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: 11-Sep-04 01:14:51 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g51030/9valid/c79a/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:11-Sep-04 01:15:11 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(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/c79/analyzed_input/analyzed_19.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2153.91 COOR>REMARK E-NOE_restraints: 56.7859 COOR>REMARK E-CDIH_restraints: 5.37119 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.793855E-02 COOR>REMARK RMS-CDIH_restraints: 0.690331 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 1 2 28 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 9-Sep-04 22:26:20 created by user: COOR>ATOM 1 HA MET 1 1.395 0.235 -2.052 1.00 0.00 COOR>ATOM 2 CB MET 1 3.173 1.062 -1.181 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 21:02:09 $ X-PLOR>!$RCSfile: waterrefine19.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.045000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.913000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.195000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.183000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 36.905000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.812000 X-PLOR>evaluate ($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= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 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= 2011(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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= 2443(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2131(MAXA= 36000) NBOND= 2099(MAXB= 36000) NTHETA= 3665(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2206(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2854(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2206(MAXA= 36000) NBOND= 2149(MAXB= 36000) NTHETA= 3690(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2854(MAXA= 36000) NBOND= 2581(MAXB= 36000) NTHETA= 3906(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2335(MAXA= 36000) NBOND= 2235(MAXB= 36000) NTHETA= 3733(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2667(MAXB= 36000) NTHETA= 3949(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2530(MAXA= 36000) NBOND= 2365(MAXB= 36000) NTHETA= 3798(MAXT= 36000) NGRP= 318(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 534(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2683(MAXA= 36000) NBOND= 2467(MAXB= 36000) NTHETA= 3849(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2773(MAXA= 36000) NBOND= 2527(MAXB= 36000) NTHETA= 3879(MAXT= 36000) NGRP= 399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 2959(MAXB= 36000) NTHETA= 4095(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2935(MAXA= 36000) NBOND= 2635(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3583(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 669(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3031(MAXA= 36000) NBOND= 2699(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3679(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3151(MAXA= 36000) NBOND= 2779(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 525(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3799(MAXA= 36000) NBOND= 3211(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 741(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3346(MAXA= 36000) NBOND= 2909(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 806(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4111(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3463(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4111(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3658(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 4174(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 4390(MAXT= 36000) NGRP= 910(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 4179(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 4395(MAXT= 36000) NGRP= 915(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3892(MAXA= 36000) NBOND= 3273(MAXB= 36000) NTHETA= 4252(MAXT= 36000) NGRP= 772(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4540(MAXA= 36000) NBOND= 3705(MAXB= 36000) NTHETA= 4468(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3297(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4480(MAXT= 36000) NGRP= 1000(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4099(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 4321(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4747(MAXA= 36000) NBOND= 3843(MAXB= 36000) NTHETA= 4537(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4405(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4999(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4621(MAXT= 36000) NGRP= 1141(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4472(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4688(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4711(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4525(MAXT= 36000) NGRP= 1045(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4867(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 4577(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5026(MAXA= 36000) NBOND= 4029(MAXB= 36000) NTHETA= 4630(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 4846(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 4638(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5698(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 4854(MAXT= 36000) NGRP= 1374(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5062(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 4642(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5710(MAXA= 36000) NBOND= 4485(MAXB= 36000) NTHETA= 4858(MAXT= 36000) NGRP= 1378(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4085(MAXB= 36000) NTHETA= 4658(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4517(MAXB= 36000) NTHETA= 4874(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4093(MAXB= 36000) NTHETA= 4662(MAXT= 36000) NGRP= 1182(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4525(MAXB= 36000) NTHETA= 4878(MAXT= 36000) NGRP= 1398(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5185(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 