)=2395.750 | | E(DIHE)=2871.627 E(IMPR)=286.904 E(VDW )=559.360 E(ELEC)=-20881.748 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=107.607 | | 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)=126.454 E(kin)=112.063 temperature=6.318 | | Etotal =63.806 grad(E)=0.357 E(BOND)=50.455 E(ANGL)=44.586 | | E(DIHE)=9.527 E(IMPR)=17.756 E(VDW )=30.730 E(ELEC)=55.873 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=13.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3228.601 E(kin)=8417.468 temperature=474.606 | | Etotal =-11646.070 grad(E)=36.463 E(BOND)=2934.247 E(ANGL)=2430.798 | | E(DIHE)=2875.709 E(IMPR)=273.249 E(VDW )=512.257 E(ELEC)=-20777.768 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=89.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3225.268 E(kin)=8424.381 temperature=474.996 | | Etotal =-11649.649 grad(E)=36.365 E(BOND)=2959.642 E(ANGL)=2382.992 | | E(DIHE)=2890.203 E(IMPR)=268.833 E(VDW )=567.946 E(ELEC)=-20833.864 | | E(HARM)=0.000 E(CDIH)=21.311 E(NCS )=0.000 E(NOE )=93.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.640 E(kin)=43.060 temperature=2.428 | | Etotal =45.948 grad(E)=0.212 E(BOND)=39.183 E(ANGL)=39.069 | | E(DIHE)=11.417 E(IMPR)=5.109 E(VDW )=24.378 E(ELEC)=31.045 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=6.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3216.118 E(kin)=8451.499 temperature=476.525 | | Etotal =-11667.617 grad(E)=36.348 E(BOND)=2958.313 E(ANGL)=2389.371 | | E(DIHE)=2880.915 E(IMPR)=277.869 E(VDW )=563.653 E(ELEC)=-20857.806 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=100.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=91.177 E(kin)=89.115 temperature=5.025 | | Etotal =58.430 grad(E)=0.294 E(BOND)=45.191 E(ANGL)=42.401 | | E(DIHE)=14.029 E(IMPR)=15.885 E(VDW )=28.067 E(ELEC)=51.147 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=12.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3205.260 E(kin)=8366.186 temperature=471.715 | | Etotal =-11571.445 grad(E)=36.653 E(BOND)=3028.820 E(ANGL)=2402.114 | | E(DIHE)=2870.624 E(IMPR)=260.286 E(VDW )=596.165 E(ELEC)=-20879.287 | | E(HARM)=0.000 E(CDIH)=35.234 E(NCS )=0.000 E(NOE )=114.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3260.448 E(kin)=8420.899 temperature=474.800 | | Etotal =-11681.347 grad(E)=36.362 E(BOND)=2956.880 E(ANGL)=2384.650 | | E(DIHE)=2875.091 E(IMPR)=270.224 E(VDW )=488.047 E(ELEC)=-20777.544 | | E(HARM)=0.000 E(CDIH)=19.864 E(NCS )=0.000 E(NOE )=101.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.397 E(kin)=52.397 temperature=2.954 | | Etotal =67.596 grad(E)=0.158 E(BOND)=43.384 E(ANGL)=38.071 | | E(DIHE)=9.633 E(IMPR)=6.202 E(VDW )=53.015 E(ELEC)=40.464 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=5.654 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3230.895 E(kin)=8441.299 temperature=475.950 | | Etotal =-11672.193 grad(E)=36.353 E(BOND)=2957.835 E(ANGL)=2387.797 | | E(DIHE)=2878.974 E(IMPR)=275.320 E(VDW )=538.451 E(ELEC)=-20831.052 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=100.779 | | 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 150 steps ----------------------- | E(kin)+E(total)=81.832 E(kin)=80.110 temperature=4.517 | | Etotal =61.976 grad(E)=0.257 E(BOND)=44.602 E(ANGL)=41.069 | | E(DIHE)=13.026 E(IMPR)=13.929 E(VDW )=52.271 E(ELEC)=61.003 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=10.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3324.428 E(kin)=8332.668 temperature=469.825 | | Etotal =-11657.096 grad(E)=36.432 E(BOND)=3003.187 E(ANGL)=2355.514 | | E(DIHE)=2876.921 E(IMPR)=269.748 E(VDW )=615.820 E(ELEC)=-20907.866 | | E(HARM)=0.000 E(CDIH)=26.799 E(NCS )=0.000 E(NOE )=102.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3245.566 E(kin)=8437.930 temperature=475.760 | | Etotal =-11683.496 grad(E)=36.288 E(BOND)=2963.744 E(ANGL)=2384.566 | | E(DIHE)=2877.594 E(IMPR)=251.664 E(VDW )=624.318 E(ELEC)=-20902.345 | | E(HARM)=0.000 E(CDIH)=19.722 E(NCS )=0.000 E(NOE )=97.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.247 E(kin)=43.339 temperature=2.444 | | Etotal =59.272 grad(E)=0.206 E(BOND)=29.777 E(ANGL)=32.869 | | E(DIHE)=5.812 E(IMPR)=8.261 E(VDW )=16.562 E(ELEC)=29.649 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3234.563 E(kin)=8440.457 temperature=475.903 | | Etotal =-11675.019 grad(E)=36.337 E(BOND)=2959.313 E(ANGL)=2386.990 | | E(DIHE)=2878.629 E(IMPR)=269.406 E(VDW )=559.918 E(ELEC)=-20848.875 | | E(HARM)=0.000 E(CDIH)=19.707 E(NCS )=0.000 E(NOE )=99.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=73.943 E(kin)=72.697 temperature=4.099 | | Etotal =61.506 grad(E)=0.247 E(BOND)=41.476 E(ANGL)=39.205 | | E(DIHE)=11.665 E(IMPR)=16.356 E(VDW )=59.163 E(ELEC)=62.959 | | E(HARM)=0.000 E(CDIH)=5.639 E(NCS )=0.000 E(NOE )=10.388 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.02919 0.04480 -0.03016 ang. mom. [amu A/ps] : 95071.61689-384962.88710 137538.07871 kin. ener. [Kcal/mol] : 1.33993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3447.218 E(kin)=8097.440 temperature=456.562 | | Etotal =-11544.658 grad(E)=35.930 E(BOND)=2943.805 E(ANGL)=2419.435 | | E(DIHE)=2876.921 E(IMPR)=377.647 E(VDW )=615.820 E(ELEC)=-20907.866 | | E(HARM)=0.000 E(CDIH)=26.799 E(NCS )=0.000 E(NOE )=102.780 | | 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 749886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4060.410 E(kin)=7988.789 temperature=450.436 | | Etotal =-12049.199 grad(E)=34.357 E(BOND)=2750.163 E(ANGL)=2282.546 | | E(DIHE)=2854.382 E(IMPR)=296.078 E(VDW )=656.103 E(ELEC)=-21011.908 | | E(HARM)=0.000 E(CDIH)=23.224 E(NCS )=0.000 E(NOE )=100.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.925 E(kin)=8051.752 temperature=453.986 | | Etotal =-11970.676 grad(E)=34.616 E(BOND)=2769.557 E(ANGL)=2273.936 | | E(DIHE)=2864.557 E(IMPR)=296.103 E(VDW )=577.225 E(ELEC)=-20867.296 | | E(HARM)=0.000 E(CDIH)=19.199 E(NCS )=0.000 E(NOE )=96.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.200 E(kin)=81.388 temperature=4.589 | | Etotal =107.551 grad(E)=0.285 E(BOND)=50.933 E(ANGL)=49.317 | | E(DIHE)=5.574 E(IMPR)=25.730 E(VDW )=55.972 E(ELEC)=49.690 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=8.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4090.579 E(kin)=7937.150 temperature=447.524 | | Etotal =-12027.729 grad(E)=34.606 E(BOND)=2826.948 E(ANGL)=2253.967 | | E(DIHE)=2858.915 E(IMPR)=302.628 E(VDW )=571.294 E(ELEC)=-20941.015 | | E(HARM)=0.000 E(CDIH)=14.075 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4048.568 E(kin)=7984.461 temperature=450.192 | | Etotal =-12033.029 grad(E)=34.456 E(BOND)=2753.670 E(ANGL)=2241.972 | | E(DIHE)=2869.282 E(IMPR)=286.019 E(VDW )=616.550 E(ELEC)=-20917.552 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=99.523 | | 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)=21.746 E(kin)=43.290 temperature=2.441 | | Etotal =46.859 grad(E)=0.145 E(BOND)=44.453 E(ANGL)=36.738 | | E(DIHE)=9.474 E(IMPR)=8.510 E(VDW )=45.178 E(ELEC)=60.826 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=8.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3983.746 E(kin)=8018.106 temperature=452.089 | | Etotal =-12001.853 grad(E)=34.536 E(BOND)=2761.613 E(ANGL)=2257.954 | | E(DIHE)=2866.920 E(IMPR)=291.061 E(VDW )=596.888 E(ELEC)=-20892.424 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=97.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.558 E(kin)=73.355 temperature=4.136 | | Etotal =88.620 grad(E)=0.240 E(BOND)=48.458 E(ANGL)=46.329 | | E(DIHE)=8.124 E(IMPR)=19.815 E(VDW )=54.530 E(ELEC)=60.958 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=8.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4177.332 E(kin)=7964.732 temperature=449.080 | | Etotal =-12142.064 grad(E)=34.304 E(BOND)=2788.782 E(ANGL)=2238.343 | | E(DIHE)=2849.454 E(IMPR)=279.487 E(VDW )=625.521 E(ELEC)=-21044.025 | | E(HARM)=0.000 E(CDIH)=22.705 E(NCS )=0.000 E(NOE )=97.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4142.541 E(kin)=7992.088 temperature=450.622 | | Etotal =-12134.629 grad(E)=34.343 E(BOND)=2741.213 E(ANGL)=2228.620 | | E(DIHE)=2872.842 E(IMPR)=279.301 E(VDW )=547.968 E(ELEC)=-20916.836 | | E(HARM)=0.000 E(CDIH)=16.699 E(NCS )=0.000 E(NOE )=95.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.039 E(kin)=50.092 temperature=2.824 | | Etotal =53.682 grad(E)=0.264 E(BOND)=48.007 E(ANGL)=39.923 | | E(DIHE)=16.518 E(IMPR)=9.529 E(VDW )=42.518 E(ELEC)=61.793 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4036.678 E(kin)=8009.434 temperature=451.600 | | Etotal =-12046.112 grad(E)=34.472 E(BOND)=2754.813 E(ANGL)=2248.176 | | E(DIHE)=2868.894 E(IMPR)=287.141 E(VDW )=580.581 E(ELEC)=-20900.562 | | E(HARM)=0.000 E(CDIH)=17.802 E(NCS )=0.000 E(NOE )=97.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.085 E(kin)=67.633 temperature=3.813 | | Etotal =100.568 grad(E)=0.265 E(BOND)=49.256 E(ANGL)=46.405 | | E(DIHE)=11.947 E(IMPR)=17.966 E(VDW )=55.828 E(ELEC)=62.309 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4167.174 E(kin)=7921.941 temperature=446.667 | | Etotal =-12089.114 grad(E)=34.545 E(BOND)=2774.185 E(ANGL)=2257.457 | | E(DIHE)=2851.477 E(IMPR)=296.837 E(VDW )=545.580 E(ELEC)=-20921.848 | | E(HARM)=0.000 E(CDIH)=22.711 E(NCS )=0.000 E(NOE )=84.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4150.746 E(kin)=7978.924 temperature=449.880 | | Etotal =-12129.671 grad(E)=34.368 E(BOND)=2746.454 E(ANGL)=2211.820 | | E(DIHE)=2860.038 E(IMPR)=275.230 E(VDW )=610.363 E(ELEC)=-20954.456 | | E(HARM)=0.000 E(CDIH)=19.601 E(NCS )=0.000 E(NOE )=101.279 | | 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)=21.282 E(kin)=41.416 temperature=2.335 | | Etotal =42.504 grad(E)=0.159 E(BOND)=40.129 E(ANGL)=30.158 | | E(DIHE)=8.141 E(IMPR)=9.049 E(VDW )=45.805 E(ELEC)=46.290 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4065.195 E(kin)=8001.806 temperature=451.170 | | Etotal =-12067.001 grad(E)=34.446 E(BOND)=2752.723 E(ANGL)=2239.087 | | E(DIHE)=2866.680 E(IMPR)=284.163 E(VDW )=588.027 E(ELEC)=-20914.035 | | E(HARM)=0.000 E(CDIH)=18.251 E(NCS )=0.000 E(NOE )=98.103 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.227 E(kin)=63.514 temperature=3.581 | | Etotal =96.676 grad(E)=0.247 E(BOND)=47.279 E(ANGL)=45.720 | | E(DIHE)=11.761 E(IMPR)=17.004 E(VDW )=55.031 E(ELEC)=63.183 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=8.983 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00022 -0.01116 -0.04225 ang. mom. [amu A/ps] : 89928.92902 -19040.91046 156390.03832 kin. ener. [Kcal/mol] : 0.67900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4525.061 E(kin)=7438.495 temperature=419.408 | | Etotal =-11963.556 grad(E)=34.195 E(BOND)=2722.872 E(ANGL)=2315.593 | | E(DIHE)=2851.477 E(IMPR)=415.572 E(VDW )=545.580 E(ELEC)=-20921.848 | | E(HARM)=0.000 E(CDIH)=22.711 E(NCS )=0.000 E(NOE )=84.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4897.094 E(kin)=7592.175 temperature=428.074 | | Etotal =-12489.269 grad(E)=32.795 E(BOND)=2471.502 E(ANGL)=2174.375 | | E(DIHE)=2868.372 E(IMPR)=310.609 E(VDW )=585.951 E(ELEC)=-21007.831 | | E(HARM)=0.000 E(CDIH)=15.144 E(NCS )=0.000 E(NOE )=92.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.102 E(kin)=7583.414 temperature=427.580 | | Etotal =-12390.516 grad(E)=33.068 E(BOND)=2561.778 E(ANGL)=2136.956 | | E(DIHE)=2864.093 E(IMPR)=335.061 E(VDW )=550.600 E(ELEC)=-20954.871 | | E(HARM)=0.000 E(CDIH)=17.819 E(NCS )=0.000 E(NOE )=98.048 | | 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)=121.338 E(kin)=65.750 temperature=3.707 | | Etotal =93.742 grad(E)=0.244 E(BOND)=53.890 E(ANGL)=54.371 | | E(DIHE)=10.767 E(IMPR)=29.510 E(VDW )=24.566 E(ELEC)=43.129 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=9.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4933.031 E(kin)=7600.507 temperature=428.543 | | Etotal =-12533.538 grad(E)=32.977 E(BOND)=2578.500 E(ANGL)=2103.223 | | E(DIHE)=2850.842 E(IMPR)=318.022 E(VDW )=675.744 E(ELEC)=-21160.888 | | E(HARM)=0.000 E(CDIH)=16.477 E(NCS )=0.000 E(NOE )=84.542 | | 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)=-4942.671 E(kin)=7544.347 temperature=425.377 | | Etotal =-12487.017 grad(E)=32.936 E(BOND)=2546.200 E(ANGL)=2119.410 | | E(DIHE)=2861.636 E(IMPR)=310.524 E(VDW )=571.725 E(ELEC)=-21008.187 | | E(HARM)=0.000 E(CDIH)=18.665 E(NCS )=0.000 E(NOE )=93.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.435 E(kin)=53.883 temperature=3.038 | | Etotal =59.467 grad(E)=0.238 E(BOND)=44.544 E(ANGL)=33.607 | | E(DIHE)=5.637 E(IMPR)=8.931 E(VDW )=58.365 E(ELEC)=74.593 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4874.886 E(kin)=7563.880 temperature=426.478 | | Etotal =-12438.767 grad(E)=33.002 E(BOND)=2553.989 E(ANGL)=2128.183 | | E(DIHE)=2862.865 E(IMPR)=322.793 E(VDW )=561.162 E(ELEC)=-20981.529 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=95.529 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.338 E(kin)=63.204 temperature=3.564 | | Etotal =92.142 grad(E)=0.250 E(BOND)=50.048 E(ANGL)=46.041 | | E(DIHE)=8.681 E(IMPR)=25.016 E(VDW )=46.006 E(ELEC)=66.504 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=8.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5105.575 E(kin)=7585.211 temperature=427.681 | | Etotal =-12690.786 grad(E)=32.494 E(BOND)=2510.598 E(ANGL)=2088.877 | | E(DIHE)=2873.621 E(IMPR)=308.195 E(VDW )=661.101 E(ELEC)=-21231.945 | | E(HARM)=0.000 E(CDIH)=10.518 E(NCS )=0.000 E(NOE )=88.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5047.020 E(kin)=7557.562 temperature=426.122 | | Etotal =-12604.582 grad(E)=32.795 E(BOND)=2538.347 E(ANGL)=2103.841 | | E(DIHE)=2857.335 E(IMPR)=311.373 E(VDW )=583.639 E(ELEC)=-21115.311 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=98.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.050 E(kin)=57.593 temperature=3.247 | | Etotal =64.260 grad(E)=0.341 E(BOND)=49.881 E(ANGL)=38.763 | | E(DIHE)=5.912 E(IMPR)=10.060 E(VDW )=46.028 E(ELEC)=41.642 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4932.264 E(kin)=7561.774 temperature=426.359 | | Etotal =-12494.038 grad(E)=32.933 E(BOND)=2548.775 E(ANGL)=2120.069 | | E(DIHE)=2861.021 E(IMPR)=318.986 E(VDW )=568.655 E(ELEC)=-21026.123 | | E(HARM)=0.000 E(CDIH)=17.938 E(NCS )=0.000 E(NOE )=96.641 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.848 E(kin)=61.463 temperature=3.466 | | Etotal =114.658 grad(E)=0.300 E(BOND)=50.533 E(ANGL)=45.229 | | E(DIHE)=8.288 E(IMPR)=21.907 E(VDW )=47.218 E(ELEC)=86.624 | | E(HARM)=0.000 E(CDIH)=4.444 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 754816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5127.138 E(kin)=7623.798 temperature=429.857 | | Etotal =-12750.936 grad(E)=32.166 E(BOND)=2566.319 E(ANGL)=2068.301 | | E(DIHE)=2858.633 E(IMPR)=314.211 E(VDW )=741.861 E(ELEC)=-21448.708 | | E(HARM)=0.000 E(CDIH)=20.162 E(NCS )=0.000 E(NOE )=128.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5090.177 E(kin)=7540.052 temperature=425.135 | | Etotal =-12630.229 grad(E)=32.788 E(BOND)=2542.721 E(ANGL)=2096.009 | | E(DIHE)=2863.155 E(IMPR)=311.914 E(VDW )=708.495 E(ELEC)=-21268.560 | | E(HARM)=0.000 E(CDIH)=17.304 E(NCS )=0.000 E(NOE )=98.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.910 E(kin)=57.035 temperature=3.216 | | Etotal =60.400 grad(E)=0.338 E(BOND)=45.620 E(ANGL)=48.339 | | E(DIHE)=9.507 E(IMPR)=11.277 E(VDW )=74.401 E(ELEC)=100.426 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=9.629 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4971.742 E(kin)=7556.344 temperature=426.053 | | Etotal =-12528.086 grad(E)=32.897 E(BOND)=2547.261 E(ANGL)=2114.054 | | E(DIHE)=2861.555 E(IMPR)=317.218 E(VDW )=603.615 E(ELEC)=-21086.732 | | E(HARM)=0.000 E(CDIH)=17.780 E(NCS )=0.000 E(NOE )=97.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.398 E(kin)=61.115 temperature=3.446 | | Etotal =119.372 grad(E)=0.316 E(BOND)=49.420 E(ANGL)=47.191 | | E(DIHE)=8.658 E(IMPR)=20.028 E(VDW )=81.992 E(ELEC)=138.454 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=8.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.01539 0.03025 0.03929 ang. mom. [amu A/ps] : 240343.34466 49817.04923 376223.56856 kin. ener. [Kcal/mol] : 0.95830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5588.068 E(kin)=7025.287 temperature=396.110 | | Etotal =-12613.355 grad(E)=31.924 E(BOND)=2523.419 E(ANGL)=2123.097 | | E(DIHE)=2858.633 E(IMPR)=439.896 E(VDW )=741.861 E(ELEC)=-21448.708 | | E(HARM)=0.000 E(CDIH)=20.162 E(NCS )=0.000 E(NOE )=128.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5912.030 E(kin)=7150.164 temperature=403.151 | | Etotal =-13062.194 grad(E)=31.108 E(BOND)=2426.632 E(ANGL)=1951.035 | | E(DIHE)=2852.330 E(IMPR)=311.837 E(VDW )=655.466 E(ELEC)=-21353.726 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=84.374 | | 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)=-5737.242 E(kin)=7136.065 temperature=402.356 | | Etotal =-12873.307 grad(E)=31.503 E(BOND)=2471.222 E(ANGL)=1963.281 | | E(DIHE)=2861.892 E(IMPR)=345.291 E(VDW )=721.758 E(ELEC)=-21348.555 | | E(HARM)=0.000 E(CDIH)=15.886 E(NCS )=0.000 E(NOE )=95.918 | | 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)=100.346 E(kin)=32.649 temperature=1.841 | | Etotal =107.338 grad(E)=0.192 E(BOND)=37.990 E(ANGL)=39.605 | | E(DIHE)=9.184 E(IMPR)=30.182 E(VDW )=52.676 E(ELEC)=32.578 | | E(HARM)=0.000 E(CDIH)=4.449 E(NCS )=0.000 E(NOE )=10.196 | | 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 756283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5934.098 E(kin)=7070.090 temperature=398.637 | | Etotal =-13004.188 grad(E)=31.500 E(BOND)=2427.926 E(ANGL)=1954.991 | | E(DIHE)=2853.587 E(IMPR)=317.087 E(VDW )=665.512 E(ELEC)=-21340.261 | | E(HARM)=0.000 E(CDIH)=17.090 E(NCS )=0.000 E(NOE )=99.880 | | 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)=-5920.915 E(kin)=7095.253 temperature=400.055 | | Etotal =-13016.168 grad(E)=31.358 E(BOND)=2449.367 E(ANGL)=1931.484 | | E(DIHE)=2861.987 E(IMPR)=311.731 E(VDW )=629.376 E(ELEC)=-21308.103 | | E(HARM)=0.000 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=94.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.697 E(kin)=32.769 temperature=1.848 | | Etotal =35.310 grad(E)=0.164 E(BOND)=40.002 E(ANGL)=33.095 | | E(DIHE)=7.932 E(IMPR)=8.194 E(VDW )=51.442 E(ELEC)=85.974 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=9.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5829.079 E(kin)=7115.659 temperature=401.206 | | Etotal =-12944.738 grad(E)=31.430 E(BOND)=2460.295 E(ANGL)=1947.382 | | E(DIHE)=2861.939 E(IMPR)=328.511 E(VDW )=675.567 E(ELEC)=-21328.329 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=95.029 | | 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 100 steps ----------------------- | E(kin)+E(total)=116.653 E(kin)=38.552 temperature=2.174 | | Etotal =107.175 grad(E)=0.193 E(BOND)=40.510 E(ANGL)=39.808 | | E(DIHE)=8.581 E(IMPR)=27.760 E(VDW )=69.600 E(ELEC)=68.085 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=10.082 | | 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 755859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5857.526 E(kin)=7111.093 temperature=400.948 | | Etotal =-12968.619 grad(E)=31.395 E(BOND)=2455.634 E(ANGL)=1960.457 | | E(DIHE)=2877.416 E(IMPR)=302.119 E(VDW )=602.510 E(ELEC)=-21279.499 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=98.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5872.758 E(kin)=7086.361 temperature=399.554 | | Etotal =-12959.119 grad(E)=31.403 E(BOND)=2446.757 E(ANGL)=1951.855 | | E(DIHE)=2860.749 E(IMPR)=301.018 E(VDW )=642.342 E(ELEC)=-21274.697 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=96.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.626 E(kin)=29.979 temperature=1.690 | | Etotal =42.679 grad(E)=0.111 E(BOND)=28.780 E(ANGL)=31.765 | | E(DIHE)=8.855 E(IMPR)=15.414 E(VDW )=22.407 E(ELEC)=39.754 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=4.932 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5843.639 E(kin)=7105.893 temperature=400.655 | | Etotal =-12949.531 grad(E)=31.421 E(BOND)=2455.782 E(ANGL)=1948.873 | | E(DIHE)=2861.543 E(IMPR)=319.347 E(VDW )=664.492 E(ELEC)=-21310.452 | | E(HARM)=0.000 E(CDIH)=15.291 E(NCS )=0.000 E(NOE )=95.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.966 E(kin)=38.486 temperature=2.170 | | Etotal =91.163 grad(E)=0.170 E(BOND)=37.562 E(ANGL)=37.380 | | E(DIHE)=8.691 E(IMPR)=27.584 E(VDW )=60.350 E(ELEC)=65.241 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=8.