4683(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5833(MAXA= 36000) NBOND= 4567(MAXB= 36000) NTHETA= 4899(MAXT= 36000) NGRP= 1419(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5371(MAXA= 36000) NBOND= 4259(MAXB= 36000) NTHETA= 4745(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6019(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 4961(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5428(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 4764(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 4980(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5536(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 4800(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6184(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 5016(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5737(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6385(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4515(MAXB= 36000) NTHETA= 4873(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6403(MAXA= 36000) NBOND= 4947(MAXB= 36000) NTHETA= 5089(MAXT= 36000) NGRP= 1609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4515(MAXB= 36000) NTHETA= 4873(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6403(MAXA= 36000) NBOND= 4947(MAXB= 36000) NTHETA= 5089(MAXT= 36000) NGRP= 1609(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5872(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 4912(MAXT= 36000) NGRP= 1432(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6520(MAXA= 36000) NBOND= 5025(MAXB= 36000) NTHETA= 5128(MAXT= 36000) NGRP= 1648(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5089(MAXB= 36000) NTHETA= 5160(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5983(MAXA= 36000) NBOND= 4667(MAXB= 36000) NTHETA= 4949(MAXT= 36000) NGRP= 1469(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6631(MAXA= 36000) NBOND= 5099(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 1685(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6634(MAXA= 36000) NBOND= 5101(MAXB= 36000) NTHETA= 5166(MAXT= 36000) NGRP= 1686(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6634(MAXA= 36000) NBOND= 5101(MAXB= 36000) NTHETA= 5166(MAXT= 36000) NGRP= 1686(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(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= 5986(MAXA= 36000) NBOND= 4669(MAXB= 36000) NTHETA= 4950(MAXT= 36000) NGRP= 1470(MAXGRP= 36000) NPHI= 3142(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 5986 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/c79a/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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 81 and name HB# ) (resid 81 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 NOE>assign (resid 21 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.760 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB# ) 0.000 0.000 5.840 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 3 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 6 atoms have been selected out of 5986 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 5986 SELRPN: 2 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN: 1 atoms have been selected out of 5986 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/c79a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 5986 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5986 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5986 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5986 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5986 SELRPN: 1960 atoms have been selected out of 5986 SELRPN: 1960 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 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 5986 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12078 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 570696 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11412.883 grad(E)=14.356 E(BOND)=147.574 E(ANGL)=87.134 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1210.370 E(ELEC)=-13842.223 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11503.336 grad(E)=13.302 E(BOND)=151.446 E(ANGL)=92.643 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1201.992 E(ELEC)=-13933.679 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11675.866 grad(E)=12.681 E(BOND)=256.899 E(ANGL)=239.687 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1167.987 E(ELEC)=-14324.701 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11874.973 grad(E)=11.646 E(BOND)=406.435 E(ANGL)=148.819 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1141.319 E(ELEC)=-14555.807 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11956.467 grad(E)=11.994 E(BOND)=673.119 E(ANGL)=96.812 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1113.315 E(ELEC)=-14823.976 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12241.087 grad(E)=11.617 E(BOND)=719.555 E(ANGL)=100.239 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1113.181 E(ELEC)=-15158.324 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12427.641 grad(E)=13.342 E(BOND)=1097.454 E(ANGL)=128.445 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1133.014 E(ELEC)=-15770.816 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12851.118 grad(E)=15.986 E(BOND)=911.603 E(ANGL)=215.151 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1188.974 E(ELEC)=-16151.107 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12856.212 grad(E)=15.156 E(BOND)=912.631 E(ANGL)=181.727 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1180.009 E(ELEC)=-16114.841 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13311.003 grad(E)=13.596 E(BOND)=862.316 E(ANGL)=174.123 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1227.608 E(ELEC)=-16559.311 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13312.295 grad(E)=13.345 E(BOND)=857.193 E(ANGL)=160.586 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1223.688 E(ELEC)=-16538.025 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13499.405 grad(E)=12.186 E(BOND)=560.676 E(ANGL)=140.371 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1205.622 E(ELEC)=-16390.335 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13505.219 grad(E)=11.684 E(BOND)=591.620 E(ANGL)=123.382 