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5871.891 E(kin)=7130.981 temperature=402.070 | | Etotal =-13002.872 grad(E)=31.346 E(BOND)=2471.982 E(ANGL)=1930.007 | | E(DIHE)=2849.499 E(IMPR)=322.519 E(VDW )=627.431 E(ELEC)=-21310.033 | | E(HARM)=0.000 E(CDIH)=24.594 E(NCS )=0.000 E(NOE )=81.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5885.764 E(kin)=7096.170 temperature=400.107 | | Etotal =-12981.933 grad(E)=31.346 E(BOND)=2449.713 E(ANGL)=1981.188 | | E(DIHE)=2866.968 E(IMPR)=322.975 E(VDW )=615.337 E(ELEC)=-21329.861 | | E(HARM)=0.000 E(CDIH)=17.322 E(NCS )=0.000 E(NOE )=94.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.468 E(kin)=32.481 temperature=1.831 | | Etotal =37.521 grad(E)=0.165 E(BOND)=30.571 E(ANGL)=25.236 | | E(DIHE)=14.942 E(IMPR)=10.317 E(VDW )=20.910 E(ELEC)=43.738 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=8.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5854.170 E(kin)=7103.462 temperature=400.518 | | Etotal =-12957.632 grad(E)=31.402 E(BOND)=2454.265 E(ANGL)=1956.952 | | E(DIHE)=2862.899 E(IMPR)=320.254 E(VDW )=652.203 E(ELEC)=-21315.304 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=95.301 | | 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 200 steps ----------------------- | E(kin)+E(total)=89.249 E(kin)=37.314 temperature=2.104 | | Etotal =82.352 grad(E)=0.172 E(BOND)=36.038 E(ANGL)=37.456 | | E(DIHE)=10.862 E(IMPR)=24.490 E(VDW )=57.393 E(ELEC)=61.165 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=8.753 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00398 0.02367 -0.01349 ang. mom. [amu A/ps] :-341580.66128-190607.63056 -64987.48369 kin. ener. [Kcal/mol] : 0.26952 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6319.998 E(kin)=6539.241 temperature=368.705 | | Etotal =-12859.239 grad(E)=31.204 E(BOND)=2431.897 E(ANGL)=1984.717 | | E(DIHE)=2849.499 E(IMPR)=451.527 E(VDW )=627.431 E(ELEC)=-21310.033 | | E(HARM)=0.000 E(CDIH)=24.594 E(NCS )=0.000 E(NOE )=81.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6819.123 E(kin)=6715.423 temperature=378.639 | | Etotal =-13534.546 grad(E)=30.108 E(BOND)=2287.979 E(ANGL)=1765.035 | | E(DIHE)=2855.000 E(IMPR)=330.949 E(VDW )=678.438 E(ELEC)=-21570.609 | | E(HARM)=0.000 E(CDIH)=20.110 E(NCS )=0.000 E(NOE )=98.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6624.141 E(kin)=6715.106 temperature=378.621 | | Etotal =-13339.247 grad(E)=30.343 E(BOND)=2304.535 E(ANGL)=1847.251 | | E(DIHE)=2849.921 E(IMPR)=347.665 E(VDW )=627.381 E(ELEC)=-21425.646 | | E(HARM)=0.000 E(CDIH)=16.977 E(NCS )=0.000 E(NOE )=92.668 | | 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)=156.965 E(kin)=57.362 temperature=3.234 | | Etotal =139.199 grad(E)=0.276 E(BOND)=52.452 E(ANGL)=48.918 | | E(DIHE)=9.694 E(IMPR)=25.216 E(VDW )=35.887 E(ELEC)=99.185 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=5.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6915.169 E(kin)=6594.059 temperature=371.796 | | Etotal =-13509.229 grad(E)=29.819 E(BOND)=2293.237 E(ANGL)=1802.017 | | E(DIHE)=2871.133 E(IMPR)=347.759 E(VDW )=715.866 E(ELEC)=-21651.364 | | E(HARM)=0.000 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=94.804 | | 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)=-6861.227 E(kin)=6658.791 temperature=375.446 | | Etotal =-13520.017 grad(E)=30.075 E(BOND)=2278.132 E(ANGL)=1819.052 | | E(DIHE)=2856.863 E(IMPR)=326.027 E(VDW )=730.997 E(ELEC)=-21639.611 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=93.098 | | 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)=34.619 E(kin)=46.399 temperature=2.616 | | Etotal =55.291 grad(E)=0.218 E(BOND)=40.192 E(ANGL)=26.350 | | E(DIHE)=7.230 E(IMPR)=14.945 E(VDW )=36.397 E(ELEC)=40.937 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=5.235 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6742.684 E(kin)=6686.948 temperature=377.034 | | Etotal =-13429.632 grad(E)=30.209 E(BOND)=2291.334 E(ANGL)=1833.152 | | E(DIHE)=2853.392 E(IMPR)=336.846 E(VDW )=679.189 E(ELEC)=-21532.628 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=92.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.227 E(kin)=59.283 temperature=3.343 | | Etotal =139.234 grad(E)=0.283 E(BOND)=48.555 E(ANGL)=41.742 | | E(DIHE)=9.229 E(IMPR)=23.380 E(VDW )=63.169 E(ELEC)=131.156 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6989.864 E(kin)=6673.084 temperature=376.252 | | Etotal =-13662.949 grad(E)=29.586 E(BOND)=2239.917 E(ANGL)=1813.921 | | E(DIHE)=2839.830 E(IMPR)=321.839 E(VDW )=787.625 E(ELEC)=-21781.772 | | E(HARM)=0.000 E(CDIH)=11.722 E(NCS )=0.000 E(NOE )=103.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6984.723 E(kin)=6662.059 temperature=375.630 | | Etotal =-13646.782 grad(E)=29.893 E(BOND)=2259.316 E(ANGL)=1805.060 | | E(DIHE)=2847.465 E(IMPR)=324.637 E(VDW )=687.576 E(ELEC)=-21675.122 | | E(HARM)=0.000 E(CDIH)=12.254 E(NCS )=0.000 E(NOE )=92.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.410 E(kin)=45.000 temperature=2.537 | | Etotal =54.783 grad(E)=0.234 E(BOND)=40.344 E(ANGL)=28.516 | | E(DIHE)=10.220 E(IMPR)=22.022 E(VDW )=79.633 E(ELEC)=77.232 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6823.364 E(kin)=6678.652 temperature=376.566 | | Etotal =-13502.016 grad(E)=30.104 E(BOND)=2280.661 E(ANGL)=1823.788 | | E(DIHE)=2851.417 E(IMPR)=332.776 E(VDW )=681.985 E(ELEC)=-21580.126 | | E(HARM)=0.000 E(CDIH)=14.885 E(NCS )=0.000 E(NOE )=92.600 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.269 E(kin)=56.175 temperature=3.167 | | Etotal =156.215 grad(E)=0.306 E(BOND)=48.395 E(ANGL)=40.100 | | E(DIHE)=9.970 E(IMPR)=23.648 E(VDW )=69.208 E(ELEC)=134.046 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7127.316 E(kin)=6664.254 temperature=375.754 | | Etotal =-13791.570 grad(E)=29.729 E(BOND)=2232.569 E(ANGL)=1780.336 | | E(DIHE)=2857.236 E(IMPR)=348.048 E(VDW )=814.113 E(ELEC)=-21934.275 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=94.358 | | 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)=-7028.626 E(kin)=6668.614 temperature=376.000 | | Etotal =-13697.240 grad(E)=29.849 E(BOND)=2255.158 E(ANGL)=1809.245 | | E(DIHE)=2843.599 E(IMPR)=334.220 E(VDW )=767.838 E(ELEC)=-21813.529 | | E(HARM)=0.000 E(CDIH)=13.110 E(NCS )=0.000 E(NOE )=93.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.839 E(kin)=37.238 temperature=2.100 | | Etotal =72.818 grad(E)=0.282 E(BOND)=42.040 E(ANGL)=35.367 | | E(DIHE)=12.749 E(IMPR)=10.695 E(VDW )=18.130 E(ELEC)=73.826 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6874.679 E(kin)=6676.142 temperature=376.424 | | Etotal =-13550.822 grad(E)=30.040 E(BOND)=2274.285 E(ANGL)=1820.152 | | E(DIHE)=2849.462 E(IMPR)=333.137 E(VDW )=703.448 E(ELEC)=-21638.477 | | E(HARM)=0.000 E(CDIH)=14.441 E(NCS )=0.000 E(NOE )=92.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.241 E(kin)=52.271 temperature=2.947 | | Etotal =163.628 grad(E)=0.320 E(BOND)=48.170 E(ANGL)=39.476 | | E(DIHE)=11.254 E(IMPR)=21.175 E(VDW )=71.109 E(ELEC)=158.282 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.03774 -0.00291 0.04726 ang. mom. [amu A/ps] :-354091.51847 256086.35918 238466.09989 kin. ener. [Kcal/mol] : 1.30337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7435.838 E(kin)=6203.534 temperature=349.777 | | Etotal =-13639.372 grad(E)=29.685 E(BOND)=2196.980 E(ANGL)=1828.904 | | E(DIHE)=2857.236 E(IMPR)=487.267 E(VDW )=814.113 E(ELEC)=-21934.275 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=94.358 | | 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 758964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7954.771 E(kin)=6207.578 temperature=350.005 | | Etotal =-14162.349 grad(E)=28.881 E(BOND)=2173.959 E(ANGL)=1684.345 | | E(DIHE)=2848.874 E(IMPR)=321.908 E(VDW )=759.969 E(ELEC)=-22060.053 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=98.303 | | 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)=-7737.124 E(kin)=6271.298 temperature=353.598 | | Etotal =-14008.421 grad(E)=29.248 E(BOND)=2208.195 E(ANGL)=1691.758 | | E(DIHE)=2849.210 E(IMPR)=353.917 E(VDW )=763.969 E(ELEC)=-21981.640 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=92.240 | | 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)=156.315 E(kin)=48.911 temperature=2.758 | | Etotal =140.294 grad(E)=0.242 E(BOND)=37.921 E(ANGL)=39.586 | | E(DIHE)=6.893 E(IMPR)=40.173 E(VDW )=45.523 E(ELEC)=34.204 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=6.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7953.651 E(kin)=6231.920 temperature=351.378 | | Etotal =-14185.571 grad(E)=28.712 E(BOND)=2137.847 E(ANGL)=1675.204 | | E(DIHE)=2865.648 E(IMPR)=335.073 E(VDW )=783.188 E(ELEC)=-22087.968 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=93.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7965.267 E(kin)=6207.480 temperature=350.000 | | Etotal =-14172.747 grad(E)=28.966 E(BOND)=2177.259 E(ANGL)=1668.314 | | E(DIHE)=2861.421 E(IMPR)=326.698 E(VDW )=799.840 E(ELEC)=-22114.010 | | E(HARM)=0.000 E(CDIH)=12.846 E(NCS )=0.000 E(NOE )=94.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.175 E(kin)=36.735 temperature=2.071 | | Etotal =43.018 grad(E)=0.179 E(BOND)=27.920 E(ANGL)=26.549 | | E(DIHE)=15.245 E(IMPR)=9.756 E(VDW )=13.983 E(ELEC)=24.233 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=1.947 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7851.195 E(kin)=6239.389 temperature=351.799 | | Etotal =-14090.584 grad(E)=29.107 E(BOND)=2192.727 E(ANGL)=1680.036 | | E(DIHE)=2855.315 E(IMPR)=340.308 E(VDW )=781.904 E(ELEC)=-22047.825 | | E(HARM)=0.000 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=93.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.996 E(kin)=53.750 temperature=3.031 | | Etotal =132.353 grad(E)=0.255 E(BOND)=36.716 E(ANGL)=35.684 | | E(DIHE)=13.313 E(IMPR)=32.245 E(VDW )=38.153 E(ELEC)=72.519 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8009.578 E(kin)=6246.062 temperature=352.175 | | Etotal =-14255.640 grad(E)=28.925 E(BOND)=2173.449 E(ANGL)=1635.411 | | E(DIHE)=2839.215 E(IMPR)=322.340 E(VDW )=863.527 E(ELEC)=-22204.064 | | E(HARM)=0.000 E(CDIH)=11.700 E(NCS )=0.000 E(NOE )=102.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7970.265 E(kin)=6215.359 temperature=350.444 | | Etotal =-14185.624 grad(E)=28.903 E(BOND)=2181.225 E(ANGL)=1656.546 | | E(DIHE)=2852.597 E(IMPR)=334.200 E(VDW )=807.408 E(ELEC)=-22119.904 | | E(HARM)=0.000 E(CDIH)=12.311 E(NCS )=0.000 E(NOE )=89.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.330 E(kin)=35.471 temperature=2.000 | | Etotal =46.131 grad(E)=0.145 E(BOND)=28.492 E(ANGL)=20.702 | | E(DIHE)=10.803 E(IMPR)=7.445 E(VDW )=24.950 E(ELEC)=55.406 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=9.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7890.885 E(kin)=6231.379 temperature=351.347 | | Etotal =-14122.264 grad(E)=29.039 E(BOND)=2188.893 E(ANGL)=1672.206 | | E(DIHE)=2854.409 E(IMPR)=338.272 E(VDW )=790.406 E(ELEC)=-22071.851 | | E(HARM)=0.000 E(CDIH)=13.029 E(NCS )=0.000 E(NOE )=92.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.259 E(kin)=49.737 temperature=2.804 | | Etotal =119.978 grad(E)=0.244 E(BOND)=34.622 E(ANGL)=33.382 | | E(DIHE)=12.597 E(IMPR)=26.831 E(VDW )=36.366 E(ELEC)=75.391 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=7.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8044.047 E(kin)=6183.122 temperature=348.626 | | Etotal =-14227.168 grad(E)=28.912 E(BOND)=2174.523 E(ANGL)=1656.375 | | E(DIHE)=2855.398 E(IMPR)=315.669 E(VDW )=840.520 E(ELEC)=-22181.998 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=95.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8047.314 E(kin)=6210.627 temperature=350.177 | | Etotal =-14257.941 grad(E)=28.811 E(BOND)=2173.377 E(ANGL)=1657.317 | | E(DIHE)=2855.728 E(IMPR)=319.008 E(VDW )=859.068 E(ELEC)=-22229.605 | | E(HARM)=0.000 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=93.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.384 E(kin)=34.455 temperature=1.943 | | Etotal =35.587 grad(E)=0.156 E(BOND)=28.534 E(ANGL)=18.776 | | E(DIHE)=6.834 E(IMPR)=12.621 E(VDW )=19.409 E(ELEC)=23.437 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7929.992 E(kin)=6226.191 temperature=351.055 | | Etotal =-14156.183 grad(E)=28.982 E(BOND)=2185.014 E(ANGL)=1668.484 | | E(DIHE)=2854.739 E(IMPR)=333.456 E(VDW )=807.571 E(ELEC)=-22111.290 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=92.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.684 E(kin)=47.253 temperature=2.664 | | Etotal =120.682 grad(E)=0.246 E(BOND)=33.878 E(ANGL)=31.072 | | E(DIHE)=11.447 E(IMPR)=25.482 E(VDW )=44.385 E(ELEC)=95.217 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=6.635 | | 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] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.01659 0.01433 -0.02705 ang. mom. [amu A/ps] :-429127.88491-435273.33152-460798.23375 kin. ener. [Kcal/mol] : 0.43095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8325.316 E(kin)=5763.391 temperature=324.960 | | Etotal =-14088.707 grad(E)=28.952 E(BOND)=2139.639 E(ANGL)=1703.453 | | E(DIHE)=2855.398 E(IMPR)=441.937 E(VDW )=840.520 E(ELEC)=-22181.998 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=95.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8833.127 E(kin)=5823.720 temperature=328.362 | | Etotal =-14656.847 grad(E)=27.867 E(BOND)=2034.667 E(ANGL)=1605.507 | | E(DIHE)=2874.875 E(IMPR)=310.724 E(VDW )=788.886 E(ELEC)=-22383.567 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=100.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8635.279 E(kin)=5827.026 temperature=328.548 | | Etotal =-14462.305 grad(E)=28.302 E(BOND)=2067.320 E(ANGL)=1627.624 | | E(DIHE)=2868.461 E(IMPR)=341.703 E(VDW )=773.189 E(ELEC)=-22249.989 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=95.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.778 E(kin)=37.630 temperature=2.122 | | Etotal =132.619 grad(E)=0.227 E(BOND)=24.214 E(ANGL)=26.856 | | E(DIHE)=5.998 E(IMPR)=29.226 E(VDW )=26.387 E(ELEC)=65.052 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8983.838 E(kin)=5743.224 temperature=323.823 | | Etotal =-14727.062 grad(E)=28.076 E(BOND)=2048.534 E(ANGL)=1635.194 | | E(DIHE)=2864.463 E(IMPR)=317.103 E(VDW )=776.111 E(ELEC)=-22475.018 | | E(HARM)=0.000 E(CDIH)=10.208 E(NCS )=0.000 E(NOE )=96.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8929.892 E(kin)=5781.407 temperature=325.976 | | Etotal =-14711.298 grad(E)=27.931 E(BOND)=2040.579 E(ANGL)=1586.193 | | E(DIHE)=2866.572 E(IMPR)=326.113 E(VDW )=799.098 E(ELEC)=-22435.943 | | E(HARM)=0.000 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=92.141 | | 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)=50.288 E(kin)=27.643 temperature=1.559 | | Etotal =49.968 grad(E)=0.168 E(BOND)=33.394 E(ANGL)=29.047 | | E(DIHE)=5.318 E(IMPR)=11.982 E(VDW )=30.389 E(ELEC)=35.593 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8782.585 E(kin)=5804.216 temperature=327.262 | | Etotal =-14586.802 grad(E)=28.116 E(BOND)=2053.950 E(ANGL)=1606.909 | | E(DIHE)=2867.516 E(IMPR)=333.908 E(VDW )=786.144 E(ELEC)=-22342.966 | | E(HARM)=0.000 E(CDIH)=14.061 E(NCS )=0.000 E(NOE )=93.676 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.927 E(kin)=40.129 temperature=2.263 | | Etotal =159.818 grad(E)=0.273 E(BOND)=32.086 E(ANGL)=34.808 | | E(DIHE)=5.746 E(IMPR)=23.656 E(VDW )=31.268 E(ELEC)=106.743 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9050.679 E(kin)=5794.902 temperature=326.737 | | Etotal =-14845.580 grad(E)=27.762 E(BOND)=2057.842 E(ANGL)=1559.279 | | E(DIHE)=2832.792 E(IMPR)=304.427 E(VDW )=892.145 E(ELEC)=-22601.970 | | E(HARM)=0.000 E(CDIH)=13.043 E(NCS )=0.000 E(NOE )=96.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8986.134 E(kin)=5772.928 temperature=325.498 | | Etotal =-14759.062 grad(E)=27.881 E(BOND)=2039.578 E(ANGL)=1587.620 | | E(DIHE)=2860.911 E(IMPR)=325.105 E(VDW )=866.086 E(ELEC)=-22540.992 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=90.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.111 E(kin)=32.921 temperature=1.856 | | Etotal =46.851 grad(E)=0.194 E(BOND)=27.519 E(ANGL)=20.314 | | E(DIHE)=11.393 E(IMPR)=17.796 E(VDW )=32.773 E(ELEC)=51.850 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8850.435 E(kin)=5793.787 temperature=326.674 | | Etotal =-14644.222 grad(E)=28.038 E(BOND)=2049.159 E(ANGL)=1600.479 | | E(DIHE)=2865.314 E(IMPR)=330.974 E(VDW )=812.791 E(ELEC)=-22408.975 | | E(HARM)=0.000 E(CDIH)=13.419 E(NCS )=0.000 E(NOE )=92.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.960 E(kin)=40.650 temperature=2.292 | | Etotal =156.056 grad(E)=0.273 E(BOND)=31.379 E(ANGL)=32.062 | | E(DIHE)=8.659 E(IMPR)=22.268 E(VDW )=49.295 E(ELEC)=131.173 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9100.899 E(kin)=5796.561 temperature=326.830 | | Etotal =-14897.460 grad(E)=27.576 E(BOND)=1994.281 E(ANGL)=1596.135 | | E(DIHE)=2870.281 E(IMPR)=331.299 E(VDW )=955.827 E(ELEC)=-22759.551 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=104.855 | | 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)=-9093.191 E(kin)=5770.568 temperature=325.365 | | Etotal =-14863.759 grad(E)=27.751 E(BOND)=2031.510 E(ANGL)=1570.482 | | E(DIHE)=2846.310 E(IMPR)=306.503 E(VDW )=952.336 E(ELEC)=-22682.552 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=98.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.135 E(kin)=26.583 temperature=1.499 | | Etotal =25.104 grad(E)=0.151 E(BOND)=34.940 E(ANGL)=22.014 | | E(DIHE)=9.604 E(IMPR)=14.279 E(VDW )=45.493 E(ELEC)=72.830 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=2.984 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8911.124 E(kin)=5787.982 temperature=326.347 | | Etotal =-14699.106 grad(E)=27.966 E(BOND)=2044.747 E(ANGL)=1592.980 | | E(DIHE)=2860.563 E(IMPR)=324.856 E(VDW )=847.677 E(ELEC)=-22477.369 | | E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=94.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.837 E(kin)=38.949 temperature=2.196 | | Etotal =165.709 grad(E)=0.278 E(BOND)=33.198 E(ANGL)=32.571 | | E(DIHE)=12.125 E(IMPR)=23.133 E(VDW )=77.402 E(ELEC)=168.120 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.02343 -0.01939 -0.06786 ang. mom. [amu A/ps] : 9831.84495 -94476.53373 155925.64934 kin. ener. [Kcal/mol] : 1.96620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9374.955 E(kin)=5377.521 temperature=303.204 | | Etotal =-14752.476 grad(E)=27.756 E(BOND)=1964.100 E(ANGL)=1641.810 | | E(DIHE)=2870.281 E(IMPR)=460.789 E(VDW )=955.827 E(ELEC)=-22759.551 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=104.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10009.575 E(kin)=5385.017 temperature=303.626 | | Etotal =-15394.592 grad(E)=26.443 E(BOND)=1925.786 E(ANGL)=1476.809 | | E(DIHE)=2859.588 E(IMPR)=291.358 E(VDW )=885.629 E(ELEC)=-22941.734 | | E(HARM)=0.000 E(CDIH)=10.360 E(NCS )=0.000 E(NOE )=97.613 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9779.760 E(kin)=5397.891 temperature=304.352 | | Etotal =-15177.651 grad(E)=27.051 E(BOND)=1941.348 E(ANGL)=1517.345 | | E(DIHE)=2859.919 E(IMPR)=312.751 E(VDW )=928.755 E(ELEC)=-22846.327 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=96.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.668 E(kin)=53.710 temperature=3.028 | | Etotal =157.287 grad(E)=0.363 E(BOND)=43.119 E(ANGL)=36.168 | | E(DIHE)=5.892 E(IMPR)=35.628 E(VDW )=41.564 E(ELEC)=42.346 | | E(HARM)=0.000 E(CDIH)=3.272 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 | ------------------------------------------------------------------------------- NBONDS: found 770932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10061.547 E(kin)=5361.720 temperature=302.313 | | Etotal =-15423.267 grad(E)=26.332 E(BOND)=1925.820 E(ANGL)=1463.614 | | E(DIHE)=2870.277 E(IMPR)=284.537 E(VDW )=1009.901 E(ELEC)=-23081.133 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=87.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10054.968 E(kin)=5326.623 temperature=300.334 | | Etotal =-15381.591 grad(E)=26.692 E(BOND)=1916.812 E(ANGL)=1491.738 | | E(DIHE)=2864.465 E(IMPR)=306.080 E(VDW )=980.141 E(ELEC)=-23043.085 | | E(HARM)=0.000 E(CDIH)=12.862 E(NCS )=0.000 E(NOE )=89.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.691 E(kin)=35.770 temperature=2.017 | | Etotal =35.449 grad(E)=0.306 E(BOND)=26.796 E(ANGL)=29.194 | | E(DIHE)=6.381 E(IMPR)=17.727 E(VDW )=52.672 E(ELEC)=47.923 | | E(HARM)=0.000 E(CDIH)=2.686 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 100 steps ----------------------------- | E(kin)+E(total)=-9917.364 E(kin)=5362.257 temperature=302.343 | | Etotal =-15279.621 grad(E)=26.871 E(BOND)=1929.080 E(ANGL)=1504.541 | | E(DIHE)=2862.192 E(IMPR)=309.416 E(VDW )=954.448 E(ELEC)=-22944.706 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=92.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.888 E(kin)=57.895 temperature=3.264 | | Etotal =152.957 grad(E)=0.381 E(BOND)=37.936 E(ANGL)=35.272 | | E(DIHE)=6.548 E(IMPR)=28.336 E(VDW )=53.954 E(ELEC)=108.274 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10031.552 E(kin)=5363.291 temperature=302.401 | | Etotal =-15394.844 grad(E)=26.766 E(BOND)=1898.569 E(ANGL)=1480.953 | | E(DIHE)=2877.362 E(IMPR)=309.742 E(VDW )=970.932 E(ELEC)=-23044.174 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=101.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10041.643 E(kin)=5318.136 temperature=299.855 | | Etotal =-15359.780 grad(E)=26.710 E(BOND)=1917.613 E(ANGL)=1484.874 | | E(DIHE)=2875.686 E(IMPR)=297.669 E(VDW )=971.872 E(ELEC)=-23015.854 | | E(HARM)=0.000 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=95.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.058 E(kin)=29.766 temperature=1.678 | | Etotal =30.423 grad(E)=0.230 E(BOND)=30.039 E(ANGL)=27.714 | | E(DIHE)=6.312 E(IMPR)=12.533 E(VDW )=19.172 E(ELEC)=35.543 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=8.944 | | 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)=-9958.790 E(kin)=5347.550 temperature=301.514 | | Etotal =-15306.341 grad(E)=26.818 E(BOND)=1925.257 E(ANGL)=1497.985 | | E(DIHE)=2866.690 E(IMPR)=305.500 E(VDW )=960.256 E(ELEC)=-22968.422 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=93.559 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.157 E(kin)=54.429 temperature=3.069 | | Etotal =131.657 grad(E)=0.347 E(BOND)=35.909 E(ANGL)=34.226 | | E(DIHE)=9.074 E(IMPR)=24.866 E(VDW )=46.159 E(ELEC)=96.755 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=8.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10137.120 E(kin)=5326.972 temperature=300.353 | | Etotal =-15464.093 grad(E)=26.710 E(BOND)=1931.768 E(ANGL)=1478.028 | | E(DIHE)=2861.525 E(IMPR)=287.136 E(VDW )=1091.037 E(ELEC)=-23213.073 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=88.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10144.407 E(kin)=5333.260 temperature=300.708 | | Etotal =-15477.667 grad(E)=26.595 E(BOND)=1914.421 E(ANGL)=1465.817 | | E(DIHE)=2864.782 E(IMPR)=290.705 E(VDW )=1024.925 E(ELEC)=-23144.791 | | E(HARM)=0.000 E(CDIH)=11.441 E(NCS )=0.000 E(NOE )=95.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.430 E(kin)=39.606 temperature=2.233 | | Etotal =37.401 grad(E)=0.205 E(BOND)=27.448 E(ANGL)=25.443 | | E(DIHE)=8.604 E(IMPR)=12.083 E(VDW )=57.948 E(ELEC)=64.580 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=9.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10005.195 E(kin)=5343.978 temperature=301.312 | | Etotal =-15349.172 grad(E)=26.762 E(BOND)=1922.548 E(ANGL)=1489.943 | | E(DIHE)=2866.213 E(IMPR)=301.801 E(VDW )=976.423 E(ELEC)=-23012.514 | | E(HARM)=0.000 E(CDIH)=12.486 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 200 steps ----------------------- | E(kin)+E(total)=167.442 E(kin)=51.501 temperature=2.904 | | Etotal =137.308 grad(E)=0.331 E(BOND)=34.314 E(ANGL)=35.134 | | E(DIHE)=8.997 E(IMPR)=23.265 E(VDW )=56.760 E(ELEC)=117.882 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=8.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.01143 0.01788 -0.02875 ang. mom. [amu A/ps] :-106671.95675 59603.19320 242395.08532 kin. ener. [Kcal/mol] : 0.45391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10457.776 E(kin)=4895.816 temperature=276.043 | | Etotal =-15353.592 grad(E)=26.923 E(BOND)=1901.619 E(ANGL)=1521.591 | | E(DIHE)=2861.525 E(IMPR)=384.223 E(VDW )=1091.037 E(ELEC)=-23213.073 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=88.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10962.400 E(kin)=4916.866 temperature=277.230 | | Etotal =-15879.266 grad(E)=25.916 E(BOND)=1853.828 E(ANGL)=1352.417 | | E(DIHE)=2870.584 E(IMPR)=307.237 E(VDW )=977.044 E(ELEC)=-23344.942 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=99.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10752.335 E(kin)=4939.420 temperature=278.502 | | Etotal =-15691.755 grad(E)=26.275 E(BOND)=1872.733 E(ANGL)=1391.941 | | E(DIHE)=2865.346 E(IMPR)=302.603 E(VDW )=990.828 E(ELEC)=-23221.938 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=95.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.885 E(kin)=32.097 temperature=1.810 | | Etotal =130.935 grad(E)=0.225 E(BOND)=36.076 E(ANGL)=41.968 | | E(DIHE)=4.191 E(IMPR)=19.845 E(VDW )=31.231 E(ELEC)=53.775 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11072.246 E(kin)=4907.250 temperature=276.688 | | Etotal =-15979.496 grad(E)=25.938 E(BOND)=1862.845 E(ANGL)=1374.183 | | E(DIHE)=2877.985 E(IMPR)=277.720 E(VDW )=1079.216 E(ELEC)=-23549.077 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=87.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11018.567 E(kin)=4890.939 temperature=275.768 | | Etotal =-15909.506 grad(E)=25.946 E(BOND)=1862.386 E(ANGL)=1394.233 | | E(DIHE)=2873.815 E(IMPR)=277.784 E(VDW )=1055.302 E(ELEC)=-23476.680 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=93.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.695 E(kin)=26.305 temperature=1.483 | | Etotal =33.982 grad(E)=0.133 E(BOND)=33.252 E(ANGL)=24.106 | | E(DIHE)=11.112 E(IMPR)=11.430 E(VDW )=48.162 E(ELEC)=61.851 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10885.451 E(kin)=4915.180 temperature=277.135 | | Etotal =-15800.631 grad(E)=26.110 E(BOND)=1867.560 E(ANGL)=1393.087 | | E(DIHE)=2869.581 E(IMPR)=290.193 E(VDW )=1023.065 E(ELEC)=-23349.309 | | E(HARM)=0.000 E(CDIH)=10.727 E(NCS )=0.000 E(NOE )=94.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.909 E(kin)=38.062 temperature=2.146 | | Etotal =144.925 grad(E)=0.247 E(BOND)=35.077 E(ANGL)=34.242 | | E(DIHE)=9.405 E(IMPR)=20.401 E(VDW )=51.833 E(ELEC)=139.935 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11170.645 E(kin)=4860.301 temperature=274.041 | | Etotal =-16030.947 grad(E)=25.685 E(BOND)=1847.392 E(ANGL)=1335.343 | | E(DIHE)=2861.160 E(IMPR)=293.845 E(VDW )=1041.911 E(ELEC)=-23526.933 | | E(HARM)=0.000 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=97.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11133.436 E(kin)=4887.967 temperature=275.601 | | Etotal =-16021.404 grad(E)=25.727 E(BOND)=1829.969 E(ANGL)=1358.173 | | E(DIHE)=2867.186 E(IMPR)=282.558 E(VDW )=1065.715 E(ELEC)=-23530.505 | | E(HARM)=0.000 E(CDIH)=13.780 E(NCS )=0.000 E(NOE )=91.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.210 E(kin)=23.462 temperature=1.323 | | Etotal =31.037 grad(E)=0.164 E(BOND)=30.165 E(ANGL)=25.949 | | E(DIHE)=5.917 E(IMPR)=9.949 E(VDW )=15.890 E(ELEC)=31.663 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=9.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10968.113 E(kin)=4906.109 temperature=276.624 | | Etotal =-15874.222 grad(E)=25.982 E(BOND)=1855.029 E(ANGL)=1381.449 | | E(DIHE)=2868.782 E(IMPR)=287.648 E(VDW )=1037.282 E(ELEC)=-23409.708 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=93.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.046 E(kin)=36.247 temperature=2.044 | | Etotal =158.602 grad(E)=0.287 E(BOND)=37.915 E(ANGL)=35.736 | | E(DIHE)=8.480 E(IMPR)=17.984 E(VDW )=47.745 E(ELEC)=143.822 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=7.181 | | 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 779050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11181.695 E(kin)=4838.842 temperature=272.831 | | Etotal =-16020.537 grad(E)=25.671 E(BOND)=1859.399 E(ANGL)=1364.136 | | E(DIHE)=2867.539 E(IMPR)=277.304 E(VDW )=1124.504 E(ELEC)=-23621.399 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=97.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11154.736 E(kin)=4877.830 temperature=275.029 | | Etotal =-16032.567 grad(E)=25.683 E(BOND)=1829.476 E(ANGL)=1366.755 | | E(DIHE)=2867.069 E(IMPR)=283.156 E(VDW )=1087.983 E(ELEC)=-23571.074 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=91.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.215 E(kin)=27.819 temperature=1.569 | | Etotal =34.784 grad(E)=0.168 E(BOND)=29.157 E(ANGL)=27.293 | | E(DIHE)=6.863 E(IMPR)=10.738 E(VDW )=28.817 E(ELEC)=58.027 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=5.318 | | 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)=-11014.769 E(kin)=4899.039 temperature=276.225 | | Etotal =-15913.808 grad(E)=25.908 E(BOND)=1848.641 E(ANGL)=1377.776 | | E(DIHE)=2868.354 E(IMPR)=286.525 E(VDW )=1049.957 E(ELEC)=-23450.049 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=92.999 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.541 E(kin)=36.453 temperature=2.055 | | Etotal =154.498 grad(E)=0.293 E(BOND)=37.592 E(ANGL)=34.416 | | E(DIHE)=8.140 E(IMPR)=16.589 E(VDW )=48.982 E(ELEC)=145.731 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00346 -0.00454 0.02881 ang. mom. [amu A/ps] : -57727.08493-135980.79853 142853.95403 kin. ener. [Kcal/mol] : 0.30662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11520.530 E(kin)=4395.858 temperature=247.854 | | Etotal =-15916.388 grad(E)=26.027 E(BOND)=1831.547 E(ANGL)=1406.061 | | E(DIHE)=2867.539 E(IMPR)=367.380 E(VDW )=1124.504 E(ELEC)=-23621.399 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=97.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12031.472 E(kin)=4485.262 temperature=252.895 | | Etotal =-16516.734 grad(E)=24.709 E(BOND)=1752.908 E(ANGL)=1277.354 | | E(DIHE)=2853.884 E(IMPR)=272.039 E(VDW )=1065.505 E(ELEC)=-23846.639 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=94.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11843.549 E(kin)=4497.914 temperature=253.608 | | Etotal =-16341.464 grad(E)=24.994 E(BOND)=1751.826 E(ANGL)=1290.020 | | E(DIHE)=2859.335 E(IMPR)=282.766 E(VDW )=1101.459 E(ELEC)=-23739.063 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=97.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.553 E(kin)=46.354 temperature=2.614 | | Etotal =132.297 grad(E)=0.307 E(BOND)=29.779 E(ANGL)=29.655 | | E(DIHE)=7.854 E(IMPR)=15.940 E(VDW )=17.476 E(ELEC)=75.935 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12119.619 E(kin)=4458.004 temperature=251.358 | | Etotal =-16577.623 grad(E)=24.556 E(BOND)=1778.580 E(ANGL)=1258.027 | | E(DIHE)=2860.692 E(IMPR)=260.813 E(VDW )=1139.072 E(ELEC)=-23967.648 | | E(HARM)=0.000 E(CDIH)=11.360 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)=-12129.229 E(kin)=4443.888 temperature=250.562 | | Etotal =-16573.117 grad(E)=24.620 E(BOND)=1731.623 E(ANGL)=1249.985 | | E(DIHE)=2861.736 E(IMPR)=267.387 E(VDW )=1125.051 E(ELEC)=-23908.652 | | E(HARM)=0.000 E(CDIH)=11.415 E(NCS )=0.000 E(NOE )=88.337 | | 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)=34.670 E(kin)=38.125 temperature=2.150 | | Etotal =38.838 grad(E)=0.242 E(BOND)=37.147 E(ANGL)=28.006 | | E(DIHE)=7.421 E(IMPR)=8.589 E(VDW )=30.281 E(ELEC)=56.023 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11986.389 E(kin)=4470.901 temperature=252.085 | | Etotal =-16457.290 grad(E)=24.807 E(BOND)=1741.724 E(ANGL)=1270.003 | | E(DIHE)=2860.536 E(IMPR)=275.077 E(VDW )=1113.255 E(ELEC)=-23823.857 | | E(HARM)=0.000 E(CDIH)=12.895 E(NCS )=0.000 E(NOE )=93.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.800 E(kin)=50.307 temperature=2.837 | | Etotal =151.398 grad(E)=0.334 E(BOND)=35.148 E(ANGL)=35.108 | | E(DIHE)=7.734 E(IMPR)=14.935 E(VDW )=27.392 E(ELEC)=107.900 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12256.710 E(kin)=4455.363 temperature=251.209 | | Etotal =-16712.073 grad(E)=24.233 E(BOND)=1733.990 E(ANGL)=1239.236 | | E(DIHE)=2848.611 E(IMPR)=237.791 E(VDW )=1114.796 E(ELEC)=-23985.009 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=90.588 | | 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)=-12208.708 E(kin)=4450.330 temperature=250.925 | | Etotal =-16659.038 grad(E)=24.518 E(BOND)=1725.109 E(ANGL)=1260.693 | | E(DIHE)=2856.117 E(IMPR)=261.501 E(VDW )=1124.000 E(ELEC)=-23991.958 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=94.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.931 E(kin)=18.912 temperature=1.066 | | Etotal =38.566 grad(E)=0.127 E(BOND)=29.182 E(ANGL)=21.423 | | E(DIHE)=9.382 E(IMPR)=11.082 E(VDW )=9.558 E(ELEC)=31.115 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=7.160 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12060.496 E(kin)=4464.044 temperature=251.699 | | Etotal =-16524.540 grad(E)=24.711 E(BOND)=1736.186 E(ANGL)=1266.900 | | E(DIHE)=2859.063 E(IMPR)=270.551 E(VDW )=1116.837 E(ELEC)=-23879.891 | | E(HARM)=0.000 E(CDIH)=12.132 E(NCS )=0.000 E(NOE )=93.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.052 E(kin)=43.594 temperature=2.458 | | Etotal =157.549 grad(E)=0.313 E(BOND)=34.188 E(ANGL)=31.527 | | E(DIHE)=8.577 E(IMPR)=15.185 E(VDW )=23.587 E(ELEC)=119.849 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=6.612 | | 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 784814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12274.394 E(kin)=4455.098 temperature=251.194 | | Etotal =-16729.492 grad(E)=24.566 E(BOND)=1761.224 E(ANGL)=1243.043 | | E(DIHE)=2852.368 E(IMPR)=269.819 E(VDW )=1126.373 E(ELEC)=-24077.249 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=82.446 | | 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)=-12236.743 E(kin)=4436.943 temperature=250.170 | | Etotal =-16673.685 grad(E)=24.471 E(BOND)=1717.024 E(ANGL)=1244.456 | | E(DIHE)=2853.881 E(IMPR)=267.900 E(VDW )=1126.055 E(ELEC)=-23986.703 | | E(HARM)=0.000 E(CDIH)=10.229 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.148 E(kin)=25.168 temperature=1.419 | | Etotal =31.556 grad(E)=0.132 E(BOND)=33.957 E(ANGL)=25.035 | | E(DIHE)=5.950 E(IMPR)=12.171 E(VDW )=14.607 E(ELEC)=45.460 | | E(HARM)=0.000 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=4.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12104.557 E(kin)=4457.269 temperature=251.316 | | Etotal =-16561.826 grad(E)=24.651 E(BOND)=1731.396 E(ANGL)=1261.289 | | E(DIHE)=2857.767 E(IMPR)=269.888 E(VDW )=1119.141 E(ELEC)=-23906.594 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=93.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.930 E(kin)=41.490 temperature=2.339 | | Etotal =151.776 grad(E)=0.298 E(BOND)=35.124 E(ANGL)=31.569 | | E(DIHE)=8.310 E(IMPR)=14.536 E(VDW )=22.057 E(ELEC)=115.882 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=6.179 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.00115 0.01559 -0.00676 ang. mom. [amu A/ps] : 16402.31292 126863.14541 -50219.38021 kin. ener. [Kcal/mol] : 0.10312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12674.235 E(kin)=3954.971 temperature=222.995 | | Etotal =-16629.207 grad(E)=25.110 E(BOND)=1735.096 E(ANGL)=1282.633 | | E(DIHE)=2852.368 E(IMPR)=356.642 E(VDW )=1126.373 E(ELEC)=-24077.249 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=82.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13085.617 E(kin)=4042.768 temperature=227.945 | | Etotal =-17128.385 grad(E)=23.836 E(BOND)=1655.958 E(ANGL)=1146.419 | | E(DIHE)=2853.841 E(IMPR)=269.185 E(VDW )=1094.973 E(ELEC)=-24243.393 | | E(HARM)=0.000 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=86.309 | | 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)=-12924.267 E(kin)=4041.837 temperature=227.893 | | Etotal =-16966.103 grad(E)=24.194 E(BOND)=1649.284 E(ANGL)=1192.575 | | E(DIHE)=2860.626 E(IMPR)=266.868 E(VDW )=1094.207 E(ELEC)=-24137.358 | | E(HARM)=0.000 E(CDIH)=10.917 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.363 E(kin)=32.905 temperature=1.855 | | Etotal =107.610 grad(E)=0.231 E(BOND)=35.257 E(ANGL)=29.767 | | E(DIHE)=5.095 E(IMPR)=13.541 E(VDW )=23.201 E(ELEC)=60.529 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13193.894 E(kin)=3951.091 temperature=222.776 | | Etotal =-17144.985 grad(E)=23.886 E(BOND)=1650.064 E(ANGL)=1147.836 | | E(DIHE)=2867.430 E(IMPR)=260.233 E(VDW )=1261.558 E(ELEC)=-24440.497 | | E(HARM)=0.000 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=95.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13162.894 E(kin)=4001.576 temperature=225.623 | | Etotal =-17164.470 grad(E)=23.868 E(BOND)=1633.286 E(ANGL)=1170.964 | | E(DIHE)=2854.094 E(IMPR)=256.312 E(VDW )=1163.735 E(ELEC)=-24349.413 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=95.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.005 E(kin)=22.400 temperature=1.263 | | Etotal =33.819 grad(E)=0.131 E(BOND)=34.605 E(ANGL)=23.076 | | E(DIHE)=6.036 E(IMPR)=9.949 E(VDW )=46.514 E(ELEC)=69.731 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=6.026 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13043.580 E(kin)=4021.706 temperature=226.758 | | Etotal =-17065.287 grad(E)=24.031 E(BOND)=1641.285 E(ANGL)=1181.769 | | E(DIHE)=2857.360 E(IMPR)=261.590 E(VDW )=1128.971 E(ELEC)=-24243.386 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=96.207 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.390 E(kin)=34.605 temperature=1.951 | | Etotal =127.276 grad(E)=0.249 E(BOND)=35.837 E(ANGL)=28.741 | | E(DIHE)=6.470 E(IMPR)=13.001 E(VDW )=50.591 E(ELEC)=124.518 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=6.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13298.877 E(kin)=4037.230 temperature=227.633 | | Etotal =-17336.108 grad(E)=23.662 E(BOND)=1659.166 E(ANGL)=1119.725 | | E(DIHE)=2854.217 E(IMPR)=256.353 E(VDW )=1266.431 E(ELEC)=-24601.115 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=101.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13228.131 E(kin)=4005.966 temperature=225.870 | | Etotal =-17234.098 grad(E)=23.767 E(BOND)=1629.829 E(ANGL)=1162.350 | | E(DIHE)=2855.061 E(IMPR)=265.735 E(VDW )=1293.129 E(ELEC)=-24545.527 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=93.407 | | 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)=35.860 E(kin)=27.094 temperature=1.528 | | Etotal =48.968 grad(E)=0.156 E(BOND)=26.324 E(ANGL)=18.311 | | E(DIHE)=5.806 E(IMPR)=9.942 E(VDW )=18.334 E(ELEC)=57.372 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=6.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13105.097 E(kin)=4016.460 temperature=226.462 | | Etotal =-17121.557 grad(E)=23.943 E(BOND)=1637.466 E(ANGL)=1175.296 | | E(DIHE)=2856.594 E(IMPR)=262.972 E(VDW )=1183.690 E(ELEC)=-24344.099 | | E(HARM)=0.000 E(CDIH)=11.250 E(NCS )=0.000 E(NOE )=95.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.906 E(kin)=33.137 temperature=1.868 | | Etotal =133.908 grad(E)=0.255 E(BOND)=33.412 E(ANGL)=27.318 | | E(DIHE)=6.350 E(IMPR)=12.225 E(VDW )=88.356 E(ELEC)=178.102 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=6.820 | | 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 791701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13386.629 E(kin)=3988.301 temperature=224.874 | | Etotal =-17374.931 grad(E)=23.677 E(BOND)=1653.236 E(ANGL)=1127.121 | | E(DIHE)=2842.617 E(IMPR)=301.559 E(VDW )=1278.612 E(ELEC)=-24676.313 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=90.280 | | 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)=-13345.680 E(kin)=4000.325 temperature=225.552 | | Etotal =-17346.005 grad(E)=23.589 E(BOND)=1623.347 E(ANGL)=1147.411 | | E(DIHE)=2859.261 E(IMPR)=258.315 E(VDW )=1233.525 E(ELEC)=-24569.462 | | E(HARM)=0.000 E(CDIH)=10.497 E(NCS )=0.000 E(NOE )=91.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.088 E(kin)=21.604 temperature=1.218 | | Etotal =34.121 grad(E)=0.180 E(BOND)=25.344 E(ANGL)=18.247 | | E(DIHE)=7.071 E(IMPR)=13.635 E(VDW )=30.778 E(ELEC)=46.725 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13165.243 E(kin)=4012.426 temperature=226.235 | | Etotal =-17177.669 grad(E)=23.854 E(BOND)=1633.937 E(ANGL)=1168.325 | | E(DIHE)=2857.261 E(IMPR)=261.808 E(VDW )=1196.149 E(ELEC)=-24400.440 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=94.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.313 E(kin)=31.449 temperature=1.773 | | Etotal =152.267 grad(E)=0.283 E(BOND)=32.175 E(ANGL)=28.084 | | E(DIHE)=6.639 E(IMPR)=12.753 E(VDW )=80.979 E(ELEC)=184.008 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=6.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.01886 0.00571 -0.02094 ang. mom. [amu A/ps] : 98596.07092 102514.76117 -60743.13191 kin. ener. [Kcal/mol] : 0.29397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13847.503 E(kin)=3491.849 temperature=196.883 | | Etotal =-17339.352 grad(E)=23.812 E(BOND)=1629.611 E(ANGL)=1164.233 | | E(DIHE)=2842.617 E(IMPR)=323.650 E(VDW )=1278.612 E(ELEC)=-24676.313 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=90.