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1207.905 E(ELEC)=-16412.388 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-13593.138 grad(E)=11.182 E(BOND)=485.308 E(ANGL)=101.469 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1205.177 E(ELEC)=-16369.353 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13609.227 grad(E)=11.494 E(BOND)=436.402 E(ANGL)=107.701 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1203.852 E(ELEC)=-16341.443 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13679.944 grad(E)=11.746 E(BOND)=364.057 E(ANGL)=193.513 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1191.871 E(ELEC)=-16413.648 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13681.193 grad(E)=11.536 E(BOND)=370.793 E(ANGL)=175.913 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1193.086 E(ELEC)=-16405.247 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13799.473 grad(E)=11.379 E(BOND)=322.905 E(ANGL)=166.959 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1186.730 E(ELEC)=-16460.329 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-13888.522 grad(E)=12.242 E(BOND)=340.790 E(ANGL)=163.147 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1186.010 E(ELEC)=-16562.731 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570771 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14117.358 grad(E)=12.505 E(BOND)=488.484 E(ANGL)=131.708 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1163.397 E(ELEC)=-16885.209 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-14120.346 grad(E)=12.819 E(BOND)=518.766 E(ANGL)=140.575 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1162.616 E(ELEC)=-16926.564 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14203.531 grad(E)=12.717 E(BOND)=923.350 E(ANGL)=155.584 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1130.217 E(ELEC)=-17396.944 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-14263.985 grad(E)=11.249 E(BOND)=720.458 E(ANGL)=104.829 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1139.574 E(ELEC)=-17213.109 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-14313.923 grad(E)=11.070 E(BOND)=652.132 E(ANGL)=104.024 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1136.915 E(ELEC)=-17191.255 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-14359.524 grad(E)=11.397 E(BOND)=555.504 E(ANGL)=111.945 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1132.111 E(ELEC)=-17143.346 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-14406.664 grad(E)=12.600 E(BOND)=479.089 E(ANGL)=188.168 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1152.324 E(ELEC)=-17210.506 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-14424.274 grad(E)=11.555 E(BOND)=497.192 E(ANGL)=137.930 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1144.302 E(ELEC)=-17187.961 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-14514.497 grad(E)=11.385 E(BOND)=462.960 E(ANGL)=143.821 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1173.085 E(ELEC)=-17278.624 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-14531.708 grad(E)=11.698 E(BOND)=469.263 E(ANGL)=158.294 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1198.518 E(ELEC)=-17342.046 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14559.703 grad(E)=12.834 E(BOND)=436.562 E(ANGL)=148.911 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1215.156 E(ELEC)=-17344.594 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-14592.656 grad(E)=11.304 E(BOND)=444.066 E(ANGL)=115.128 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1207.345 E(ELEC)=-17343.458 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-14656.080 grad(E)=11.072 E(BOND)=464.652 E(ANGL)=110.359 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1215.041 E(ELEC)=-17430.394 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-14730.576 grad(E)=11.687 E(BOND)=611.172 E(ANGL)=135.745 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1249.166 E(ELEC)=-17710.921 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 0.0010 ----------------------- | Etotal =-14801.290 grad(E)=12.256 E(BOND)=787.170 E(ANGL)=144.985 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1327.441 E(ELEC)=-18045.148 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-14822.754 grad(E)=11.543 E(BOND)=703.135 E(ANGL)=123.312 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1294.489 E(ELEC)=-17927.952 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14935.724 grad(E)=11.373 E(BOND)=565.493 E(ANGL)=109.373 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1337.291 E(ELEC)=-17932.143 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14937.809 grad(E)=11.565 E(BOND)=552.868 E(ANGL)=112.969 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1344.942 E(ELEC)=-17932.849 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-15013.286 grad(E)=11.606 E(BOND)=414.922 E(ANGL)=158.564 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1332.374 E(ELEC)=-17903.407 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-15022.250 grad(E)=11.256 E(BOND)=434.512 E(ANGL)=134.603 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1334.990 E(ELEC)=-17910.618 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-15075.639 grad(E)=11.273 E(BOND)=405.348 E(ANGL)=138.487 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1307.400 E(ELEC)=-17911.136 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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 | ------------------------------------------------------------------------------- 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 5986 X-PLOR> vector do (refx=x) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 571451 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 =-15075.639 grad(E)=11.273 E(BOND)=405.348 E(ANGL)=138.487 | | E(DIHE)=891.746 E(IMPR)=30.359 E(VDW )=1307.400 E(ELEC)=-17911.136 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=56.786 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15086.787 grad(E)=11.024 E(BOND)=398.800 E(ANGL)=137.550 | | E(DIHE)=891.689 E(IMPR)=30.191 E(VDW )=1305.084 E(ELEC)=-17912.057 | | E(HARM)=0.001 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=56.652 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15175.892 grad(E)=8.861 E(BOND)=349.055 E(ANGL)=130.508 | | E(DIHE)=891.176 E(IMPR)=28.760 E(VDW )=1284.694 E(ELEC)=-17920.348 | | E(HARM)=0.051 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=55.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-15330.791 grad(E)=5.541 E(BOND)=313.992 E(ANGL)=126.858 | | E(DIHE)=889.191 E(IMPR)=24.355 E(VDW )=1212.074 E(ELEC)=-17952.775 | | E(HARM)=1.033 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=51.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-15436.229 grad(E)=4.272 E(BOND)=319.218 E(ANGL)=120.006 | | E(DIHE)=887.694 E(IMPR)=20.835 E(VDW )=1159.011 E(ELEC)=-17993.144 | | E(HARM)=1.664 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=45.555 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-15548.816 grad(E)=6.121 E(BOND)=428.843 E(ANGL)=123.232 | | E(DIHE)=884.060 E(IMPR)=17.241 E(VDW )=1048.535 E(ELEC)=-18093.440 | | E(HARM)=5.221 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=33.623 | | 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= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-15712.335 grad(E)=6.527 E(BOND)=519.866 E(ANGL)=153.767 | | E(DIHE)=878.362 E(IMPR)=23.095 E(VDW )=921.268 E(ELEC)=-18255.591 | | E(HARM)=16.307 E(CDIH)=11.666 E(NCS )=0.000 E(NOE )=18.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-15722.064 grad(E)=5.043 E(BOND)=475.160 E(ANGL)=140.639 | | E(DIHE)=879.405 E(IMPR)=21.456 E(VDW )=942.042 E(ELEC)=-18224.497 | | E(HARM)=13.507 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=21.289 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-15836.893 grad(E)=4.723 E(BOND)=470.908 E(ANGL)=161.429 | | E(DIHE)=875.198 E(IMPR)=26.564 E(VDW )=874.707 E(ELEC)=-18293.593 | | E(HARM)=23.683 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=14.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15837.113 grad(E)=4.919 E(BOND)=474.221 E(ANGL)=163.213 | | E(DIHE)=875.016 E(IMPR)=26.862 E(VDW )=871.982 E(ELEC)=-18296.739 | | E(HARM)=24.245 E(CDIH)=9.564 E(NCS )=0.000 E(NOE )=14.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15956.067 grad(E)=4.215 E(BOND)=400.524 E(ANGL)=188.892 | | E(DIHE)=871.946 E(IMPR)=34.192 E(VDW )=822.055 E(ELEC)=-18328.952 | | E(HARM)=37.627 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=10.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-15958.815 grad(E)=4.757 E(BOND)=400.189 E(ANGL)=196.454 | | E(DIHE)=871.452 E(IMPR)=35.725 E(VDW )=814.203 E(ELEC)=-18334.633 | | E(HARM)=40.464 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=9.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-16031.208 grad(E)=5.574 E(BOND)=349.193 E(ANGL)=217.885 | | E(DIHE)=869.826 E(IMPR)=43.002 E(VDW )=777.737 E(ELEC)=-18359.437 | | E(HARM)=57.066 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=8.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-16038.929 grad(E)=4.349 E(BOND)=343.142 E(ANGL)=208.471 | | E(DIHE)=870.187 E(IMPR)=41.075 E(VDW )=785.706 E(ELEC)=-18353.583 | | E(HARM)=52.663 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-16110.847 grad(E)=4.247 E(BOND)=329.224 E(ANGL)=207.776 | | E(DIHE)=868.105 E(IMPR)=45.538 E(VDW )=755.767 E(ELEC)=-18393.373 | | E(HARM)=64.942 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=8.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16111.594 grad(E)=3.843 E(BOND)=325.132 E(ANGL)=206.460 | | E(DIHE)=868.294 E(IMPR)=45.086 E(VDW )=758.351 E(ELEC)=-18389.729 | | E(HARM)=63.706 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=8.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-16181.092 grad(E)=3.013 E(BOND)=319.216 E(ANGL)=205.181 | | E(DIHE)=866.786 E(IMPR)=49.237 E(VDW )=739.570 E(ELEC)=-18449.178 | | E(HARM)=77.199 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16185.078 grad(E)=3.727 E(BOND)=329.188 E(ANGL)=208.119 | | E(DIHE)=866.337 E(IMPR)=50.681 E(VDW )=734.535 E(ELEC)=-18467.149 | | E(HARM)=81.791 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=7.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16263.687 grad(E)=3.218 E(BOND)=353.599 E(ANGL)=202.617 | | E(DIHE)=864.889 E(IMPR)=54.443 E(VDW )=721.047 E(ELEC)=-18573.164 | | E(HARM)=100.032 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=7.997 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-16265.042 grad(E)=3.657 E(BOND)=364.120 E(ANGL)=204.151 | | E(DIHE)=864.683 E(IMPR)=55.121 E(VDW )=719.438 E(ELEC)=-18589.026 | | E(HARM)=103.072 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=8.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-16318.208 grad(E)=4.334 E(BOND)=419.950 E(ANGL)=217.313 | | E(DIHE)=862.933 E(IMPR)=59.458 E(VDW )=706.161 E(ELEC)=-18729.073 | | E(HARM)=130.309 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=9.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-16324.051 grad(E)=3.176 E(BOND)=393.790 E(ANGL)=210.737 | | E(DIHE)=863.339 E(IMPR)=58.259 E(VDW )=708.666 E(ELEC)=-18695.668 | | E(HARM)=123.301 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=9.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16372.320 grad(E)=2.778 E(BOND)=400.507 E(ANGL)=212.990 | | E(DIHE)=862.472 E(IMPR)=60.182 E(VDW )=704.809 E(ELEC)=-18768.813 | | E(HARM)=142.139 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=9.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16372.724 grad(E)=3.040 E(BOND)=404.492 E(ANGL)=213.829 | | E(DIHE)=862.387 E(IMPR)=60.410 E(VDW )=704.575 E(ELEC)=-18776.175 | | E(HARM)=144.171 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=10.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16431.345 grad(E)=2.582 E(BOND)=403.955 E(ANGL)=203.442 | | E(DIHE)=862.143 E(IMPR)=59.397 E(VDW )=706.456 E(ELEC)=-18839.294 | | E(HARM)=158.928 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=10.