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14223.227 E(kin)=3572.475 temperature=201.429 | | Etotal =-17795.702 grad(E)=22.734 E(BOND)=1559.110 E(ANGL)=1042.512 | | E(DIHE)=2850.251 E(IMPR)=246.068 E(VDW )=1307.647 E(ELEC)=-24906.225 | | E(HARM)=0.000 E(CDIH)=8.075 E(NCS )=0.000 E(NOE )=96.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14074.828 E(kin)=3594.172 temperature=202.652 | | Etotal =-17669.000 grad(E)=22.928 E(BOND)=1562.664 E(ANGL)=1079.649 | | E(DIHE)=2853.447 E(IMPR)=251.080 E(VDW )=1256.438 E(ELEC)=-24772.383 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=90.526 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.868 E(kin)=29.100 temperature=1.641 | | Etotal =108.999 grad(E)=0.264 E(BOND)=40.283 E(ANGL)=34.037 | | E(DIHE)=7.726 E(IMPR)=13.631 E(VDW )=32.752 E(ELEC)=86.343 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14410.342 E(kin)=3563.564 temperature=200.926 | | Etotal =-17973.906 grad(E)=22.341 E(BOND)=1514.790 E(ANGL)=1048.147 | | E(DIHE)=2853.186 E(IMPR)=232.610 E(VDW )=1312.045 E(ELEC)=-25034.554 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=91.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14327.665 E(kin)=3569.479 temperature=201.260 | | Etotal =-17897.144 grad(E)=22.528 E(BOND)=1528.832 E(ANGL)=1050.122 | | E(DIHE)=2848.592 E(IMPR)=237.235 E(VDW )=1290.573 E(ELEC)=-24955.306 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=92.981 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.716 E(kin)=21.581 temperature=1.217 | | Etotal =54.049 grad(E)=0.152 E(BOND)=34.406 E(ANGL)=20.018 | | E(DIHE)=4.182 E(IMPR)=10.411 E(VDW )=17.425 E(ELEC)=59.891 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14201.247 E(kin)=3581.825 temperature=201.956 | | Etotal =-17783.072 grad(E)=22.728 E(BOND)=1545.748 E(ANGL)=1064.885 | | E(DIHE)=2851.020 E(IMPR)=244.157 E(VDW )=1273.506 E(ELEC)=-24863.845 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=91.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.588 E(kin)=28.438 temperature=1.603 | | Etotal =142.876 grad(E)=0.294 E(BOND)=41.103 E(ANGL)=31.585 | | E(DIHE)=6.669 E(IMPR)=13.965 E(VDW )=31.296 E(ELEC)=117.840 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=4.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14439.690 E(kin)=3539.133 temperature=199.549 | | Etotal =-17978.823 grad(E)=22.207 E(BOND)=1504.829 E(ANGL)=1033.529 | | E(DIHE)=2851.924 E(IMPR)=243.174 E(VDW )=1348.130 E(ELEC)=-25059.997 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=88.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14425.010 E(kin)=3550.096 temperature=200.167 | | Etotal =-17975.106 grad(E)=22.353 E(BOND)=1525.812 E(ANGL)=1044.440 | | E(DIHE)=2841.055 E(IMPR)=236.172 E(VDW )=1330.781 E(ELEC)=-25058.212 | | E(HARM)=0.000 E(CDIH)=11.550 E(NCS )=0.000 E(NOE )=93.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.420 E(kin)=24.580 temperature=1.386 | | Etotal =26.496 grad(E)=0.130 E(BOND)=36.680 E(ANGL)=12.176 | | E(DIHE)=5.285 E(IMPR)=10.427 E(VDW )=12.693 E(ELEC)=41.175 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=7.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14275.834 E(kin)=3571.249 temperature=201.360 | | Etotal =-17847.083 grad(E)=22.603 E(BOND)=1539.103 E(ANGL)=1058.070 | | E(DIHE)=2847.698 E(IMPR)=241.496 E(VDW )=1292.597 E(ELEC)=-24928.634 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=92.268 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.250 E(kin)=31.052 temperature=1.751 | | Etotal =148.452 grad(E)=0.307 E(BOND)=40.781 E(ANGL)=28.414 | | E(DIHE)=7.812 E(IMPR)=13.432 E(VDW )=37.890 E(ELEC)=134.974 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14334.099 E(kin)=3542.019 temperature=199.711 | | Etotal =-17876.118 grad(E)=22.442 E(BOND)=1494.232 E(ANGL)=1044.305 | | E(DIHE)=2849.871 E(IMPR)=253.424 E(VDW )=1319.558 E(ELEC)=-24944.869 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=95.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14361.441 E(kin)=3534.616 temperature=199.294 | | Etotal =-17896.057 grad(E)=22.396 E(BOND)=1525.461 E(ANGL)=1047.872 | | E(DIHE)=2846.987 E(IMPR)=241.323 E(VDW )=1281.799 E(ELEC)=-24943.420 | | E(HARM)=0.000 E(CDIH)=10.131 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.161 E(kin)=22.940 temperature=1.293 | | Etotal =35.396 grad(E)=0.159 E(BOND)=35.494 E(ANGL)=15.146 | | E(DIHE)=4.378 E(IMPR)=10.161 E(VDW )=34.957 E(ELEC)=60.863 | | E(HARM)=0.000 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14297.236 E(kin)=3562.091 temperature=200.843 | | Etotal =-17859.327 grad(E)=22.551 E(BOND)=1535.692 E(ANGL)=1055.521 | | E(DIHE)=2847.520 E(IMPR)=241.452 E(VDW )=1289.898 E(ELEC)=-24932.330 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=92.648 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.724 E(kin)=33.262 temperature=1.875 | | Etotal =131.497 grad(E)=0.292 E(BOND)=39.964 E(ANGL)=26.123 | | E(DIHE)=7.117 E(IMPR)=12.694 E(VDW )=37.472 E(ELEC)=120.957 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=5.768 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.04317 -0.00385 -0.00509 ang. mom. [amu A/ps] : -51652.70011-104951.11087 -29006.26749 kin. ener. [Kcal/mol] : 0.67703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14760.045 E(kin)=3093.173 temperature=174.404 | | Etotal =-17853.218 grad(E)=22.501 E(BOND)=1472.364 E(ANGL)=1078.938 | | E(DIHE)=2849.871 E(IMPR)=263.560 E(VDW )=1319.558 E(ELEC)=-24944.869 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=95.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15299.950 E(kin)=3139.061 temperature=176.991 | | Etotal =-18439.010 grad(E)=20.971 E(BOND)=1394.332 E(ANGL)=950.864 | | E(DIHE)=2838.294 E(IMPR)=205.270 E(VDW )=1324.123 E(ELEC)=-25251.157 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=84.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15053.811 E(kin)=3169.910 temperature=178.731 | | Etotal =-18223.721 grad(E)=21.449 E(BOND)=1443.437 E(ANGL)=963.440 | | E(DIHE)=2842.653 E(IMPR)=222.791 E(VDW )=1267.027 E(ELEC)=-25062.369 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=89.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.926 E(kin)=26.392 temperature=1.488 | | Etotal =149.458 grad(E)=0.301 E(BOND)=26.368 E(ANGL)=36.672 | | E(DIHE)=6.587 E(IMPR)=9.084 E(VDW )=37.422 E(ELEC)=111.146 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=3.792 | | 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 795809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15371.485 E(kin)=3080.812 temperature=173.707 | | Etotal =-18452.297 grad(E)=21.047 E(BOND)=1405.584 E(ANGL)=939.615 | | E(DIHE)=2830.898 E(IMPR)=219.896 E(VDW )=1462.324 E(ELEC)=-25403.698 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=88.744 | | 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)=-15363.247 E(kin)=3111.308 temperature=175.427 | | Etotal =-18474.556 grad(E)=20.960 E(BOND)=1421.314 E(ANGL)=935.189 | | E(DIHE)=2834.182 E(IMPR)=209.651 E(VDW )=1396.773 E(ELEC)=-25371.363 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=90.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.418 E(kin)=23.459 temperature=1.323 | | Etotal =23.691 grad(E)=0.138 E(BOND)=18.429 E(ANGL)=17.741 | | E(DIHE)=3.795 E(IMPR)=7.008 E(VDW )=38.388 E(ELEC)=40.391 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15208.529 E(kin)=3140.609 temperature=177.079 | | Etotal =-18349.138 grad(E)=21.204 E(BOND)=1432.375 E(ANGL)=949.314 | | E(DIHE)=2838.417 E(IMPR)=216.221 E(VDW )=1331.900 E(ELEC)=-25216.866 | | E(HARM)=0.000 E(CDIH)=9.680 E(NCS )=0.000 E(NOE )=89.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.354 E(kin)=38.496 temperature=2.171 | | Etotal =164.861 grad(E)=0.339 E(BOND)=25.294 E(ANGL)=32.083 | | E(DIHE)=6.844 E(IMPR)=10.439 E(VDW )=75.137 E(ELEC)=175.675 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=4.443 | | 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 797267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15422.605 E(kin)=3107.950 temperature=175.237 | | Etotal =-18530.555 grad(E)=21.080 E(BOND)=1399.370 E(ANGL)=947.030 | | E(DIHE)=2840.026 E(IMPR)=205.392 E(VDW )=1426.907 E(ELEC)=-25450.879 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=94.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15390.636 E(kin)=3111.131 temperature=175.416 | | Etotal =-18501.766 grad(E)=20.900 E(BOND)=1415.386 E(ANGL)=928.712 | | E(DIHE)=2837.061 E(IMPR)=208.643 E(VDW )=1435.840 E(ELEC)=-25429.375 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=93.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.065 E(kin)=22.036 temperature=1.242 | | Etotal =27.339 grad(E)=0.173 E(BOND)=19.643 E(ANGL)=19.078 | | E(DIHE)=5.057 E(IMPR)=7.212 E(VDW )=18.099 E(ELEC)=24.819 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=2.930 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15269.231 E(kin)=3130.783 temperature=176.525 | | Etotal =-18400.014 grad(E)=21.103 E(BOND)=1426.712 E(ANGL)=942.447 | | E(DIHE)=2837.965 E(IMPR)=213.695 E(VDW )=1366.546 E(ELEC)=-25287.703 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=91.133 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.227 E(kin)=36.646 temperature=2.066 | | Etotal =153.444 grad(E)=0.327 E(BOND)=24.885 E(ANGL)=30.031 | | E(DIHE)=6.337 E(IMPR)=10.137 E(VDW )=79.206 E(ELEC)=175.543 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=4.413 | | 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 799500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15458.896 E(kin)=3080.416 temperature=173.685 | | Etotal =-18539.311 grad(E)=20.891 E(BOND)=1405.405 E(ANGL)=922.171 | | E(DIHE)=2838.803 E(IMPR)=230.657 E(VDW )=1423.708 E(ELEC)=-25459.669 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=92.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15444.422 E(kin)=3107.610 temperature=175.218 | | Etotal =-18552.032 grad(E)=20.780 E(BOND)=1416.749 E(ANGL)=922.410 | | E(DIHE)=2845.870 E(IMPR)=216.058 E(VDW )=1418.563 E(ELEC)=-25469.327 | | E(HARM)=0.000 E(CDIH)=10.075 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 50 steps ----------------------- | E(kin)+E(total)=9.354 E(kin)=19.889 temperature=1.121 | | Etotal =21.289 grad(E)=0.205 E(BOND)=25.743 E(ANGL)=13.973 | | E(DIHE)=4.569 E(IMPR)=8.027 E(VDW )=15.673 E(ELEC)=20.831 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=2.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15313.029 E(kin)=3124.990 temperature=176.198 | | Etotal =-18438.019 grad(E)=21.022 E(BOND)=1424.221 E(ANGL)=937.438 | | E(DIHE)=2839.941 E(IMPR)=214.286 E(VDW )=1379.551 E(ELEC)=-25333.109 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=90.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.825 E(kin)=34.739 temperature=1.959 | | Etotal =148.678 grad(E)=0.332 E(BOND)=25.470 E(ANGL)=28.293 | | E(DIHE)=6.860 E(IMPR)=9.707 E(VDW )=72.622 E(ELEC)=171.479 | | E(HARM)=0.000 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=4.378 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.01542 0.02474 -0.00724 ang. mom. [amu A/ps] : 32074.83691 -50347.91914 -37241.64037 kin. ener. [Kcal/mol] : 0.32073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15841.223 E(kin)=2668.413 temperature=150.455 | | Etotal =-18509.636 grad(E)=21.027 E(BOND)=1395.213 E(ANGL)=953.811 | | E(DIHE)=2838.803 E(IMPR)=238.884 E(VDW )=1423.708 E(ELEC)=-25459.669 | | E(HARM)=0.000 E(CDIH)=7.256 E(NCS )=0.000 E(NOE )=92.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16309.203 E(kin)=2678.664 temperature=151.032 | | Etotal =-18987.867 grad(E)=19.839 E(BOND)=1311.390 E(ANGL)=852.139 | | E(DIHE)=2829.872 E(IMPR)=194.097 E(VDW )=1448.172 E(ELEC)=-25722.240 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=90.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16129.510 E(kin)=2717.674 temperature=153.232 | | Etotal =-18847.184 grad(E)=20.007 E(BOND)=1346.143 E(ANGL)=859.565 | | E(DIHE)=2837.958 E(IMPR)=198.465 E(VDW )=1432.429 E(ELEC)=-25618.078 | | E(HARM)=0.000 E(CDIH)=9.107 E(NCS )=0.000 E(NOE )=87.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.382 E(kin)=31.283 temperature=1.764 | | Etotal =124.759 grad(E)=0.355 E(BOND)=21.844 E(ANGL)=32.799 | | E(DIHE)=3.466 E(IMPR)=9.894 E(VDW )=24.653 E(ELEC)=96.871 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16440.317 E(kin)=2666.466 temperature=150.345 | | Etotal =-19106.784 grad(E)=19.433 E(BOND)=1302.607 E(ANGL)=812.005 | | E(DIHE)=2821.292 E(IMPR)=188.756 E(VDW )=1517.621 E(ELEC)=-25835.247 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=78.548 | | 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)=-16386.628 E(kin)=2675.751 temperature=150.868 | | Etotal =-19062.378 grad(E)=19.541 E(BOND)=1319.932 E(ANGL)=837.271 | | E(DIHE)=2831.655 E(IMPR)=190.623 E(VDW )=1515.727 E(ELEC)=-25856.290 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=90.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.457 E(kin)=18.646 temperature=1.051 | | Etotal =35.598 grad(E)=0.188 E(BOND)=18.427 E(ANGL)=15.293 | | E(DIHE)=3.633 E(IMPR)=7.130 E(VDW )=32.673 E(ELEC)=52.176 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=5.678 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16258.069 E(kin)=2696.712 temperature=152.050 | | Etotal =-18954.781 grad(E)=19.774 E(BOND)=1333.038 E(ANGL)=848.418 | | E(DIHE)=2834.806 E(IMPR)=194.544 E(VDW )=1474.078 E(ELEC)=-25737.184 | | E(HARM)=0.000 E(CDIH)=8.885 E(NCS )=0.000 E(NOE )=88.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.505 E(kin)=33.205 temperature=1.872 | | Etotal =141.397 grad(E)=0.367 E(BOND)=24.086 E(ANGL)=27.912 | | E(DIHE)=4.748 E(IMPR)=9.473 E(VDW )=50.718 E(ELEC)=142.265 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16441.491 E(kin)=2662.963 temperature=150.147 | | Etotal =-19104.454 grad(E)=19.299 E(BOND)=1318.794 E(ANGL)=812.240 | | E(DIHE)=2829.605 E(IMPR)=186.141 E(VDW )=1542.639 E(ELEC)=-25886.442 | | E(HARM)=0.000 E(CDIH)=7.858 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16443.508 E(kin)=2660.237 temperature=149.994 | | Etotal =-19103.745 grad(E)=19.429 E(BOND)=1315.519 E(ANGL)=834.763 | | E(DIHE)=2820.317 E(IMPR)=188.867 E(VDW )=1562.516 E(ELEC)=-25923.361 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=88.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.139 E(kin)=15.739 temperature=0.887 | | Etotal =19.164 grad(E)=0.169 E(BOND)=18.951 E(ANGL)=14.268 | | E(DIHE)=4.899 E(IMPR)=6.457 E(VDW )=24.785 E(ELEC)=32.341 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16319.882 E(kin)=2684.554 temperature=151.365 | | Etotal =-19004.436 grad(E)=19.659 E(BOND)=1327.198 E(ANGL)=843.866 | | E(DIHE)=2829.976 E(IMPR)=192.652 E(VDW )=1503.557 E(ELEC)=-25799.243 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=88.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.782 E(kin)=33.365 temperature=1.881 | | Etotal =135.582 grad(E)=0.355 E(BOND)=23.972 E(ANGL)=25.074 | | E(DIHE)=8.347 E(IMPR)=8.994 E(VDW )=60.479 E(ELEC)=146.779 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16435.849 E(kin)=2652.462 temperature=149.555 | | Etotal =-19088.311 grad(E)=19.409 E(BOND)=1318.495 E(ANGL)=816.099 | | E(DIHE)=2840.978 E(IMPR)=210.032 E(VDW )=1429.770 E(ELEC)=-25801.554 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=87.299 | | 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)=-16458.560 E(kin)=2659.522 temperature=149.953 | | Etotal =-19118.082 grad(E)=19.397 E(BOND)=1310.857 E(ANGL)=826.429 | | E(DIHE)=2838.134 E(IMPR)=190.623 E(VDW )=1463.506 E(ELEC)=-25841.464 | | E(HARM)=0.000 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=84.996 | | 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)=13.406 E(kin)=17.671 temperature=0.996 | | Etotal =21.847 grad(E)=0.156 E(BOND)=16.443 E(ANGL)=16.184 | | E(DIHE)=7.108 E(IMPR)=6.389 E(VDW )=23.422 E(ELEC)=27.174 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=2.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16354.551 E(kin)=2678.296 temperature=151.012 | | Etotal =-19032.847 grad(E)=19.594 E(BOND)=1323.113 E(ANGL)=839.507 | | E(DIHE)=2832.016 E(IMPR)=192.144 E(VDW )=1493.544 E(ELEC)=-25809.798 | | E(HARM)=0.000 E(CDIH)=8.858 E(NCS )=0.000 E(NOE )=87.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.581 E(kin)=32.101 temperature=1.810 | | Etotal =127.780 grad(E)=0.337 E(BOND)=23.423 E(ANGL)=24.372 | | E(DIHE)=8.796 E(IMPR)=8.464 E(VDW )=56.402 E(ELEC)=129.139 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=4.732 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.01794 0.01717 -0.00002 ang. mom. [amu A/ps] : -64746.49599 2797.84993 -29998.73259 kin. ener. [Kcal/mol] : 0.21927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16822.364 E(kin)=2231.027 temperature=125.793 | | Etotal =-19053.391 grad(E)=19.595 E(BOND)=1318.495 E(ANGL)=844.063 | | E(DIHE)=2840.978 E(IMPR)=216.988 E(VDW )=1429.770 E(ELEC)=-25801.554 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=87.299 | | 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 805901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17362.628 E(kin)=2218.681 temperature=125.097 | | Etotal =-19581.309 grad(E)=17.735 E(BOND)=1217.538 E(ANGL)=742.354 | | E(DIHE)=2815.300 E(IMPR)=172.884 E(VDW )=1460.271 E(ELEC)=-26081.325 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=84.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17159.481 E(kin)=2281.837 temperature=128.658 | | Etotal =-19441.318 grad(E)=18.169 E(BOND)=1234.606 E(ANGL)=756.890 | | E(DIHE)=2827.320 E(IMPR)=177.322 E(VDW )=1425.796 E(ELEC)=-25962.378 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=89.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.275 E(kin)=36.563 temperature=2.062 | | Etotal =136.751 grad(E)=0.368 E(BOND)=27.379 E(ANGL)=27.067 | | E(DIHE)=8.564 E(IMPR)=7.882 E(VDW )=16.230 E(ELEC)=86.885 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17416.521 E(kin)=2204.617 temperature=124.304 | | Etotal =-19621.138 grad(E)=17.809 E(BOND)=1223.812 E(ANGL)=714.758 | | E(DIHE)=2819.096 E(IMPR)=171.404 E(VDW )=1653.331 E(ELEC)=-26299.603 | | E(HARM)=0.000 E(CDIH)=9.484 E(NCS )=0.000 E(NOE )=86.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17386.492 E(kin)=2223.474 temperature=125.367 | | Etotal =-19609.966 grad(E)=17.749 E(BOND)=1218.825 E(ANGL)=731.753 | | E(DIHE)=2812.604 E(IMPR)=171.966 E(VDW )=1601.607 E(ELEC)=-26243.362 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=87.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.166 E(kin)=11.983 temperature=0.676 | | Etotal =21.072 grad(E)=0.120 E(BOND)=19.166 E(ANGL)=14.100 | | E(DIHE)=3.505 E(IMPR)=5.499 E(VDW )=57.580 E(ELEC)=67.679 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17272.987 E(kin)=2252.655 temperature=127.013 | | Etotal =-19525.642 grad(E)=17.959 E(BOND)=1226.715 E(ANGL)=744.321 | | E(DIHE)=2819.962 E(IMPR)=174.644 E(VDW )=1513.702 E(ELEC)=-26102.870 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=88.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.862 E(kin)=39.897 temperature=2.250 | | Etotal =129.162 grad(E)=0.345 E(BOND)=24.914 E(ANGL)=24.973 | | E(DIHE)=9.846 E(IMPR)=7.304 E(VDW )=97.554 E(ELEC)=160.632 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=5.345 | | 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 806946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17384.407 E(kin)=2230.399 temperature=125.758 | | Etotal =-19614.806 grad(E)=17.969 E(BOND)=1213.061 E(ANGL)=737.907 | | E(DIHE)=2828.543 E(IMPR)=172.022 E(VDW )=1626.844 E(ELEC)=-26290.129 | | E(HARM)=0.000 E(CDIH)=9.143 E(NCS )=0.000 E(NOE )=87.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17405.198 E(kin)=2213.827 temperature=124.823 | | Etotal =-19619.025 grad(E)=17.717 E(BOND)=1219.522 E(ANGL)=738.601 | | E(DIHE)=2827.155 E(IMPR)=172.503 E(VDW )=1632.790 E(ELEC)=-26307.881 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=89.