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-16437.753 grad(E)=3.498 E(BOND)=417.480 E(ANGL)=203.030 | | E(DIHE)=862.041 E(IMPR)=59.218 E(VDW )=708.016 E(ELEC)=-18868.224 | | E(HARM)=166.393 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=10.712 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-16502.434 grad(E)=3.566 E(BOND)=415.950 E(ANGL)=211.678 | | E(DIHE)=861.344 E(IMPR)=57.506 E(VDW )=711.863 E(ELEC)=-18965.250 | | E(HARM)=189.731 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=11.360 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16502.452 grad(E)=3.507 E(BOND)=415.283 E(ANGL)=211.280 | | E(DIHE)=861.355 E(IMPR)=57.516 E(VDW )=711.764 E(ELEC)=-18963.661 | | E(HARM)=189.311 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=11.343 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-16553.079 grad(E)=3.708 E(BOND)=384.976 E(ANGL)=225.090 | | E(DIHE)=859.764 E(IMPR)=57.636 E(VDW )=717.818 E(ELEC)=-19033.213 | | E(HARM)=217.911 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=12.440 | | 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= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16555.361 grad(E)=3.044 E(BOND)=382.412 E(ANGL)=220.818 | | E(DIHE)=860.031 E(IMPR)=57.479 E(VDW )=716.470 E(ELEC)=-19021.236 | | E(HARM)=212.623 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=12.195 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-16598.994 grad(E)=2.622 E(BOND)=355.390 E(ANGL)=221.280 | | E(DIHE)=858.643 E(IMPR)=57.544 E(VDW )=721.462 E(ELEC)=-19058.662 | | E(HARM)=229.976 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=12.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16599.343 grad(E)=2.849 E(BOND)=355.662 E(ANGL)=221.844 | | E(DIHE)=858.512 E(IMPR)=57.580 E(VDW )=722.028 E(ELEC)=-19062.254 | | E(HARM)=231.750 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=12.792 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16639.755 grad(E)=2.841 E(BOND)=357.002 E(ANGL)=222.761 | | E(DIHE)=857.001 E(IMPR)=58.060 E(VDW )=729.414 E(ELEC)=-19130.964 | | E(HARM)=250.910 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=13.100 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16639.910 grad(E)=3.019 E(BOND)=358.920 E(ANGL)=223.271 | | E(DIHE)=856.905 E(IMPR)=58.108 E(VDW )=729.960 E(ELEC)=-19135.503 | | E(HARM)=252.248 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=13.128 | | 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= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-16691.380 grad(E)=2.541 E(BOND)=363.787 E(ANGL)=217.017 | | E(DIHE)=854.915 E(IMPR)=58.503 E(VDW )=737.687 E(ELEC)=-19213.191 | | E(HARM)=273.316 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=13.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-16695.205 grad(E)=3.262 E(BOND)=375.047 E(ANGL)=218.104 | | E(DIHE)=854.237 E(IMPR)=58.785 E(VDW )=740.944 E(ELEC)=-19241.081 | | E(HARM)=281.485 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=13.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-16736.781 grad(E)=3.563 E(BOND)=403.844 E(ANGL)=221.829 | | E(DIHE)=851.638 E(IMPR)=59.211 E(VDW )=748.186 E(ELEC)=-19350.387 | | E(HARM)=311.088 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=13.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-16739.504 grad(E)=2.784 E(BOND)=390.279 E(ANGL)=219.006 | | E(DIHE)=852.139 E(IMPR)=59.030 E(VDW )=746.436 E(ELEC)=-19328.592 | | E(HARM)=304.825 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=13.861 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16775.169 grad(E)=2.260 E(BOND)=405.518 E(ANGL)=225.989 | | E(DIHE)=850.738 E(IMPR)=59.176 E(VDW )=752.574 E(ELEC)=-19407.075 | | E(HARM)=321.770 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=13.777 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16775.695 grad(E)=2.537 E(BOND)=410.845 E(ANGL)=227.664 | | E(DIHE)=850.548 E(IMPR)=59.228 E(VDW )=753.522 E(ELEC)=-19417.865 | | E(HARM)=324.224 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=13.779 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17099.919 grad(E)=2.556 E(BOND)=410.845 E(ANGL)=227.664 | | E(DIHE)=850.548 E(IMPR)=59.228 E(VDW )=753.522 E(ELEC)=-19417.865 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=13.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-17108.567 grad(E)=1.935 E(BOND)=402.666 E(ANGL)=225.376 | | E(DIHE)=850.425 E(IMPR)=59.202 E(VDW )=753.458 E(ELEC)=-19415.684 | | E(HARM)=0.006 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=13.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-17118.406 grad(E)=1.901 E(BOND)=392.014 E(ANGL)=220.662 | | E(DIHE)=850.096 E(IMPR)=59.147 E(VDW )=753.325 E(ELEC)=-19409.798 | | E(HARM)=0.082 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=13.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17134.160 grad(E)=1.457 E(BOND)=380.631 E(ANGL)=217.511 | | E(DIHE)=849.790 E(IMPR)=59.291 E(VDW )=752.876 E(ELEC)=-19409.817 | | E(HARM)=0.199 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=13.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17140.691 grad(E)=2.251 E(BOND)=375.820 E(ANGL)=216.147 | | E(DIHE)=849.453 E(IMPR)=59.524 E(VDW )=752.490 E(ELEC)=-19409.850 | | E(HARM)=0.479 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=13.094 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-17166.472 grad(E)=1.878 E(BOND)=360.929 E(ANGL)=219.691 | | E(DIHE)=848.619 E(IMPR)=60.335 E(VDW )=750.360 E(ELEC)=-19423.864 | | E(HARM)=1.433 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=12.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17167.175 grad(E)=2.177 E(BOND)=360.562 E(ANGL)=221.630 | | E(DIHE)=848.472 E(IMPR)=60.533 E(VDW )=750.034 E(ELEC)=-19426.584 | | E(HARM)=1.698 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=12.576 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-17191.181 grad(E)=2.293 E(BOND)=358.624 E(ANGL)=227.611 | | E(DIHE)=847.589 E(IMPR)=61.462 E(VDW )=747.501 E(ELEC)=-19452.501 | | E(HARM)=3.684 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=12.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17191.224 grad(E)=2.196 E(BOND)=358.049 E(ANGL)=227.127 | | E(DIHE)=847.623 E(IMPR)=61.415 E(VDW )=747.586 E(ELEC)=-19451.443 | | E(HARM)=3.582 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=12.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-17218.460 grad(E)=2.071 E(BOND)=376.000 E(ANGL)=230.471 | | E(DIHE)=846.501 E(IMPR)=62.694 E(VDW )=748.563 E(ELEC)=-19503.773 | | E(HARM)=6.310 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=11.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17219.003 grad(E)=2.377 E(BOND)=381.803 E(ANGL)=231.674 | | E(DIHE)=846.323 E(IMPR)=62.939 E(VDW )=748.803 E(ELEC)=-19512.294 | | E(HARM)=6.858 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=11.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17251.143 grad(E)=2.335 E(BOND)=408.069 E(ANGL)=233.483 | | E(DIHE)=845.160 E(IMPR)=64.735 E(VDW )=755.244 E(ELEC)=-19583.277 | | E(HARM)=11.425 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=11.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17252.029 grad(E)=2.727 E(BOND)=416.822 E(ANGL)=234.811 | | E(DIHE)=844.938 E(IMPR)=65.138 E(VDW )=756.623 E(ELEC)=-19597.134 | | E(HARM)=12.503 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=11.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17289.225 grad(E)=2.326 E(BOND)=426.702 E(ANGL)=233.758 | | E(DIHE)=842.702 E(IMPR)=67.071 E(VDW )=764.602 E(ELEC)=-19658.311 | | E(HARM)=20.309 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=11.335 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.829 grad(E)=2.617 E(BOND)=431.230 E(ANGL)=234.634 | | E(DIHE)=842.385 E(IMPR)=67.394 E(VDW )=765.872 E(ELEC)=-19667.188 | | E(HARM)=21.643 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17325.166 grad(E)=2.444 E(BOND)=427.865 E(ANGL)=242.315 | | E(DIHE)=839.941 E(IMPR)=68.987 E(VDW )=775.567 E(ELEC)=-19725.786 | | E(HARM)=32.186 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=11.069 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.172 grad(E)=2.477 E(BOND)=428.178 E(ANGL)=242.506 | | E(DIHE)=839.908 E(IMPR)=69.012 E(VDW )=775.711 E(ELEC)=-19726.602 | | E(HARM)=32.351 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=11.068 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17359.517 grad(E)=2.446 E(BOND)=410.383 E(ANGL)=249.234 | | E(DIHE)=838.128 E(IMPR)=69.557 E(VDW )=787.020 E(ELEC)=-19770.943 | | E(HARM)=43.476 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=10.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17359.777 grad(E)=2.668 E(BOND)=410.916 E(ANGL)=250.378 | | E(DIHE)=837.962 E(IMPR)=69.625 E(VDW )=788.153 E(ELEC)=-19775.195 | | E(HARM)=44.651 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=10.803 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-17396.802 grad(E)=2.486 E(BOND)=381.034 E(ANGL)=249.522 | | E(DIHE)=835.655 E(IMPR)=69.383 E(VDW )=799.958 E(ELEC)=-19805.402 | | E(HARM)=59.048 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=10.690 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.996 grad(E)=2.671 E(BOND)=380.690 E(ANGL)=249.926 | | E(DIHE)=835.479 E(IMPR)=69.382 E(VDW )=800.935 E(ELEC)=-19807.794 | | E(HARM)=60.288 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=10.691 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17440.455 grad(E)=2.506 E(BOND)=367.231 E(ANGL)=250.149 | | E(DIHE)=833.413 E(IMPR)=68.169 E(VDW )=814.214 E(ELEC)=-19864.610 | | E(HARM)=78.221 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=10.786 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17441.675 grad(E)=2.958 E(BOND)=369.737 E(ANGL)=251.630 | | E(DIHE)=833.015 E(IMPR)=67.996 E(VDW )=817.044 E(ELEC)=-19876.012 | | E(HARM)=82.173 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=10.842 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17481.017 grad(E)=3.101 E(BOND)=382.823 E(ANGL)=251.435 | | E(DIHE)=831.287 E(IMPR)=66.444 E(VDW )=838.719 E(ELEC)=-19974.359 | | E(HARM)=107.647 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=11.500 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-17481.599 grad(E)=2.757 E(BOND)=377.905 E(ANGL)=250.677 | | E(DIHE)=831.468 E(IMPR)=66.568 E(VDW )=836.272 E(ELEC)=-19963.679 | | E(HARM)=104.671 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=11.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17520.813 grad(E)=2.329 E(BOND)=395.766 E(ANGL)=239.721 | | E(DIHE)=830.024 E(IMPR)=65.259 E(VDW )=853.648 E(ELEC)=-20045.190 | | E(HARM)=126.104 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=12.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17521.446 grad(E)=2.628 E(BOND)=401.781 E(ANGL)=239.073 | | E(DIHE)=829.822 E(IMPR)=65.115 E(VDW )=856.269 E(ELEC)=-20056.988 | | E(HARM)=129.420 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=12.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17553.613 grad(E)=2.784 E(BOND)=439.443 E(ANGL)=232.920 | | E(DIHE)=827.942 E(IMPR)=63.643 E(VDW )=870.935 E(ELEC)=-20156.673 | | E(HARM)=152.728 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=13.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-17553.973 grad(E)=2.511 E(BOND)=433.318 E(ANGL)=232.924 | | E(DIHE)=828.118 E(IMPR)=63.758 E(VDW )=869.471 E(ELEC)=-20147.138 | | E(HARM)=150.381 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=12.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17584.451 grad(E)=2.254 E(BOND)=453.231 E(ANGL)=228.247 | | E(DIHE)=827.261 E(IMPR)=62.672 E(VDW )=879.843 E(ELEC)=-20220.967 | | E(HARM)=169.373 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=13.511 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.484 grad(E)=2.328 E(BOND)=454.676 E(ANGL)=228.261 | | E(DIHE)=827.233 E(IMPR)=62.643 E(VDW )=880.218 E(ELEC)=-20223.510 | | E(HARM)=170.059 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=13.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17611.404 grad(E)=2.387 E(BOND)=444.621 E(ANGL)=221.250 | | E(DIHE)=826.130 E(IMPR)=62.340 E(VDW )=887.714 E(ELEC)=-20258.018 | | E(HARM)=187.032 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=14.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17611.421 grad(E)=2.447 E(BOND)=444.856 E(ANGL)=221.189 | | E(DIHE)=826.102 E(IMPR)=62.338 E(VDW )=887.921 E(ELEC)=-20258.915 | | E(HARM)=187.493 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=14.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17641.900 grad(E)=2.081 E(BOND)=417.336 E(ANGL)=222.869 | | E(DIHE)=824.578 E(IMPR)=62.580 E(VDW )=897.243 E(ELEC)=-20289.090 | | E(HARM)=204.889 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=14.816 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17642.449 grad(E)=2.357 E(BOND)=415.943 E(ANGL)=223.936 | | E(DIHE)=824.349 E(IMPR)=62.661 E(VDW )=898.774 E(ELEC)=-20293.743 | | E(HARM)=207.708 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=14.935 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-17666.054 grad(E)=2.432 E(BOND)=391.379 E(ANGL)=229.603 | | E(DIHE)=822.881 E(IMPR)=63.391 E(VDW )=910.183 E(ELEC)=-20327.423 | | E(HARM)=226.360 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=15.