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.882 E(kin)=11.858 temperature=0.669 | | Etotal =15.819 grad(E)=0.126 E(BOND)=20.077 E(ANGL)=11.424 | | E(DIHE)=3.334 E(IMPR)=7.177 E(VDW )=7.507 E(ELEC)=24.372 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17317.057 E(kin)=2239.712 temperature=126.283 | | Etotal =-19556.770 grad(E)=17.878 E(BOND)=1224.317 E(ANGL)=742.415 | | E(DIHE)=2822.360 E(IMPR)=173.930 E(VDW )=1553.398 E(ELEC)=-26171.207 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=88.801 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.992 E(kin)=37.988 temperature=2.142 | | Etotal =114.644 grad(E)=0.313 E(BOND)=23.658 E(ANGL)=21.600 | | E(DIHE)=8.935 E(IMPR)=7.332 E(VDW )=97.545 E(ELEC)=163.523 | | E(HARM)=0.000 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=4.790 | | 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 807577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17398.959 E(kin)=2209.368 temperature=124.572 | | Etotal =-19608.328 grad(E)=17.751 E(BOND)=1215.027 E(ANGL)=758.650 | | E(DIHE)=2834.107 E(IMPR)=180.365 E(VDW )=1554.591 E(ELEC)=-26245.839 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=87.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17397.560 E(kin)=2218.085 temperature=125.063 | | Etotal =-19615.645 grad(E)=17.719 E(BOND)=1219.714 E(ANGL)=734.005 | | E(DIHE)=2831.707 E(IMPR)=170.702 E(VDW )=1598.156 E(ELEC)=-26268.056 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=88.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.974 E(kin)=16.853 temperature=0.950 | | Etotal =18.601 grad(E)=0.143 E(BOND)=18.090 E(ANGL)=15.549 | | E(DIHE)=4.282 E(IMPR)=7.139 E(VDW )=29.031 E(ELEC)=35.322 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17337.183 E(kin)=2234.306 temperature=125.978 | | Etotal =-19571.489 grad(E)=17.838 E(BOND)=1223.167 E(ANGL)=740.312 | | E(DIHE)=2824.697 E(IMPR)=173.123 E(VDW )=1564.587 E(ELEC)=-26195.419 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=88.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.099 E(kin)=35.228 temperature=1.986 | | Etotal =102.926 grad(E)=0.288 E(BOND)=22.484 E(ANGL)=20.582 | | E(DIHE)=8.991 E(IMPR)=7.417 E(VDW )=87.878 E(ELEC)=148.746 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.00152 -0.01016 0.01162 ang. mom. [amu A/ps] : 118573.97231 -13307.25453 -46955.86370 kin. ener. [Kcal/mol] : 0.08548 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17828.391 E(kin)=1755.037 temperature=98.955 | | Etotal =-19583.428 grad(E)=17.874 E(BOND)=1215.027 E(ANGL)=783.549 | | E(DIHE)=2834.107 E(IMPR)=180.365 E(VDW )=1554.591 E(ELEC)=-26245.839 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=87.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18272.558 E(kin)=1795.868 temperature=101.257 | | Etotal =-20068.426 grad(E)=16.104 E(BOND)=1129.070 E(ANGL)=655.271 | | E(DIHE)=2833.078 E(IMPR)=138.941 E(VDW )=1644.974 E(ELEC)=-26571.581 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=93.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18113.776 E(kin)=1828.136 temperature=103.077 | | Etotal =-19941.913 grad(E)=16.434 E(BOND)=1139.037 E(ANGL)=660.918 | | E(DIHE)=2830.852 E(IMPR)=156.093 E(VDW )=1578.936 E(ELEC)=-26405.149 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=87.091 | | 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)=136.555 E(kin)=35.904 temperature=2.024 | | Etotal =111.563 grad(E)=0.401 E(BOND)=17.769 E(ANGL)=27.889 | | E(DIHE)=4.670 E(IMPR)=7.927 E(VDW )=43.738 E(ELEC)=103.681 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=5.604 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18339.295 E(kin)=1792.114 temperature=101.046 | | Etotal =-20131.409 grad(E)=15.707 E(BOND)=1134.037 E(ANGL)=624.138 | | E(DIHE)=2819.350 E(IMPR)=146.089 E(VDW )=1745.102 E(ELEC)=-26695.812 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=88.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18322.285 E(kin)=1781.080 temperature=100.424 | | Etotal =-20103.365 grad(E)=15.977 E(BOND)=1121.937 E(ANGL)=632.129 | | E(DIHE)=2829.807 E(IMPR)=149.763 E(VDW )=1706.141 E(ELEC)=-26641.125 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=88.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.594 E(kin)=16.336 temperature=0.921 | | Etotal =20.737 grad(E)=0.229 E(BOND)=14.441 E(ANGL)=14.608 | | E(DIHE)=3.837 E(IMPR)=7.891 E(VDW )=36.681 E(ELEC)=45.733 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=5.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18218.031 E(kin)=1804.608 temperature=101.750 | | Etotal =-20022.639 grad(E)=16.205 E(BOND)=1130.487 E(ANGL)=646.523 | | E(DIHE)=2830.329 E(IMPR)=152.928 E(VDW )=1642.538 E(ELEC)=-26523.137 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=87.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.775 E(kin)=36.490 temperature=2.057 | | Etotal =113.820 grad(E)=0.399 E(BOND)=18.310 E(ANGL)=26.510 | | E(DIHE)=4.306 E(IMPR)=8.519 E(VDW )=75.330 E(ELEC)=142.625 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=5.602 | | 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 809007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18351.899 E(kin)=1801.593 temperature=101.580 | | Etotal =-20153.491 grad(E)=15.620 E(BOND)=1101.643 E(ANGL)=617.360 | | E(DIHE)=2813.191 E(IMPR)=142.742 E(VDW )=1599.115 E(ELEC)=-26525.520 | | E(HARM)=0.000 E(CDIH)=7.549 E(NCS )=0.000 E(NOE )=90.429 | | 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)=-18359.915 E(kin)=1775.418 temperature=100.104 | | Etotal =-20135.333 grad(E)=15.897 E(BOND)=1118.078 E(ANGL)=631.571 | | E(DIHE)=2815.004 E(IMPR)=147.094 E(VDW )=1678.038 E(ELEC)=-26620.134 | | E(HARM)=0.000 E(CDIH)=8.275 E(NCS )=0.000 E(NOE )=86.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.336 E(kin)=14.551 temperature=0.820 | | Etotal =14.244 grad(E)=0.190 E(BOND)=11.538 E(ANGL)=10.511 | | E(DIHE)=2.529 E(IMPR)=5.003 E(VDW )=44.028 E(ELEC)=52.035 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18265.325 E(kin)=1794.878 temperature=101.202 | | Etotal =-20060.203 grad(E)=16.102 E(BOND)=1126.350 E(ANGL)=641.539 | | E(DIHE)=2825.221 E(IMPR)=150.984 E(VDW )=1654.371 E(ELEC)=-26555.469 | | E(HARM)=0.000 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=87.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.466 E(kin)=33.877 temperature=1.910 | | Etotal =107.361 grad(E)=0.373 E(BOND)=17.381 E(ANGL)=23.559 | | E(DIHE)=8.166 E(IMPR)=8.018 E(VDW )=68.624 E(ELEC)=128.664 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18344.621 E(kin)=1749.644 temperature=98.651 | | Etotal =-20094.265 grad(E)=16.094 E(BOND)=1112.769 E(ANGL)=631.833 | | E(DIHE)=2822.666 E(IMPR)=160.533 E(VDW )=1580.212 E(ELEC)=-26496.750 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=87.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18356.023 E(kin)=1772.028 temperature=99.913 | | Etotal =-20128.051 grad(E)=15.910 E(BOND)=1112.577 E(ANGL)=630.836 | | E(DIHE)=2813.802 E(IMPR)=151.463 E(VDW )=1595.119 E(ELEC)=-26525.644 | | E(HARM)=0.000 E(CDIH)=7.939 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.754 E(kin)=10.412 temperature=0.587 | | Etotal =12.076 grad(E)=0.122 E(BOND)=9.142 E(ANGL)=9.822 | | E(DIHE)=4.642 E(IMPR)=5.963 E(VDW )=9.972 E(ELEC)=11.740 | | E(HARM)=0.000 E(CDIH)=1.138 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18288.000 E(kin)=1789.165 temperature=100.879 | | Etotal =-20077.165 grad(E)=16.054 E(BOND)=1122.907 E(ANGL)=638.864 | | E(DIHE)=2822.366 E(IMPR)=151.103 E(VDW )=1639.558 E(ELEC)=-26548.013 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=87.088 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.918 E(kin)=31.396 temperature=1.770 | | Etotal =97.696 grad(E)=0.339 E(BOND)=16.823 E(ANGL)=21.491 | | E(DIHE)=8.936 E(IMPR)=7.560 E(VDW )=64.924 E(ELEC)=112.326 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00417 0.00896 -0.00516 ang. mom. [amu A/ps] : 11522.01139 51047.35377-216201.18353 kin. ener. [Kcal/mol] : 0.04423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18755.111 E(kin)=1339.154 temperature=75.506 | | Etotal =-20094.265 grad(E)=16.094 E(BOND)=1112.769 E(ANGL)=631.833 | | E(DIHE)=2822.666 E(IMPR)=160.533 E(VDW )=1580.212 E(ELEC)=-26496.750 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=87.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19279.330 E(kin)=1361.697 temperature=76.777 | | Etotal =-20641.027 grad(E)=13.723 E(BOND)=1028.397 E(ANGL)=520.000 | | E(DIHE)=2807.245 E(IMPR)=124.016 E(VDW )=1718.558 E(ELEC)=-26929.507 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=86.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19078.137 E(kin)=1394.058 temperature=78.602 | | Etotal =-20472.195 grad(E)=14.392 E(BOND)=1035.895 E(ANGL)=547.082 | | E(DIHE)=2813.827 E(IMPR)=135.661 E(VDW )=1625.351 E(ELEC)=-26722.377 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=85.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.580 E(kin)=33.943 temperature=1.914 | | Etotal =133.178 grad(E)=0.504 E(BOND)=24.035 E(ANGL)=25.845 | | E(DIHE)=5.869 E(IMPR)=6.531 E(VDW )=46.805 E(ELEC)=125.096 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19350.383 E(kin)=1345.776 temperature=75.880 | | Etotal =-20696.158 grad(E)=13.396 E(BOND)=1039.907 E(ANGL)=516.942 | | E(DIHE)=2811.286 E(IMPR)=118.155 E(VDW )=1799.927 E(ELEC)=-27069.753 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=82.477 | | 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)=-19309.067 E(kin)=1338.233 temperature=75.454 | | Etotal =-20647.300 grad(E)=13.840 E(BOND)=1019.716 E(ANGL)=531.762 | | E(DIHE)=2809.795 E(IMPR)=125.306 E(VDW )=1774.234 E(ELEC)=-26999.691 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=85.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.694 E(kin)=14.002 temperature=0.789 | | Etotal =23.953 grad(E)=0.270 E(BOND)=12.016 E(ANGL)=14.133 | | E(DIHE)=2.303 E(IMPR)=5.018 E(VDW )=20.874 E(ELEC)=34.850 | | E(HARM)=0.000 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19193.602 E(kin)=1366.145 temperature=77.028 | | Etotal =-20559.747 grad(E)=14.116 E(BOND)=1027.805 E(ANGL)=539.422 | | E(DIHE)=2811.811 E(IMPR)=130.483 E(VDW )=1699.793 E(ELEC)=-26861.034 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=85.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.845 E(kin)=38.121 temperature=2.149 | | Etotal =129.694 grad(E)=0.490 E(BOND)=20.651 E(ANGL)=22.193 | | E(DIHE)=4.892 E(IMPR)=7.792 E(VDW )=82.793 E(ELEC)=166.306 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.087 | | 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 813526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19348.712 E(kin)=1317.496 temperature=74.285 | | Etotal =-20666.208 grad(E)=13.729 E(BOND)=1025.605 E(ANGL)=538.481 | | E(DIHE)=2814.329 E(IMPR)=123.125 E(VDW )=1735.542 E(ELEC)=-26996.356 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=86.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19357.541 E(kin)=1329.559 temperature=74.965 | | Etotal =-20687.100 grad(E)=13.714 E(BOND)=1018.932 E(ANGL)=526.095 | | E(DIHE)=2815.014 E(IMPR)=124.952 E(VDW )=1777.713 E(ELEC)=-27042.797 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=85.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.379 E(kin)=10.368 temperature=0.585 | | Etotal =12.312 grad(E)=0.187 E(BOND)=10.962 E(ANGL)=11.331 | | E(DIHE)=3.632 E(IMPR)=5.082 E(VDW )=28.386 E(ELEC)=34.802 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=1.683 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19248.248 E(kin)=1353.950 temperature=76.340 | | Etotal =-20602.198 grad(E)=13.982 E(BOND)=1024.847 E(ANGL)=534.980 | | E(DIHE)=2812.879 E(IMPR)=128.639 E(VDW )=1725.766 E(ELEC)=-26921.622 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=85.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.412 E(kin)=36.085 temperature=2.035 | | Etotal =121.936 grad(E)=0.456 E(BOND)=18.490 E(ANGL)=20.264 | | E(DIHE)=4.757 E(IMPR)=7.476 E(VDW )=78.662 E(ELEC)=161.814 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=2.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19288.900 E(kin)=1323.336 temperature=74.614 | | Etotal =-20612.236 grad(E)=14.063 E(BOND)=1025.970 E(ANGL)=555.753 | | E(DIHE)=2812.916 E(IMPR)=133.178 E(VDW )=1666.865 E(ELEC)=-26898.360 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19309.355 E(kin)=1323.497 temperature=74.623 | | Etotal =-20632.852 grad(E)=13.823 E(BOND)=1012.591 E(ANGL)=534.645 | | E(DIHE)=2818.001 E(IMPR)=130.493 E(VDW )=1700.111 E(ELEC)=-26919.854 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=83.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.045 E(kin)=8.645 temperature=0.487 | | Etotal =16.634 grad(E)=0.160 E(BOND)=9.709 E(ANGL)=10.950 | | E(DIHE)=2.844 E(IMPR)=3.564 E(VDW )=21.446 E(ELEC)=26.510 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=2.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19263.525 E(kin)=1346.337 temperature=75.911 | | Etotal =-20609.862 grad(E)=13.942 E(BOND)=1021.783 E(ANGL)=534.896 | | E(DIHE)=2814.159 E(IMPR)=129.103 E(VDW )=1719.352 E(ELEC)=-26921.180 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=84.956 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.921 E(kin)=34.193 temperature=1.928 | | Etotal =106.755 grad(E)=0.408 E(BOND)=17.554 E(ANGL)=18.384 | | E(DIHE)=4.890 E(IMPR)=6.763 E(VDW )=69.851 E(ELEC)=140.763 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=2.943 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00449 0.01115 -0.00017 ang. mom. [amu A/ps] : 87875.41054 25775.19443 11381.72133 kin. ener. [Kcal/mol] : 0.05137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19723.062 E(kin)=889.174 temperature=50.135 | | Etotal =-20612.236 grad(E)=14.063 E(BOND)=1025.970 E(ANGL)=555.753 | | E(DIHE)=2812.916 E(IMPR)=133.178 E(VDW )=1666.865 E(ELEC)=-26898.360 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=85.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20235.759 E(kin)=911.707 temperature=51.405 | | Etotal =-21147.467 grad(E)=11.379 E(BOND)=922.923 E(ANGL)=430.569 | | E(DIHE)=2811.605 E(IMPR)=103.848 E(VDW )=1766.103 E(ELEC)=-27269.625 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=79.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20042.991 E(kin)=949.432 temperature=53.532 | | Etotal =-20992.423 grad(E)=11.908 E(BOND)=923.712 E(ANGL)=455.872 | | E(DIHE)=2817.408 E(IMPR)=112.713 E(VDW )=1689.135 E(ELEC)=-27081.380 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=83.214 | | 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)=153.380 E(kin)=33.198 temperature=1.872 | | Etotal =127.765 grad(E)=0.584 E(BOND)=22.791 E(ANGL)=26.200 | | E(DIHE)=3.505 E(IMPR)=5.814 E(VDW )=46.889 E(ELEC)=129.064 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20298.028 E(kin)=888.921 temperature=50.121 | | Etotal =-21186.949 grad(E)=10.975 E(BOND)=922.097 E(ANGL)=416.671 | | E(DIHE)=2805.068 E(IMPR)=102.665 E(VDW )=1865.129 E(ELEC)=-27384.781 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=80.323 | | 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)=-20273.900 E(kin)=893.490 temperature=50.378 | | Etotal =-21167.390 grad(E)=11.217 E(BOND)=909.501 E(ANGL)=429.388 | | E(DIHE)=2806.991 E(IMPR)=104.626 E(VDW )=1830.894 E(ELEC)=-27339.310 | | E(HARM)=0.000 E(CDIH)=6.822 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.426 E(kin)=12.194 temperature=0.688 | | Etotal =18.805 grad(E)=0.266 E(BOND)=20.374 E(ANGL)=9.677 | | E(DIHE)=2.588 E(IMPR)=3.379 E(VDW )=38.332 E(ELEC)=56.673 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20158.445 E(kin)=921.461 temperature=51.955 | | Etotal =-21079.907 grad(E)=11.563 E(BOND)=916.607 E(ANGL)=442.630 | | E(DIHE)=2812.199 E(IMPR)=108.669 E(VDW )=1760.014 E(ELEC)=-27210.345 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=83.456 | | 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)=158.831 E(kin)=37.520 temperature=2.116 | | Etotal =126.460 grad(E)=0.570 E(BOND)=22.754 E(ANGL)=23.778 | | E(DIHE)=6.051 E(IMPR)=6.242 E(VDW )=82.812 E(ELEC)=162.993 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20282.046 E(kin)=882.548 temperature=49.761 | | Etotal =-21164.594 grad(E)=11.199 E(BOND)=901.594 E(ANGL)=431.041 | | E(DIHE)=2804.528 E(IMPR)=103.599 E(VDW )=1769.941 E(ELEC)=-27265.274 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=83.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20294.103 E(kin)=884.821 temperature=49.889 | | Etotal =-21178.924 grad(E)=11.155 E(BOND)=904.361 E(ANGL)=431.667 | | E(DIHE)=2803.274 E(IMPR)=104.567 E(VDW )=1822.732 E(ELEC)=-27335.943 | | E(HARM)=0.000 E(CDIH)=6.559 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.134 E(kin)=7.557 temperature=0.426 | | Etotal =10.059 grad(E)=0.145 E(BOND)=18.347 E(ANGL)=7.579 | | E(DIHE)=2.754 E(IMPR)=2.817 E(VDW )=27.144 E(ELEC)=34.817 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20203.664 E(kin)=909.248 temperature=51.267 | | Etotal =-21112.912 grad(E)=11.427 E(BOND)=912.525 E(ANGL)=438.975 | | E(DIHE)=2809.224 E(IMPR)=107.302 E(VDW )=1780.920 E(ELEC)=-27252.211 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=83.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.626 E(kin)=35.438 temperature=1.998 | | Etotal =113.463 grad(E)=0.511 E(BOND)=22.152 E(ANGL)=20.562 | | E(DIHE)=6.681 E(IMPR)=5.688 E(VDW )=75.443 E(ELEC)=147.040 | | E(HARM)=0.000 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=2.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20260.964 E(kin)=869.153 temperature=49.006 | | Etotal =-21130.117 grad(E)=11.468 E(BOND)=901.468 E(ANGL)=441.002 | | E(DIHE)=2805.868 E(IMPR)=108.778 E(VDW )=1749.346 E(ELEC)=-27229.734 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=86.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20276.537 E(kin)=884.175 temperature=49.853 | | Etotal =-21160.712 grad(E)=11.195 E(BOND)=900.551 E(ANGL)=428.722 | | E(DIHE)=2804.793 E(IMPR)=105.935 E(VDW )=1732.058 E(ELEC)=-27223.341 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=84.324 | | 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)=5.610 E(kin)=6.743 temperature=0.380 | | Etotal =10.369 grad(E)=0.127 E(BOND)=20.080 E(ANGL)=6.799 | | E(DIHE)=2.312 E(IMPR)=2.233 E(VDW )=19.764 E(ELEC)=25.952 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=2.340 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20221.883 E(kin)=902.980 temperature=50.913 | | Etotal =-21124.862 grad(E)=11.369 E(BOND)=909.531 E(ANGL)=436.412 | | E(DIHE)=2808.117 E(IMPR)=106.960 E(VDW )=1768.705 E(ELEC)=-27244.994 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=83.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.194 E(kin)=32.728 temperature=1.845 | | Etotal =100.552 grad(E)=0.458 E(BOND)=22.265 E(ANGL)=18.665 | | E(DIHE)=6.205 E(IMPR)=5.086 E(VDW )=69.383 E(ELEC)=128.609 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=2.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 SELRPN: 979 atoms have been selected out of 5950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 SELRPN: 5950 atoms have been selected out of 5950 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 SELRPN: 10 atoms have been selected out of 5950 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 SELRPN: 7 atoms have been selected out of 5950 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 SELRPN: 12 atoms have been selected out of 5950 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 SELRPN: 5 atoms have been selected out of 5950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 119 atoms have been selected out of 5950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 SELRPN: 124 atoms have been selected out of 5950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5950 atoms have been selected out of 5950 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : -0.01310 0.00255 -0.00070 ang. mom. [amu A/ps] : 24991.90673 48162.81502-114209.40790 kin. ener. [Kcal/mol] : 0.06350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20682.182 E(kin)=447.935 temperature=25.256 | | Etotal =-21130.117 grad(E)=11.468 E(BOND)=901.468 E(ANGL)=441.002 | | E(DIHE)=2805.868 E(IMPR)=108.778 E(VDW )=1749.346 E(ELEC)=-27229.734 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=86.630 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21175.242 E(kin)=458.644 temperature=25.860 | | Etotal =-21633.886 grad(E)=7.986 E(BOND)=798.567 E(ANGL)=339.031 | | E(DIHE)=2800.221 E(IMPR)=82.355 E(VDW )=1800.792 E(ELEC)=-27544.922 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=84.107 | | 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)=-20996.178 E(kin)=503.369 temperature=28.382 | | Etotal =-21499.546 grad(E)=8.636 E(BOND)=813.872 E(ANGL)=353.746 | | E(DIHE)=2801.891 E(IMPR)=90.242 E(VDW )=1740.374 E(ELEC)=-27387.614 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=81.998 | | 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)=149.358 E(kin)=33.540 temperature=1.891 | | Etotal =122.278 grad(E)=0.740 E(BOND)=16.791 E(ANGL)=21.994 | | E(DIHE)=2.909 E(IMPR)=4.117 E(VDW )=28.621 E(ELEC)=100.503 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=2.