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-17666.854 grad(E)=2.034 E(BOND)=391.847 E(ANGL)=228.053 | | E(DIHE)=823.102 E(IMPR)=63.239 E(VDW )=908.329 E(ELEC)=-20322.248 | | E(HARM)=223.373 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=15.338 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-17687.480 grad(E)=1.945 E(BOND)=384.589 E(ANGL)=226.603 | | E(DIHE)=821.860 E(IMPR)=64.165 E(VDW )=911.146 E(ELEC)=-20346.981 | | E(HARM)=234.220 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=15.093 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17687.965 grad(E)=2.250 E(BOND)=385.628 E(ANGL)=226.855 | | E(DIHE)=821.643 E(IMPR)=64.356 E(VDW )=911.725 E(ELEC)=-20351.418 | | E(HARM)=236.247 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=15.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17713.803 grad(E)=1.777 E(BOND)=398.788 E(ANGL)=230.886 | | E(DIHE)=819.672 E(IMPR)=65.941 E(VDW )=912.038 E(ELEC)=-20406.047 | | E(HARM)=248.318 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=14.354 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81552 -37.93361 12.31077 velocity [A/ps] : 0.00710 -0.01676 0.01423 ang. mom. [amu A/ps] :-165542.93175 53392.12652 58041.95045 kin. ener. [Kcal/mol] : 0.19095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81552 -37.93361 12.31077 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16179.376 E(kin)=1782.745 temperature=99.913 | | Etotal =-17962.121 grad(E)=1.867 E(BOND)=398.788 E(ANGL)=230.886 | | E(DIHE)=819.672 E(IMPR)=65.941 E(VDW )=912.038 E(ELEC)=-20406.047 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=14.354 | | 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 573585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14564.283 E(kin)=1573.443 temperature=88.183 | | Etotal =-16137.726 grad(E)=16.220 E(BOND)=947.749 E(ANGL)=632.682 | | E(DIHE)=815.812 E(IMPR)=92.582 E(VDW )=881.064 E(ELEC)=-20090.044 | | E(HARM)=556.219 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15167.590 E(kin)=1523.763 temperature=85.398 | | Etotal =-16691.353 grad(E)=13.399 E(BOND)=752.341 E(ANGL)=513.218 | | E(DIHE)=818.063 E(IMPR)=80.020 E(VDW )=920.651 E(ELEC)=-20234.772 | | E(HARM)=436.496 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=17.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=516.105 E(kin)=181.829 temperature=10.191 | | Etotal =422.089 grad(E)=2.340 E(BOND)=102.099 E(ANGL)=89.980 | | E(DIHE)=1.115 E(IMPR)=6.897 E(VDW )=31.963 E(ELEC)=125.303 | | E(HARM)=193.971 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=1.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14815.377 E(kin)=1809.103 temperature=101.390 | | Etotal =-16624.480 grad(E)=15.326 E(BOND)=754.506 E(ANGL)=596.179 | | E(DIHE)=813.945 E(IMPR)=88.349 E(VDW )=969.774 E(ELEC)=-20378.281 | | E(HARM)=507.559 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=17.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14658.809 E(kin)=1834.215 temperature=102.798 | | Etotal =-16493.024 grad(E)=14.520 E(BOND)=798.116 E(ANGL)=570.074 | | E(DIHE)=812.625 E(IMPR)=92.424 E(VDW )=944.801 E(ELEC)=-20307.899 | | E(HARM)=574.003 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=17.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.417 E(kin)=126.131 temperature=7.069 | | Etotal =152.172 grad(E)=1.636 E(BOND)=91.024 E(ANGL)=66.373 | | E(DIHE)=1.685 E(IMPR)=2.259 E(VDW )=22.781 E(ELEC)=95.454 | | E(HARM)=39.423 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14913.200 E(kin)=1678.989 temperature=94.098 | | Etotal =-16592.188 grad(E)=13.960 E(BOND)=775.228 E(ANGL)=541.646 | | E(DIHE)=815.344 E(IMPR)=86.222 E(VDW )=932.726 E(ELEC)=-20271.335 | | E(HARM)=505.250 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=17.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=448.843 E(kin)=220.410 temperature=12.353 | | Etotal =332.403 grad(E)=2.095 E(BOND)=99.391 E(ANGL)=84.018 | | E(DIHE)=3.071 E(IMPR)=8.050 E(VDW )=30.267 E(ELEC)=117.231 | | E(HARM)=155.937 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14796.613 E(kin)=1860.212 temperature=104.254 | | Etotal =-16656.825 grad(E)=13.119 E(BOND)=735.321 E(ANGL)=504.770 | | E(DIHE)=829.841 E(IMPR)=86.103 E(VDW )=930.444 E(ELEC)=-20315.836 | | E(HARM)=547.288 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=20.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14814.612 E(kin)=1782.782 temperature=99.915 | | Etotal =-16597.393 grad(E)=14.113 E(BOND)=780.768 E(ANGL)=553.907 | | E(DIHE)=820.199 E(IMPR)=84.719 E(VDW )=955.019 E(ELEC)=-20346.756 | | E(HARM)=529.406 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=19.885 | | 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)=15.840 E(kin)=104.245 temperature=5.842 | | Etotal =100.557 grad(E)=1.344 E(BOND)=81.819 E(ANGL)=46.182 | | E(DIHE)=5.121 E(IMPR)=2.254 E(VDW )=16.719 E(ELEC)=32.507 | | E(HARM)=13.257 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=1.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14880.337 E(kin)=1713.586 temperature=96.037 | | Etotal =-16593.923 grad(E)=14.011 E(BOND)=777.075 E(ANGL)=545.733 | | E(DIHE)=816.963 E(IMPR)=85.721 E(VDW )=940.157 E(ELEC)=-20296.476 | | E(HARM)=513.302 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=18.346 | | 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 150 steps ----------------------- | E(kin)+E(total)=369.527 E(kin)=195.968 temperature=10.983 | | Etotal =277.557 grad(E)=1.880 E(BOND)=93.936 E(ANGL)=73.826 | | E(DIHE)=4.502 E(IMPR)=6.738 E(VDW )=28.537 E(ELEC)=103.819 | | E(HARM)=128.059 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=1.927 | | 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 574081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14867.656 E(kin)=1730.136 temperature=96.964 | | Etotal =-16597.791 grad(E)=14.535 E(BOND)=792.979 E(ANGL)=548.204 | | E(DIHE)=826.912 E(IMPR)=84.352 E(VDW )=926.780 E(ELEC)=-20315.886 | | E(HARM)=515.790 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=17.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14834.332 E(kin)=1795.365 temperature=100.620 | | Etotal =-16629.697 grad(E)=14.112 E(BOND)=760.376 E(ANGL)=543.961 | | E(DIHE)=830.270 E(IMPR)=84.652 E(VDW )=917.190 E(ELEC)=-20316.508 | | E(HARM)=526.464 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=18.