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 817818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21230.957 E(kin)=449.487 temperature=25.344 | | Etotal =-21680.444 grad(E)=7.455 E(BOND)=808.559 E(ANGL)=327.207 | | E(DIHE)=2806.094 E(IMPR)=79.958 E(VDW )=1915.084 E(ELEC)=-27702.474 | | E(HARM)=0.000 E(CDIH)=5.074 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21208.388 E(kin)=449.749 temperature=25.358 | | Etotal =-21658.138 grad(E)=7.774 E(BOND)=801.097 E(ANGL)=331.686 | | E(DIHE)=2802.506 E(IMPR)=84.996 E(VDW )=1879.738 E(ELEC)=-27644.391 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=80.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.612 E(kin)=9.334 temperature=0.526 | | Etotal =15.833 grad(E)=0.285 E(BOND)=7.490 E(ANGL)=7.124 | | E(DIHE)=1.598 E(IMPR)=2.349 E(VDW )=35.106 E(ELEC)=48.208 | | E(HARM)=0.000 E(CDIH)=0.476 E(NCS )=0.000 E(NOE )=1.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21102.283 E(kin)=476.559 temperature=26.870 | | Etotal =-21578.842 grad(E)=8.205 E(BOND)=807.485 E(ANGL)=342.716 | | E(DIHE)=2802.198 E(IMPR)=87.619 E(VDW )=1810.056 E(ELEC)=-27516.002 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=81.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.063 E(kin)=36.397 temperature=2.052 | | Etotal =117.852 grad(E)=0.707 E(BOND)=14.485 E(ANGL)=19.721 | | E(DIHE)=2.367 E(IMPR)=4.256 E(VDW )=76.690 E(ELEC)=150.652 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21224.880 E(kin)=447.314 temperature=25.221 | | Etotal =-21672.194 grad(E)=7.628 E(BOND)=797.833 E(ANGL)=328.674 | | E(DIHE)=2805.430 E(IMPR)=86.204 E(VDW )=1847.307 E(ELEC)=-27624.339 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=79.606 | | 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)=-21232.388 E(kin)=442.755 temperature=24.964 | | Etotal =-21675.143 grad(E)=7.674 E(BOND)=797.965 E(ANGL)=333.988 | | E(DIHE)=2803.944 E(IMPR)=84.634 E(VDW )=1881.010 E(ELEC)=-27663.146 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=80.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.890 E(kin)=7.006 temperature=0.395 | | Etotal =8.304 grad(E)=0.188 E(BOND)=5.594 E(ANGL)=4.987 | | E(DIHE)=1.342 E(IMPR)=2.106 E(VDW )=24.008 E(ELEC)=28.736 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=1.163 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21145.651 E(kin)=465.291 temperature=26.235 | | Etotal =-21610.942 grad(E)=8.028 E(BOND)=804.312 E(ANGL)=339.807 | | E(DIHE)=2802.780 E(IMPR)=86.624 E(VDW )=1833.708 E(ELEC)=-27565.050 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=81.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.038 E(kin)=33.963 temperature=1.915 | | Etotal =106.505 grad(E)=0.638 E(BOND)=13.056 E(ANGL)=16.867 | | E(DIHE)=2.239 E(IMPR)=3.942 E(VDW )=72.331 E(ELEC)=142.188 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.703 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 819638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21188.880 E(kin)=428.477 temperature=24.159 | | Etotal =-21617.357 grad(E)=8.133 E(BOND)=809.484 E(ANGL)=355.242 | | E(DIHE)=2803.916 E(IMPR)=89.096 E(VDW )=1821.739 E(ELEC)=-27579.015 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=76.645 | | 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)=-21210.140 E(kin)=438.764 temperature=24.739 | | Etotal =-21648.904 grad(E)=7.770 E(BOND)=797.809 E(ANGL)=336.541 | | E(DIHE)=2806.260 E(IMPR)=85.803 E(VDW )=1830.182 E(ELEC)=-27589.998 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=79.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.179 E(kin)=4.656 temperature=0.263 | | Etotal =12.572 grad(E)=0.141 E(BOND)=5.987 E(ANGL)=5.902 | | E(DIHE)=1.434 E(IMPR)=2.272 E(VDW )=8.729 E(ELEC)=14.334 | | E(HARM)=0.000 E(CDIH)=0.566 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)=-21161.773 E(kin)=458.659 temperature=25.861 | | Etotal =-21620.433 grad(E)=7.963 E(BOND)=802.686 E(ANGL)=338.990 | | E(DIHE)=2803.650 E(IMPR)=86.419 E(VDW )=1832.826 E(ELEC)=-27571.287 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=80.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.025 E(kin)=31.662 temperature=1.785 | | Etotal =93.900 grad(E)=0.569 E(BOND)=12.030 E(ANGL)=14.969 | | E(DIHE)=2.558 E(IMPR)=3.615 E(VDW )=62.811 E(ELEC)=123.819 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=2.165 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.10871 -37.04903 -17.21158 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21617.357 grad(E)=8.133 E(BOND)=809.484 E(ANGL)=355.242 | | E(DIHE)=2803.916 E(IMPR)=89.096 E(VDW )=1821.739 E(ELEC)=-27579.015 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=76.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.373 grad(E)=7.898 E(BOND)=805.717 E(ANGL)=351.626 | | E(DIHE)=2803.903 E(IMPR)=88.454 E(VDW )=1821.604 E(ELEC)=-27578.855 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=76.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21686.900 grad(E)=5.902 E(BOND)=775.871 E(ANGL)=324.322 | | E(DIHE)=2803.825 E(IMPR)=83.861 E(VDW )=1820.462 E(ELEC)=-27577.418 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=76.854 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21757.574 grad(E)=4.201 E(BOND)=731.583 E(ANGL)=297.721 | | E(DIHE)=2803.921 E(IMPR)=82.087 E(VDW )=1818.077 E(ELEC)=-27573.508 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=77.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.703 grad(E)=5.430 E(BOND)=707.931 E(ANGL)=288.586 | | E(DIHE)=2803.267 E(IMPR)=87.835 E(VDW )=1816.119 E(ELEC)=-27574.459 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=77.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21788.889 grad(E)=4.495 E(BOND)=710.484 E(ANGL)=289.713 | | E(DIHE)=2803.350 E(IMPR)=82.530 E(VDW )=1816.408 E(ELEC)=-27574.304 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=77.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21822.797 grad(E)=2.557 E(BOND)=699.637 E(ANGL)=279.925 | | E(DIHE)=2802.815 E(IMPR)=74.935 E(VDW )=1814.298 E(ELEC)=-27577.899 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=78.036 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21823.029 grad(E)=2.757 E(BOND)=699.777 E(ANGL)=279.520 | | E(DIHE)=2802.777 E(IMPR)=75.433 E(VDW )=1814.135 E(ELEC)=-27578.224 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=78.070 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.118 grad(E)=2.380 E(BOND)=697.443 E(ANGL)=275.522 | | E(DIHE)=2802.968 E(IMPR)=72.974 E(VDW )=1812.492 E(ELEC)=-27582.100 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=78.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21837.253 grad(E)=2.620 E(BOND)=697.422 E(ANGL)=275.251 | | E(DIHE)=2803.002 E(IMPR)=73.675 E(VDW )=1812.324 E(ELEC)=-27582.519 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=78.226 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.682 grad(E)=2.718 E(BOND)=694.145 E(ANGL)=271.298 | | E(DIHE)=2803.119 E(IMPR)=73.443 E(VDW )=1810.161 E(ELEC)=-27587.569 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=78.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.904 grad(E)=3.077 E(BOND)=694.080 E(ANGL)=270.977 | | E(DIHE)=2803.142 E(IMPR)=74.545 E(VDW )=1809.879 E(ELEC)=-27588.278 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=78.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.859 grad(E)=2.158 E(BOND)=692.347 E(ANGL)=267.974 | | E(DIHE)=2802.926 E(IMPR)=70.741 E(VDW )=1807.462 E(ELEC)=-27594.342 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=78.621 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.287 grad(E)=2.495 E(BOND)=692.685 E(ANGL)=267.835 | | E(DIHE)=2802.908 E(IMPR)=71.589 E(VDW )=1807.066 E(ELEC)=-27595.467 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=78.667 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.264 grad(E)=2.428 E(BOND)=691.180 E(ANGL)=265.478 | | E(DIHE)=2802.667 E(IMPR)=71.490 E(VDW )=1805.162 E(ELEC)=-27601.537 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=78.762 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.292 grad(E)=2.548 E(BOND)=691.223 E(ANGL)=265.433 | | E(DIHE)=2802.657 E(IMPR)=71.851 E(VDW )=1805.076 E(ELEC)=-27601.843 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=78.768 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.417 grad(E)=1.955 E(BOND)=691.970 E(ANGL)=263.082 | | E(DIHE)=2802.429 E(IMPR)=69.642 E(VDW )=1803.119 E(ELEC)=-27611.079 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=78.753 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21897.512 grad(E)=2.485 E(BOND)=693.443 E(ANGL)=262.970 | | E(DIHE)=2802.387 E(IMPR)=70.942 E(VDW )=1802.557 E(ELEC)=-27614.306 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=78.762 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21917.131 grad(E)=1.862 E(BOND)=694.588 E(ANGL)=260.681 | | E(DIHE)=2802.396 E(IMPR)=69.912 E(VDW )=1800.932 E(ELEC)=-27629.786 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=78.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.703 grad(E)=2.381 E(BOND)=696.824 E(ANGL)=261.330 | | E(DIHE)=2802.445 E(IMPR)=71.544 E(VDW )=1800.587 E(ELEC)=-27635.543 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=78.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21925.681 grad(E)=4.617 E(BOND)=699.163 E(ANGL)=261.541 | | E(DIHE)=2802.556 E(IMPR)=79.988 E(VDW )=1800.544 E(ELEC)=-27653.565 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=78.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21930.560 grad(E)=2.658 E(BOND)=696.487 E(ANGL)=260.679 | | E(DIHE)=2802.477 E(IMPR)=71.939 E(VDW )=1800.337 E(ELEC)=-27646.546 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=78.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21940.664 grad(E)=2.029 E(BOND)=697.944 E(ANGL)=260.062 | | E(DIHE)=2802.306 E(IMPR)=70.304 E(VDW )=1800.532 E(ELEC)=-27656.020 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=78.656 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21940.889 grad(E)=1.735 E(BOND)=697.345 E(ANGL)=259.940 | | E(DIHE)=2802.322 E(IMPR)=69.666 E(VDW )=1800.464 E(ELEC)=-27654.805 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=78.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21947.220 grad(E)=1.254 E(BOND)=696.473 E(ANGL)=258.909 | | E(DIHE)=2802.223 E(IMPR)=67.965 E(VDW )=1800.392 E(ELEC)=-27657.388 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=78.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21948.723 grad(E)=1.775 E(BOND)=696.744 E(ANGL)=258.669 | | E(DIHE)=2802.185 E(IMPR)=68.407 E(VDW )=1800.417 E(ELEC)=-27659.394 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=78.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21954.891 grad(E)=2.754 E(BOND)=696.207 E(ANGL)=257.021 | | E(DIHE)=2802.255 E(IMPR)=69.862 E(VDW )=1800.548 E(ELEC)=-27665.216 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=79.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21955.182 grad(E)=2.251 E(BOND)=696.073 E(ANGL)=257.155 | | E(DIHE)=2802.239 E(IMPR)=68.660 E(VDW )=1800.495 E(ELEC)=-27664.198 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=79.058 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21963.742 grad(E)=1.421 E(BOND)=695.421 E(ANGL)=256.065 | | E(DIHE)=2802.364 E(IMPR)=66.871 E(VDW )=1800.803 E(ELEC)=-27669.917 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=79.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21964.752 grad(E)=1.805 E(BOND)=695.840 E(ANGL)=256.075 | | E(DIHE)=2802.447 E(IMPR)=67.690 E(VDW )=1801.060 E(ELEC)=-27672.663 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=79.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.073 grad(E)=1.209 E(BOND)=694.119 E(ANGL)=255.922 | | E(DIHE)=2802.321 E(IMPR)=66.437 E(VDW )=1801.729 E(ELEC)=-27678.657 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=79.582 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21974.246 grad(E)=1.587 E(BOND)=694.331 E(ANGL)=256.469 | | E(DIHE)=2802.280 E(IMPR)=67.115 E(VDW )=1802.216 E(ELEC)=-27681.899 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=79.691 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21976.996 grad(E)=2.716 E(BOND)=694.372 E(ANGL)=255.926 | | E(DIHE)=2801.726 E(IMPR)=69.956 E(VDW )=1803.588 E(ELEC)=-27687.733 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=79.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21978.752 grad(E)=1.559 E(BOND)=693.751 E(ANGL)=255.846 | | E(DIHE)=2801.930 E(IMPR)=67.033 E(VDW )=1803.008 E(ELEC)=-27685.495 | | E(HARM)=0.000 E(CDIH)=5.408 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21983.807 grad(E)=1.263 E(BOND)=693.067 E(ANGL)=254.476 | | E(DIHE)=2801.736 E(IMPR)=66.670 E(VDW )=1803.803 E(ELEC)=-27688.578 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=79.812 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21983.936 grad(E)=1.471 E(BOND)=693.128 E(ANGL)=254.351 | | E(DIHE)=2801.705 E(IMPR)=67.062 E(VDW )=1803.971 E(ELEC)=-27689.153 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=79.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21989.755 grad(E)=1.425 E(BOND)=692.658 E(ANGL)=253.142 | | E(DIHE)=2801.817 E(IMPR)=66.815 E(VDW )=1805.047 E(ELEC)=-27694.147 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=79.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21990.195 grad(E)=1.864 E(BOND)=692.860 E(ANGL)=252.963 | | E(DIHE)=2801.868 E(IMPR)=67.676 E(VDW )=1805.485 E(ELEC)=-27695.941 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=79.715 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21996.306 grad(E)=1.584 E(BOND)=694.451 E(ANGL)=253.068 | | E(DIHE)=2802.025 E(IMPR)=66.553 E(VDW )=1807.323 E(ELEC)=-27704.554 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=79.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21996.310 grad(E)=1.547 E(BOND)=694.385 E(ANGL)=253.046 | | E(DIHE)=2802.020 E(IMPR)=66.491 E(VDW )=1807.276 E(ELEC)=-27704.354 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=79.517 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22001.615 grad(E)=1.344 E(BOND)=695.566 E(ANGL)=253.156 | | E(DIHE)=2801.713 E(IMPR)=66.054 E(VDW )=1808.675 E(ELEC)=-27711.348 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=79.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-22002.002 grad(E)=1.733 E(BOND)=696.343 E(ANGL)=253.407 | | E(DIHE)=2801.611 E(IMPR)=66.736 E(VDW )=1809.213 E(ELEC)=-27713.805 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=79.198 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22005.976 grad(E)=1.994 E(BOND)=698.820 E(ANGL)=253.376 | | E(DIHE)=2801.266 E(IMPR)=67.592 E(VDW )=1811.369 E(ELEC)=-27722.486 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=78.839 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22006.375 grad(E)=1.478 E(BOND)=697.997 E(ANGL)=253.241 | | E(DIHE)=2801.341 E(IMPR)=66.515 E(VDW )=1810.837 E(ELEC)=-27720.479 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=78.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22010.790 grad(E)=0.999 E(BOND)=697.825 E(ANGL)=252.009 | | E(DIHE)=2801.397 E(IMPR)=65.994 E(VDW )=1812.064 E(ELEC)=-27723.997 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=78.721 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22011.577 grad(E)=1.336 E(BOND)=698.262 E(ANGL)=251.535 | | E(DIHE)=2801.445 E(IMPR)=66.724 E(VDW )=1812.906 E(ELEC)=-27726.222 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=78.598 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-22016.676 grad(E)=1.041 E(BOND)=697.592 E(ANGL)=250.159 | | E(DIHE)=2801.340 E(IMPR)=65.980 E(VDW )=1814.701 E(ELEC)=-27730.097 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=78.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-22016.889 grad(E)=1.259 E(BOND)=697.747 E(ANGL)=250.007 | | E(DIHE)=2801.319 E(IMPR)=66.284 E(VDW )=1815.186 E(ELEC)=-27731.060 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=78.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-22019.571 grad(E)=2.147 E(BOND)=697.955 E(ANGL)=249.765 | | E(DIHE)=2801.027 E(IMPR)=68.117 E(VDW )=1817.153 E(ELEC)=-27737.187 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=78.343 | | 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= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-22020.184 grad(E)=1.452 E(BOND)=697.617 E(ANGL)=249.655 | | E(DIHE)=2801.109 E(IMPR)=66.666 E(VDW )=1816.529 E(ELEC)=-27735.348 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=78.357 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22023.874 grad(E)=1.050 E(BOND)=697.879 E(ANGL)=250.067 | | E(DIHE)=2800.945 E(IMPR)=65.716 E(VDW )=1817.860 E(ELEC)=-27739.973 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=78.339 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22023.929 grad(E)=1.177 E(BOND)=698.020 E(ANGL)=250.195 | | E(DIHE)=2800.925 E(IMPR)=65.836 E(VDW )=1818.053 E(ELEC)=-27740.603 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=78.338 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22027.533 grad(E)=0.924 E(BOND)=696.945 E(ANGL)=249.726 | | E(DIHE)=2800.885 E(IMPR)=65.316 E(VDW )=1819.008 E(ELEC)=-27743.014 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=78.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22028.529 grad(E)=1.391 E(BOND)=696.682 E(ANGL)=249.755 | | E(DIHE)=2800.866 E(IMPR)=65.746 E(VDW )=1819.909 E(ELEC)=-27745.100 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=78.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-22029.313 grad(E)=2.474 E(BOND)=695.595 E(ANGL)=249.394 | | E(DIHE)=2800.609 E(IMPR)=67.959 E(VDW )=1821.880 E(ELEC)=-27748.402 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=78.249 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22031.043 grad(E)=1.196 E(BOND)=695.774 E(ANGL)=249.357 | | E(DIHE)=2800.719 E(IMPR)=65.444 E(VDW )=1820.948 E(ELEC)=-27746.911 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=78.254 | | 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= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-22033.636 grad(E)=0.769 E(BOND)=694.735 E(ANGL)=248.979 | | E(DIHE)=2800.440 E(IMPR)=65.058 E(VDW )=1821.743 E(ELEC)=-27748.191 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=78.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-22034.116 grad(E)=1.001 E(BOND)=694.407 E(ANGL)=248.959 | | E(DIHE)=2800.268 E(IMPR)=65.378 E(VDW )=1822.292 E(ELEC)=-27749.025 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=78.283 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22036.544 grad(E)=0.938 E(BOND)=694.166 E(ANGL)=249.302 | | E(DIHE)=2799.978 E(IMPR)=65.129 E(VDW )=1823.374 E(ELEC)=-27752.031 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=78.309 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22036.587 grad(E)=1.068 E(BOND)=694.205 E(ANGL)=249.405 | | E(DIHE)=2799.936 E(IMPR)=65.277 E(VDW )=1823.544 E(ELEC)=-27752.486 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=78.314 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22038.938 grad(E)=1.102 E(BOND)=694.830 E(ANGL)=249.807 | | E(DIHE)=2799.716 E(IMPR)=65.459 E(VDW )=1824.918 E(ELEC)=-27757.080 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=78.322 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-22038.944 grad(E)=1.050 E(BOND)=694.777 E(ANGL)=249.773 | | E(DIHE)=2799.725 E(IMPR)=65.381 E(VDW )=1824.852 E(ELEC)=-27756.869 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=78.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22041.831 grad(E)=0.869 E(BOND)=695.496 E(ANGL)=249.293 | | E(DIHE)=2799.556 E(IMPR)=65.335 E(VDW )=1826.281 E(ELEC)=-27761.117 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=78.265 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22042.076 grad(E)=1.133 E(BOND)=696.024 E(ANGL)=249.267 | | E(DIHE)=2799.498 E(IMPR)=65.739 E(VDW )=1826.862 E(ELEC)=-27762.764 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=78.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22043.616 grad(E)=1.817 E(BOND)=696.764 E(ANGL)=248.170 | | E(DIHE)=2799.395 E(IMPR)=67.029 E(VDW )=1828.934 E(ELEC)=-27767.328 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=78.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22044.153 grad(E)=1.142 E(BOND)=696.355 E(ANGL)=248.425 | | E(DIHE)=2799.425 E(IMPR)=65.850 E(VDW )=1828.214 E(ELEC)=-27765.793 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=78.244 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-22046.693 grad(E)=0.755 E(BOND)=696.364 E(ANGL)=247.519 | | E(DIHE)=2799.329 E(IMPR)=65.347 E(VDW )=1829.615 E(ELEC)=-27768.457 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=78.318 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-22046.825 grad(E)=0.913 E(BOND)=696.546 E(ANGL)=247.375 | | E(DIHE)=2799.306 E(IMPR)=65.470 E(VDW )=1830.032 E(ELEC)=-27769.217 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=78.341 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22048.646 grad(E)=1.036 E(BOND)=696.748 E(ANGL)=246.980 | | E(DIHE)=2799.200 E(IMPR)=65.762 E(VDW )=1831.177 E(ELEC)=-27772.305 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=78.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-22048.655 grad(E)=1.112 E(BOND)=696.790 E(ANGL)=246.967 | | E(DIHE)=2799.193 E(IMPR)=65.864 E(VDW )=1831.267 E(ELEC)=-27772.538 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=78.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22050.773 grad(E)=0.771 E(BOND)=697.421 E(ANGL)=247.042 | | E(DIHE)=2799.105 E(IMPR)=65.542 E(VDW )=1832.461 E(ELEC)=-27776.290 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=78.698 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-22050.827 grad(E)=0.892 E(BOND)=697.626 E(ANGL)=247.111 | | E(DIHE)=2799.090 E(IMPR)=65.665 E(VDW )=1832.693 E(ELEC)=-27776.990 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=78.736 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22052.886 grad(E)=0.616 E(BOND)=697.777 E(ANGL)=247.025 | | E(DIHE)=2798.961 E(IMPR)=65.503 E(VDW )=1833.592 E(ELEC)=-27779.786 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=78.838 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.519 grad(E)=0.846 E(BOND)=698.364 E(ANGL)=247.243 | | E(DIHE)=2798.854 E(IMPR)=65.789 E(VDW )=1834.484 E(ELEC)=-27782.411 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=78.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-22055.508 grad(E)=1.171 E(BOND)=697.375 E(ANGL)=246.631 | | E(DIHE)=2798.671 E(IMPR)=66.290 E(VDW )=1836.390 E(ELEC)=-27785.236 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=78.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22055.576 grad(E)=0.984 E(BOND)=697.433 E(ANGL)=246.660 | | E(DIHE)=2798.693 E(IMPR)=66.025 E(VDW )=1836.088 E(ELEC)=-27784.806 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=78.977 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22056.788 grad(E)=1.367 E(BOND)=696.416 E(ANGL)=246.533 | | E(DIHE)=2798.605 E(IMPR)=66.522 E(VDW )=1837.884 E(ELEC)=-27787.118 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=78.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-22057.034 grad(E)=0.927 E(BOND)=696.616 E(ANGL)=246.501 | | E(DIHE)=2798.628 E(IMPR)=65.970 E(VDW )=1837.349 E(ELEC)=-27786.447 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=78.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22058.757 grad(E)=0.643 E(BOND)=696.076 E(ANGL)=246.702 | | E(DIHE)=2798.582 E(IMPR)=65.715 E(VDW )=1838.515 E(ELEC)=-27788.529 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=78.918 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-22058.969 grad(E)=0.843 E(BOND)=695.985 E(ANGL)=246.911 | | E(DIHE)=2798.568 E(IMPR)=65.907 E(VDW )=1839.107 E(ELEC)=-27789.555 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=78.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-22060.491 grad(E)=0.988 E(BOND)=696.277 E(ANGL)=247.443 | | E(DIHE)=2798.380 E(IMPR)=66.111 E(VDW )=1840.720 E(ELEC)=-27793.323 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=78.772 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22060.495 grad(E)=0.939 E(BOND)=696.246 E(ANGL)=247.406 | | E(DIHE)=2798.388 E(IMPR)=66.056 E(VDW )=1840.640 E(ELEC)=-27793.141 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=78.778 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22061.882 grad(E)=0.874 E(BOND)=696.787 E(ANGL)=247.711 | | E(DIHE)=2798.212 E(IMPR)=66.057 E(VDW )=1842.339 E(ELEC)=-27796.790 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=78.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22061.894 grad(E)=0.798 E(BOND)=696.717 E(ANGL)=247.669 | | E(DIHE)=2798.225 E(IMPR)=65.977 E(VDW )=1842.195 E(ELEC)=-27796.487 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=78.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22063.352 grad(E)=0.579 E(BOND)=696.663 E(ANGL)=247.298 | | E(DIHE)=2798.233 E(IMPR)=65.697 E(VDW )=1843.352 E(ELEC)=-27798.335 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=78.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22063.708 grad(E)=0.822 E(BOND)=696.870 E(ANGL)=247.160 | | E(DIHE)=2798.246 E(IMPR)=65.811 E(VDW )=1844.296 E(ELEC)=-27799.800 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=78.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-22065.137 grad(E)=1.110 E(BOND)=697.024 E(ANGL)=246.663 | | E(DIHE)=2798.115 E(IMPR)=66.153 E(VDW )=1846.504 E(ELEC)=-27803.029 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=78.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22065.205 grad(E)=0.904 E(BOND)=696.935 E(ANGL)=246.707 | | E(DIHE)=2798.136 E(IMPR)=65.894 E(VDW )=1846.110 E(ELEC)=-27802.465 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=78.224 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22066.910 grad(E)=0.677 E(BOND)=697.494 E(ANGL)=246.616 | | E(DIHE)=2798.007 E(IMPR)=65.547 E(VDW )=1848.057 E(ELEC)=-27805.939 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=78.146 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22066.945 grad(E)=0.772 E(BOND)=697.650 E(ANGL)=246.646 | | E(DIHE)=2797.988 E(IMPR)=65.606 E(VDW )=1848.380 E(ELEC)=-27806.503 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=78.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22068.213 grad(E)=0.910 E(BOND)=698.282 E(ANGL)=246.837 | | E(DIHE)=2798.049 E(IMPR)=65.626 E(VDW )=1850.076 E(ELEC)=-27810.543 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=78.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-22068.213 grad(E)=0.906 E(BOND)=698.277 E(ANGL)=246.835 | | E(DIHE)=2798.049 E(IMPR)=65.622 E(VDW )=1850.067 E(ELEC)=-27810.522 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=78.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22069.501 grad(E)=0.687 E(BOND)=699.024 E(ANGL)=247.119 | | E(DIHE)=2798.102 E(IMPR)=65.384 E(VDW )=1851.810 E(ELEC)=-27814.645 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=78.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-22069.502 grad(E)=0.698 E(BOND)=699.041 E(ANGL)=247.127 | | E(DIHE)=2798.103 E(IMPR)=65.391 E(VDW )=1851.838 E(ELEC)=-27814.711 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=78.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22070.627 grad(E)=0.545 E(BOND)=698.992 E(ANGL)=246.861 | | E(DIHE)=2798.029 E(IMPR)=65.433 E(VDW )=1852.917 E(ELEC)=-27816.526 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=78.284 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-22070.959 grad(E)=0.822 E(BOND)=699.154 E(ANGL)=246.741 | | E(DIHE)=2797.968 E(IMPR)=65.797 E(VDW )=1853.921 E(ELEC)=-27818.177 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=78.333 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22071.890 grad(E)=1.116 E(BOND)=699.013 E(ANGL)=246.126 | | E(DIHE)=2797.959 E(IMPR)=66.167 E(VDW )=1856.116 E(ELEC)=-27820.908 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=78.458 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-22072.029 grad(E)=0.790 E(BOND)=698.987 E(ANGL)=246.245 | | E(DIHE)=2797.960 E(IMPR)=65.806 E(VDW )=1855.527 E(ELEC)=-27820.187 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=78.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22073.427 grad(E)=0.537 E(BOND)=698.668 E(ANGL)=245.702 | | E(DIHE)=2798.020 E(IMPR)=65.538 E(VDW )=1857.113 E(ELEC)=-27822.231 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=78.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22073.728 grad(E)=0.725 E(BOND)=698.646 E(ANGL)=245.443 | | E(DIHE)=2798.071 E(IMPR)=65.670 E(VDW )=1858.287 E(ELEC)=-27823.709 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=78.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22075.375 grad(E)=0.657 E(BOND)=698.681 E(ANGL)=245.797 | | E(DIHE)=2797.846 E(IMPR)=65.499 E(VDW )=1860.687 E(ELEC)=-27827.980 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=78.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-22075.412 grad(E)=0.760 E(BOND)=698.761 E(ANGL)=245.911 | | E(DIHE)=2797.810 E(IMPR)=65.572 E(VDW )=1861.108 E(ELEC)=-27828.714 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=78.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-22075.763 grad(E)=1.547 E(BOND)=698.985 E(ANGL)=246.951 | | E(DIHE)=2797.609 E(IMPR)=66.599 E(VDW )=1863.939 E(ELEC)=-27833.870 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=78.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22076.352 grad(E)=0.796 E(BOND)=698.769 E(ANGL)=246.417 | | E(DIHE)=2797.695 E(IMPR)=65.619 E(VDW )=1862.676 E(ELEC)=-27831.597 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=78.668 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22077.528 grad(E)=0.523 E(BOND)=698.678 E(ANGL)=246.752 | | E(DIHE)=2797.630 E(IMPR)=65.488 E(VDW )=1864.239 E(ELEC)=-27834.207 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=78.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-22077.608 grad(E)=0.644 E(BOND)=698.741 E(ANGL)=246.921 | | E(DIHE)=2797.610 E(IMPR)=65.591 E(VDW )=1864.771 E(ELEC)=-27835.081 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=78.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22078.595 grad(E)=0.652 E(BOND)=698.404 E(ANGL)=246.491 | | E(DIHE)=2797.581 E(IMPR)=65.672 E(VDW )=1866.210 E(ELEC)=-27836.798 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=78.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22078.636 grad(E)=0.798 E(BOND)=698.363 E(ANGL)=246.414 | | E(DIHE)=2797.575 E(IMPR)=65.814 E(VDW )=1866.572 E(ELEC)=-27837.225 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=78.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22079.646 grad(E)=0.688 E(BOND)=698.416 E(ANGL)=245.998 | | E(DIHE)=2797.542 E(IMPR)=65.668 E(VDW )=1868.450 E(ELEC)=-27839.653 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=78.575 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22079.646 grad(E)=0.676 E(BOND)=698.411 E(ANGL)=246.003 | | E(DIHE)=2797.542 E(IMPR)=65.660 E(VDW )=1868.417 E(ELEC)=-27839.611 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=78.576 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22080.668 grad(E)=0.485 E(BOND)=698.873 E(ANGL)=246.081 | | E(DIHE)=2797.521 E(IMPR)=65.410 E(VDW )=1869.706 E(ELEC)=-27842.152 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=78.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22080.877 grad(E)=0.674 E(BOND)=699.334 E(ANGL)=246.228 | | E(DIHE)=2797.511 E(IMPR)=65.482 E(VDW )=1870.619 E(ELEC)=-27843.927 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=78.552 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-22081.857 grad(E)=0.857 E(BOND)=700.520 E(ANGL)=246.731 | | E(DIHE)=2797.509 E(IMPR)=65.514 E(VDW )=1872.667 E(ELEC)=-27848.593 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=78.597 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-22081.899 grad(E)=0.705 E(BOND)=700.277 E(ANGL)=246.616 | | E(DIHE)=2797.508 E(IMPR)=65.387 E(VDW )=1872.320 E(ELEC)=-27847.812 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=78.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22083.007 grad(E)=0.615 E(BOND)=700.795 E(ANGL)=246.583 | | E(DIHE)=2797.529 E(IMPR)=65.258 E(VDW )=1874.004 E(ELEC)=-27851.002 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=78.650 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22083.015 grad(E)=0.668 E(BOND)=700.866 E(ANGL)=246.595 | | E(DIHE)=2797.531 E(IMPR)=65.298 E(VDW )=1874.161 E(ELEC)=-27851.297 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=78.656 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-22084.086 grad(E)=0.689 E(BOND)=700.592 E(ANGL)=246.088 | | E(DIHE)=2797.575 E(IMPR)=65.338 E(VDW )=1875.795 E(ELEC)=-27853.437 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=78.731 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22084.090 grad(E)=0.733 E(BOND)=700.590 E(ANGL)=246.066 | | E(DIHE)=2797.578 E(IMPR)=65.377 E(VDW )=1875.904 E(ELEC)=-27853.577 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=78.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22084.780 grad(E)=0.959 E(BOND)=700.427 E(ANGL)=245.844 | | E(DIHE)=2797.586 E(IMPR)=65.626 E(VDW )=1877.623 E(ELEC)=-27855.910 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=78.815 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22084.882 grad(E)=0.680 E(BOND)=700.421 E(ANGL)=245.874 | | E(DIHE)=2797.582 E(IMPR)=65.364 E(VDW )=1877.166 E(ELEC)=-27855.298 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=78.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-22085.844 grad(E)=0.461 E(BOND)=700.519 E(ANGL)=245.972 | | E(DIHE)=2797.547 E(IMPR)=65.151 E(VDW )=1878.200 E(ELEC)=-27857.194 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=78.834 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22086.047 grad(E)=0.620 E(BOND)=700.737 E(ANGL)=246.132 | | E(DIHE)=2797.526 E(IMPR)=65.213 E(VDW )=1878.952 E(ELEC)=-27858.547 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=78.864 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22087.079 grad(E)=0.727 E(BOND)=700.983 E(ANGL)=246.387 | | E(DIHE)=2797.418 E(IMPR)=65.258 E(VDW )=1880.450 E(ELEC)=-27861.544 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=78.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-22087.083 grad(E)=0.772 E(BOND)=701.013 E(ANGL)=246.413 | | E(DIHE)=2797.411 E(IMPR)=65.294 E(VDW )=1880.545 E(ELEC)=-27861.731 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=78.921 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22087.992 grad(E)=0.705 E(BOND)=701.082 E(ANGL)=246.671 | | E(DIHE)=2797.285 E(IMPR)=65.225 E(VDW )=1882.228 E(ELEC)=-27864.557 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=78.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22088.006 grad(E)=0.624 E(BOND)=701.052 E(ANGL)=246.629 | | E(DIHE)=2797.298 E(IMPR)=65.162 E(VDW )=1882.042 E(ELEC)=-27864.250 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=78.944 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.919 grad(E)=0.424 E(BOND)=700.441 E(ANGL)=246.536 | | E(DIHE)=2797.263 E(IMPR)=64.949 E(VDW )=1883.030 E(ELEC)=-27865.224 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=78.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-22089.233 grad(E)=0.574 E(BOND)=700.034 E(ANGL)=246.583 | | E(DIHE)=2797.232 E(IMPR)=64.945 E(VDW )=1884.056 E(ELEC)=-27866.212 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=78.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-22089.883 grad(E)=1.029 E(BOND)=699.738 E(ANGL)=246.573 | | E(DIHE)=2797.071 E(IMPR)=65.471 E(VDW )=1885.775 E(ELEC)=-27868.549 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=78.937 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-22089.989 grad(E)=0.732 E(BOND)=699.760 E(ANGL)=246.542 | | E(DIHE)=2797.113 E(IMPR)=65.148 E(VDW )=1885.302 E(ELEC)=-27867.914 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=78.937 | | 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= 0.0002 ----------------------- | Etotal =-22090.785 grad(E)=0.554 E(BOND)=699.993 E(ANGL)=246.606 | | E(DIHE)=2796.980 E(IMPR)=65.237 E(VDW )=1886.590 E(ELEC)=-27870.183 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=78.942 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22090.787 grad(E)=0.584 E(BOND)=700.016 E(ANGL)=246.615 | | E(DIHE)=2796.973 E(IMPR)=65.268 E(VDW )=1886.664 E(ELEC)=-27870.312 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=78.942 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.543 grad(E)=0.423 E(BOND)=700.331 E(ANGL)=246.620 | | E(DIHE)=2796.938 E(IMPR)=65.210 E(VDW )=1887.578 E(ELEC)=-27872.221 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=78.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.772 grad(E)=0.608 E(BOND)=700.752 E(ANGL)=246.710 | | E(DIHE)=2796.909 E(IMPR)=65.397 E(VDW )=1888.441 E(ELEC)=-27873.999 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=78.972 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-22092.537 grad(E)=0.805 E(BOND)=701.322 E(ANGL)=246.634 | | E(DIHE)=2796.852 E(IMPR)=65.492 E(VDW )=1890.203 E(ELEC)=-27877.103 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=79.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-22092.578 grad(E)=0.649 E(BOND)=701.178 E(ANGL)=246.624 | | E(DIHE)=2796.861 E(IMPR)=65.366 E(VDW )=1889.878 E(ELEC)=-27876.538 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=78.997 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-22093.409 grad(E)=0.572 E(BOND)=701.304 E(ANGL)=246.318 | | E(DIHE)=2796.791 E(IMPR)=65.373 E(VDW )=1891.219 E(ELEC)=-27878.465 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=79.024 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-22093.410 grad(E)=0.591 E(BOND)=701.314 E(ANGL)=246.311 | | E(DIHE)=2796.789 E(IMPR)=65.390 E(VDW )=1891.265 E(ELEC)=-27878.530 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=79.025 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22094.252 grad(E)=0.522 E(BOND)=701.277 E(ANGL)=246.086 | | E(DIHE)=2796.730 E(IMPR)=65.306 E(VDW )=1892.402 E(ELEC)=-27880.056 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=79.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22094.297 grad(E)=0.651 E(BOND)=701.319 E(ANGL)=246.053 | | E(DIHE)=2796.714 E(IMPR)=65.387 E(VDW )=1892.738 E(ELEC)=-27880.499 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=79.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22094.973 grad(E)=0.721 E(BOND)=701.694 E(ANGL)=246.278 | | E(DIHE)=2796.682 E(IMPR)=65.231 E(VDW )=1894.268 E(ELEC)=-27883.090 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=79.051 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22095.014 grad(E)=0.570 E(BOND)=701.590 E(ANGL)=246.212 | | E(DIHE)=2796.687 E(IMPR)=65.149 E(VDW )=1893.970 E(ELEC)=-27882.592 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=79.050 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22095.757 grad(E)=0.427 E(BOND)=701.873 E(ANGL)=246.571 | | E(DIHE)=2796.704 E(IMPR)=64.882 E(VDW )=1894.886 E(ELEC)=-27884.656 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=79.048 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22095.858 grad(E)=0.579 E(BOND)=702.110 E(ANGL)=246.818 | | E(DIHE)=2796.715 E(IMPR)=64.872 E(VDW )=1895.376 E(ELEC)=-27885.745 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=79.048 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-22096.254 grad(E)=1.002 E(BOND)=702.432 E(ANGL)=247.158 | | E(DIHE)=2796.780 E(IMPR)=65.036 E(VDW )=1896.696 E(ELEC)=-27888.342 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=79.040 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-22096.410 grad(E)=0.624 E(BOND)=702.274 E(ANGL)=247.013 | | E(DIHE)=2796.756 E(IMPR)=64.768 E(VDW )=1896.234 E(ELEC)=-27887.443 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=79.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22097.136 grad(E)=0.416 E(BOND)=702.146 E(ANGL)=246.850 | | E(DIHE)=2796.796 E(IMPR)=64.631 E(VDW )=1897.030 E(ELEC)=-27888.533 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=79.032 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22097.217 grad(E)=0.534 E(BOND)=702.159 E(ANGL)=246.819 | | E(DIHE)=2796.815 E(IMPR)=64.693 E(VDW )=1897.404 E(ELEC)=-27889.035 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=79.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22097.992 grad(E)=0.400 E(BOND)=701.622 E(ANGL)=246.387 | | E(DIHE)=2796.764 E(IMPR)=64.614 E(VDW )=1898.258 E(ELEC)=-27889.521 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=79.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-22098.075 grad(E)=0.527 E(BOND)=701.453 E(ANGL)=246.240 | | E(DIHE)=2796.743 E(IMPR)=64.711 E(VDW )=1898.647 E(ELEC)=-27889.736 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=79.004 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22098.719 grad(E)=0.771 E(BOND)=701.102 E(ANGL)=245.888 | | E(DIHE)=2796.765 E(IMPR)=64.958 E(VDW )=1899.876 E(ELEC)=-27891.144 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=78.934 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-22098.753 grad(E)=0.624 E(BOND)=701.129 E(ANGL)=245.927 | | E(DIHE)=2796.760 E(IMPR)=64.831 E(VDW )=1899.649 E(ELEC)=-27890.889 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=78.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.346 grad(E)=0.598 E(BOND)=701.164 E(ANGL)=245.822 | | E(DIHE)=2796.821 E(IMPR)=64.937 E(VDW )=1900.607 E(ELEC)=-27892.486 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=78.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22099.356 grad(E)=0.527 E(BOND)=701.147 E(ANGL)=245.824 | | E(DIHE)=2796.814 E(IMPR)=64.875 E(VDW )=1900.499 E(ELEC)=-27892.308 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=78.877 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22099.989 grad(E)=0.384 E(BOND)=701.276 E(ANGL)=245.805 | | E(DIHE)=2796.815 E(IMPR)=64.867 E(VDW )=1901.048 E(ELEC)=-27893.512 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=78.805 | | 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= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-22100.190 grad(E)=0.552 E(BOND)=701.544 E(ANGL)=245.877 | | E(DIHE)=2796.819 E(IMPR)=65.010 E(VDW )=1901.585 E(ELEC)=-27894.669 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=78.738 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-22100.299 grad(E)=1.158 E(BOND)=701.793 E(ANGL)=245.850 | | E(DIHE)=2796.652 E(IMPR)=65.589 E(VDW )=1902.616 E(ELEC)=-27896.351 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=78.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-22100.637 grad(E)=0.567 E(BOND)=701.625 E(ANGL)=245.829 | | E(DIHE)=2796.729 E(IMPR)=65.026 E(VDW )=1902.132 E(ELEC)=-27895.571 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=78.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22101.274 grad(E)=0.363 E(BOND)=701.522 E(ANGL)=245.671 | | E(DIHE)=2796.607 E(IMPR)=64.827 E(VDW )=1902.654 E(ELEC)=-27896.143 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=78.650 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-22101.417 grad(E)=0.471 E(BOND)=701.564 E(ANGL)=245.630 | | E(DIHE)=2796.520 E(IMPR)=64.794 E(VDW )=1903.049 E(ELEC)=-27896.566 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=78.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22102.050 grad(E)=0.462 E(BOND)=701.723 E(ANGL)=245.468 | | E(DIHE)=2796.496 E(IMPR)=64.797 E(VDW )=1903.659 E(ELEC)=-27897.812 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=78.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-22102.076 grad(E)=0.562 E(BOND)=701.797 E(ANGL)=245.450 | | E(DIHE)=2796.491 E(IMPR)=64.863 E(VDW )=1903.810 E(ELEC)=-27898.114 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=78.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22102.555 grad(E)=0.627 E(BOND)=702.352 E(ANGL)=245.548 | | E(DIHE)=2796.416 E(IMPR)=65.031 E(VDW )=1904.556 E(ELEC)=-27900.151 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=78.766 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-22102.594 grad(E)=0.478 E(BOND)=702.204 E(ANGL)=245.508 | | E(DIHE)=2796.432 E(IMPR)=64.908 E(VDW )=1904.394 E(ELEC)=-27899.717 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=78.745 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.111 grad(E)=0.375 E(BOND)=702.373 E(ANGL)=245.641 | | E(DIHE)=2796.329 E(IMPR)=64.869 E(VDW )=1904.792 E(ELEC)=-27900.852 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=78.825 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22103.202 grad(E)=0.528 E(BOND)=702.541 E(ANGL)=245.764 | | E(DIHE)=2796.266 E(IMPR)=64.969 E(VDW )=1905.046 E(ELEC)=-27901.564 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=78.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22103.690 grad(E)=0.628 E(BOND)=702.501 E(ANGL)=245.743 | | E(DIHE)=2796.057 E(IMPR)=65.083 E(VDW )=1905.693 E(ELEC)=-27902.702 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=79.017 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22103.710 grad(E)=0.519 E(BOND)=702.487 E(ANGL)=245.733 | | E(DIHE)=2796.091 E(IMPR)=65.001 E(VDW )=1905.584 E(ELEC)=-27902.514 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=78.993 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.291 grad(E)=0.414 E(BOND)=701.988 E(ANGL)=245.465 | | E(DIHE)=2795.986 E(IMPR)=65.045 E(VDW )=1906.049 E(ELEC)=-27902.880 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=79.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-22104.308 grad(E)=0.486 E(BOND)=701.912 E(ANGL)=245.426 | | E(DIHE)=2795.966 E(IMPR)=65.110 E(VDW )=1906.144 E(ELEC)=-27902.953 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=79.131 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22104.823 grad(E)=0.562 E(BOND)=701.459 E(ANGL)=245.375 | | E(DIHE)=2795.949 E(IMPR)=65.115 E(VDW )=1906.635 E(ELEC)=-27903.530 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=79.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22104.823 grad(E)=0.557 E(BOND)=701.462 E(ANGL)=245.375 | | E(DIHE)=2795.949 E(IMPR)=65.112 E(VDW )=1906.630 E(ELEC)=-27903.525 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=79.215 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.257 grad(E)=0.530 E(BOND)=701.335 E(ANGL)=245.506 | | E(DIHE)=2795.992 E(IMPR)=65.064 E(VDW )=1907.127 E(ELEC)=-27904.473 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=79.255 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22105.268 grad(E)=0.453 E(BOND)=701.339 E(ANGL)=245.480 | | E(DIHE)=2795.986 E(IMPR)=65.025 E(VDW )=1907.059 E(ELEC)=-27904.346 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=79.249 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.724 grad(E)=0.319 E(BOND)=701.387 E(ANGL)=245.534 | | E(DIHE)=2796.024 E(IMPR)=64.939 E(VDW )=1907.336 E(ELEC)=-27905.099 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=79.230 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22105.923 grad(E)=0.436 E(BOND)=701.571 E(ANGL)=245.683 | | E(DIHE)=2796.075 E(IMPR)=64.962 E(VDW )=1907.685 E(ELEC)=-27906.020 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=79.209 | | 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= 177 ------ stepsize= 0.0004 ----------------------- | Etotal =-22106.407 grad(E)=0.631 E(BOND)=701.594 E(ANGL)=245.343 | | E(DIHE)=2796.068 E(IMPR)=65.104 E(VDW )=1908.229 E(ELEC)=-27906.794 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=79.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-22106.426 grad(E)=0.522 E(BOND)=701.566 E(ANGL)=245.384 | | E(DIHE)=2796.069 E(IMPR)=65.025 E(VDW )=1908.137 E(ELEC)=-27906.667 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=79.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22106.800 grad(E)=0.566 E(BOND)=701.549 E(ANGL)=245.022 | | E(DIHE)=2796.099 E(IMPR)=65.031 E(VDW )=1908.552 E(ELEC)=-27907.043 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=79.051 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22106.826 grad(E)=0.437 E(BOND)=701.531 E(ANGL)=245.083 | | E(DIHE)=2796.092 E(IMPR)=64.964 E(VDW )=1908.465 E(ELEC)=-27906.966 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=79.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22107.227 grad(E)=0.314 E(BOND)=701.517 E(ANGL)=244.979 | | E(DIHE)=2796.118 E(IMPR)=64.856 E(VDW )=1908.675 E(ELEC)=-27907.319 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=79.017 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22107.328 grad(E)=0.438 E(BOND)=701.570 E(ANGL)=244.933 | | E(DIHE)=2796.142 E(IMPR)=64.879 E(VDW )=1908.850 E(ELEC)=-27907.602 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=78.977 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-22107.670 grad(E)=0.684 E(BOND)=701.956 E(ANGL)=245.206 | | E(DIHE)=2796.067 E(IMPR)=64.985 E(VDW )=1909.249 E(ELEC)=-27908.966 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=78.905 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22107.708 grad(E)=0.509 E(BOND)=701.839 E(ANGL)=245.124 | | E(DIHE)=2796.084 E(IMPR)=64.882 E(VDW )=1909.151 E(ELEC)=-27908.637 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=78.922 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.128 grad(E)=0.374 E(BOND)=702.210 E(ANGL)=245.451 | | E(DIHE)=2796.027 E(IMPR)=64.775 E(VDW )=1909.434 E(ELEC)=-27909.854 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=78.888 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22108.132 grad(E)=0.412 E(BOND)=702.262 E(ANGL)=245.495 | | E(DIHE)=2796.021 E(IMPR)=64.789 E(VDW )=1909.467 E(ELEC)=-27909.994 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=78.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.544 grad(E)=0.288 E(BOND)=702.358 E(ANGL)=245.574 | | E(DIHE)=2796.041 E(IMPR)=64.675 E(VDW )=1909.605 E(ELEC)=-27910.629 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=78.880 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-22108.678 grad(E)=0.397 E(BOND)=702.544 E(ANGL)=245.710 | | E(DIHE)=2796.064 E(IMPR)=64.666 E(VDW )=1909.747 E(ELEC)=-27911.250 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=78.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-22109.088 grad(E)=0.587 E(BOND)=702.291 E(ANGL)=245.251 | | E(DIHE)=2795.990 E(IMPR)=64.880 E(VDW )=1910.034 E(ELEC)=-27911.332 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=78.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-22109.103 grad(E)=0.493 E(BOND)=702.311 E(ANGL)=245.310 | | E(DIHE)=2796.001 E(IMPR)=64.805 E(VDW )=1909.988 E(ELEC)=-27911.320 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=78.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.486 grad(E)=0.461 E(BOND)=702.107 E(ANGL)=244.903 | | E(DIHE)=2795.945 E(IMPR)=64.893 E(VDW )=1910.209 E(ELEC)=-27911.310 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=78.855 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-22109.490 grad(E)=0.418 E(BOND)=702.117 E(ANGL)=244.934 | | E(DIHE)=2795.950 E(IMPR)=64.861 E(VDW )=1910.189 E(ELEC)=-27911.311 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=78.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.893 grad(E)=0.294 E(BOND)=702.174 E(ANGL)=244.795 | | E(DIHE)=2795.964 E(IMPR)=64.841 E(VDW )=1910.321 E(ELEC)=-27911.730 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=78.828 | | 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= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.021 grad(E)=0.404 E(BOND)=702.318 E(ANGL)=244.717 | | E(DIHE)=2795.980 E(IMPR)=64.920 E(VDW )=1910.454 E(ELEC)=-27912.132 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=78.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-22110.225 grad(E)=0.800 E(BOND)=702.619 E(ANGL)=244.965 | | E(DIHE)=2796.108 E(IMPR)=64.993 E(VDW )=1910.610 E(ELEC)=-27913.163 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=78.733 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-22110.335 grad(E)=0.481 E(BOND)=702.474 E(ANGL)=244.852 | | E(DIHE)=2796.060 E(IMPR)=64.839 E(VDW )=1910.550 E(ELEC)=-27912.780 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=78.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-22110.710 grad(E)=0.324 E(BOND)=702.525 E(ANGL)=245.040 | | E(DIHE)=2796.103 E(IMPR)=64.635 E(VDW )=1910.618 E(ELEC)=-27913.239 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=78.708 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-22110.724 grad(E)=0.384 E(BOND)=702.557 E(ANGL)=245.097 | | E(DIHE)=2796.113 E(IMPR)=64.626 E(VDW )=1910.635 E(ELEC)=-27913.348 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=78.696 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22111.059 grad(E)=0.312 E(BOND)=702.281 E(ANGL)=244.980 | | E(DIHE)=2796.056 E(IMPR)=64.593 E(VDW )=1910.681 E(ELEC)=-27913.198 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=78.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-22111.109 grad(E)=0.435 E(BOND)=702.159 E(ANGL)=244.935 | | E(DIHE)=2796.025 E(IMPR)=64.653 E(VDW )=1910.709 E(ELEC)=-27913.113 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=78.621 | | 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 | ------------------------------------------------------------------------------- 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)= 23.527 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.527 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.527 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.527 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.776 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.669 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.848 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.565 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.215 E(NOE)= 2.320 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.786 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.686 E(NOE)= 23.527 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 5 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.915 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.990 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.130 E(NOE)= 0.839 ========== 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)= 0.707 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.946 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.236 E(NOE)= 2.776 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.960 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.100 E(NOE)= 0.502 ========== 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= 3.669 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.219 E(NOE)= 2.399 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.379 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.239 E(NOE)= 2.848 ========== 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)= 0.737 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.168 E(NOE)= 1.405 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.633 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.113 E(NOE)= 0.633 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.458 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.188 E(NOE)= 1.765 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.723 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.173 E(NOE)= 1.501 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.327 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.801 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 258 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG1 set-j-atoms 111 LYS HD1 R= 2.938 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.168 E(NOE)= 1.411 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.706 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.642 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.102 E(NOE)= 0.518 ========== 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)= 0.778 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.476 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.441 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.141 E(NOE)= 0.996 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.485 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.185 E(NOE)= 1.709 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.477 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.550 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.665 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.185 E(NOE)= 1.718 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.417 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.177 E(NOE)= 1.570 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.520 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 776 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.808 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.158 E(NOE)= 1.248 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.203 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.163 E(NOE)= 1.324 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.565 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.215 E(NOE)= 2.320 ========== spectrum 1 restraint 1394 ========== set-i-atoms 105 ASP HN set-j-atoms 106 LYS HG1 106 LYS HG2 R= 5.736 NOE= 0.00 (- 0.00/+ 5.57) Delta= -0.166 E(NOE)= 1.373 ========== 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)= 23.527 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.241 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.141 E(NOE)= 0.997 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 $RMS_NOE set to 0.327281E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.660 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.659561 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.393 1.458 -0.065 1.051 250.000 ( 17 C | 18 N ) 1.255 1.329 -0.074 1.376 250.000 ( 39 C | 40 N ) 1.263 1.329 -0.066 1.104 250.000 ( 105 CA | 105 C ) 1.470 1.525 -0.055 0.768 250.000 ( 105 C | 106 N ) 1.261 1.329 -0.068 1.148 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188746E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 HT3 | 1 N | 1 CA ) 114.533 109.469 5.064 0.391 50.000 ( 18 CA | 18 CB | 18 HB ) 103.218 108.278 -5.059 0.390 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.705 109.283 -5.579 0.474 50.000 ( 31 HN | 31 N | 31 CA ) 114.048 119.237 -5.188 0.410 50.000 ( 31 CA | 31 CB | 31 HB2 ) 102.981 109.283 -6.302 0.605 50.000 ( 38 HN | 38 N | 38 CA ) 113.777 119.237 -5.460 0.454 50.000 ( 38 CA | 38 CB | 38 HB1 ) 104.153 109.283 -5.130 0.401 50.000 ( 38 CB | 38 CG | 38 HG2 ) 101.402 108.724 -7.322 0.817 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.236 108.724 5.512 0.463 50.000 ( 39 CA | 39 CB | 39 HB ) 103.064 108.278 -5.214 0.414 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.454 108.693 5.761 0.505 50.000 ( 40 N | 40 CA | 40 C ) 105.580 111.140 -5.560 2.354 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 102.160 109.500 -7.340 0.820 50.000 ( 73 HG | 73 CG | 73 CD1 ) 113.279 108.128 5.152 0.404 50.000 ( 74 HN | 74 N | 74 CA ) 114.052 119.237 -5.185 0.409 50.000 ( 80 HN | 80 N | 80 CA ) 113.395 119.237 -5.842 0.520 50.000 ( 97 HN | 97 N | 97 CA ) 113.853 119.237 -5.383 0.441 50.000 ( 98 HA | 98 CA | 98 C ) 114.274 108.991 5.283 0.425 50.000 ( 99 CE | 99 NZ | 99 HZ2 ) 114.527 109.469 5.058 0.390 50.000 ( 100 N | 100 CA | 100 HA ) 102.461 108.051 -5.590 0.476 50.000 ( 106 CB | 106 CG | 106 HG1 ) 103.277 108.724 -5.447 0.452 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.064 109.283 -7.220 0.794 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 118.795 125.505 -6.710 0.686 50.000 ( 123 HN | 123 N | 123 CA ) 113.406 119.237 -5.831 0.518 50.000 ( 123 CB | 123 CG | 123 HG ) 100.674 109.249 -8.575 1.120 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.072 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07246 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -171.322 180.000 -8.678 2.294 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -172.461 180.000 -7.539 1.731 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.487 180.000 -5.513 0.926 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.990 180.000 5.010 0.765 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -172.847 180.000 -7.153 1.558 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.796 180.000 6.204 1.172 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.784 180.000 -9.216 2.587 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.920 180.000 6.080 1.126 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -174.299 180.000 -5.701 0.990 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.977 180.000 5.023 0.769 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.538 180.000 -5.462 0.909 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.178 180.000 6.822 1.418 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -170.862 180.000 -9.138 2.543 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 170.838 180.000 9.162 2.557 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.246 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24590 (real) X-PLOR> evaluate ($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 5950 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5950 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 198337 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4263.387 grad(E)=2.476 E(BOND)=62.068 E(ANGL)=193.638 | | E(DIHE)=559.205 E(IMPR)=64.653 E(VDW )=-519.490 E(ELEC)=-4706.985 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=78.621 | | 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 | ------------------------------------------------------------------------------- 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 5950 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_18.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= 5950 current= 0 HEAP: maximum use= 2746930 current use= 822672 X-PLOR: total CPU time= 3379.5699 s X-PLOR: entry time at 16:32:52 10-Sep-04 X-PLOR: exit time at 17:29:15 10-Sep-04