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.207 E(kin)=71.958 temperature=4.033 | | Etotal =69.460 grad(E)=0.759 E(BOND)=66.304 E(ANGL)=28.808 | | E(DIHE)=2.180 E(IMPR)=1.287 E(VDW )=9.418 E(ELEC)=31.739 | | E(HARM)=11.584 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=0.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14868.836 E(kin)=1734.031 temperature=97.183 | | Etotal =-16602.867 grad(E)=14.036 E(BOND)=772.900 E(ANGL)=545.290 | | E(DIHE)=820.289 E(IMPR)=85.454 E(VDW )=934.415 E(ELEC)=-20301.484 | | E(HARM)=516.592 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=18.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=320.798 E(kin)=177.062 temperature=9.923 | | Etotal =243.360 grad(E)=1.672 E(BOND)=88.144 E(ANGL)=65.542 | | E(DIHE)=7.042 E(IMPR)=5.889 E(VDW )=27.053 E(ELEC)=91.711 | | E(HARM)=111.200 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=1.710 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81513 -37.93277 12.30711 velocity [A/ps] : -0.01271 0.01300 0.00503 ang. mom. [amu A/ps] : 223846.69018 57379.54433 -91222.31380 kin. ener. [Kcal/mol] : 0.12728 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81513 -37.93277 12.30711 velocity [A/ps] : 0.01916 0.00485 -0.01920 ang. mom. [amu A/ps] : 215246.37693 -27433.33782 -66453.83031 kin. ener. [Kcal/mol] : 0.27160 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81513 -37.93277 12.30711 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13525.186 E(kin)=3588.395 temperature=201.110 | | Etotal =-17113.581 grad(E)=14.241 E(BOND)=792.979 E(ANGL)=548.204 | | E(DIHE)=826.912 E(IMPR)=84.352 E(VDW )=926.780 E(ELEC)=-20315.886 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=17.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11158.941 E(kin)=3362.251 temperature=188.435 | | Etotal =-14521.193 grad(E)=23.369 E(BOND)=1501.673 E(ANGL)=1066.830 | | E(DIHE)=826.855 E(IMPR)=102.188 E(VDW )=861.012 E(ELEC)=-19955.930 | | E(HARM)=1045.410 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=24.531 | | 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)=-12084.139 E(kin)=3182.137 temperature=178.341 | | Etotal =-15266.275 grad(E)=21.216 E(BOND)=1258.019 E(ANGL)=899.326 | | E(DIHE)=826.984 E(IMPR)=92.447 E(VDW )=939.619 E(ELEC)=-20135.327 | | E(HARM)=822.963 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=22.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=768.214 E(kin)=224.962 temperature=12.608 | | Etotal =640.264 grad(E)=1.894 E(BOND)=125.088 E(ANGL)=112.329 | | E(DIHE)=1.539 E(IMPR)=7.158 E(VDW )=42.022 E(ELEC)=137.500 | | E(HARM)=358.195 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=2.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11299.935 E(kin)=3575.154 temperature=200.367 | | Etotal =-14875.088 grad(E)=23.572 E(BOND)=1360.323 E(ANGL)=1061.199 | | E(DIHE)=816.175 E(IMPR)=99.830 E(VDW )=1045.573 E(ELEC)=-20200.081 | | E(HARM)=914.333 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=21.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11185.994 E(kin)=3599.441 temperature=201.729 | | Etotal =-14785.435 grad(E)=22.753 E(BOND)=1383.883 E(ANGL)=989.684 | | E(DIHE)=818.484 E(IMPR)=98.803 E(VDW )=950.851 E(ELEC)=-20050.575 | | E(HARM)=989.696 E(CDIH)=8.034 E(NCS )=0.000 E(NOE )=25.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.313 E(kin)=128.456 temperature=7.199 | | Etotal =141.764 grad(E)=1.188 E(BOND)=97.377 E(ANGL)=76.899 | | E(DIHE)=4.603 E(IMPR)=3.062 E(VDW )=52.334 E(ELEC)=84.615 | | E(HARM)=37.788 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11635.067 E(kin)=3390.789 temperature=190.035 | | Etotal =-15025.855 grad(E)=21.985 E(BOND)=1320.951 E(ANGL)=944.505 | | E(DIHE)=822.734 E(IMPR)=95.625 E(VDW )=945.235 E(ELEC)=-20092.951 | | E(HARM)=906.329 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=24.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=705.807 E(kin)=277.651 temperature=15.561 | | Etotal =522.321 grad(E)=1.758 E(BOND)=128.550 E(ANGL)=106.333 | | E(DIHE)=5.462 E(IMPR)=6.357 E(VDW )=47.790 E(ELEC)=121.773 | | E(HARM)=267.985 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11247.712 E(kin)=3569.311 temperature=200.040 | | Etotal =-14817.023 grad(E)=22.529 E(BOND)=1343.352 E(ANGL)=976.038 | | E(DIHE)=823.199 E(IMPR)=104.657 E(VDW )=914.909 E(ELEC)=-19996.553 | | E(HARM)=981.447 E(CDIH)=13.387 E(NCS )=0.000 E(NOE )=22.541 | | 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)=-11292.881 E(kin)=3558.725 temperature=199.447 | | Etotal =-14851.606 grad(E)=22.557 E(BOND)=1362.517 E(ANGL)=978.309 | | E(DIHE)=815.234 E(IMPR)=97.685 E(VDW )=968.387 E(ELEC)=-20050.153 | | E(HARM)=945.828 E(CDIH)=7.371 E(NCS )=0.000 E(NOE )=23.216 | | 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)=20.668 E(kin)=102.341 temperature=5.736 | | Etotal =102.829 grad(E)=0.953 E(BOND)=82.806 E(ANGL)=54.540 | | E(DIHE)=4.699 E(IMPR)=3.786 E(VDW )=49.516 E(ELEC)=64.275 | | E(HARM)=25.054 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=1.984 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11521.005 E(kin)=3446.767 temperature=193.172 | | Etotal =-14967.772 grad(E)=22.175 E(BOND)=1334.806 E(ANGL)=955.773 | | E(DIHE)=820.234 E(IMPR)=96.311 E(VDW )=952.952 E(ELEC)=-20078.685 | | E(HARM)=919.495 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=23.966 | | 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)=598.558 E(kin)=247.289 temperature=13.859 | | Etotal =438.351 grad(E)=1.561 E(BOND)=116.988 E(ANGL)=93.719 | | E(DIHE)=6.305 E(IMPR)=5.715 E(VDW )=49.588 E(ELEC)=108.028 | | E(HARM)=220.075 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11285.896 E(kin)=3670.305 temperature=205.700 | | Etotal =-14956.201 grad(E)=21.577 E(BOND)=1301.583 E(ANGL)=924.720 | | E(DIHE)=828.988 E(IMPR)=92.023 E(VDW )=1026.322 E(ELEC)=-20082.717 | | E(HARM)=915.867 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=24.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11253.688 E(kin)=3577.610 temperature=200.505 | | Etotal =-14831.299 grad(E)=22.599 E(BOND)=1355.779 E(ANGL)=978.909 | | E(DIHE)=825.068 E(IMPR)=99.714 E(VDW )=957.412 E(ELEC)=-20032.619 | | E(HARM)=951.713 E(CDIH)=8.770 E(NCS )=0.000 E(NOE )=23.956 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.642 E(kin)=72.010 temperature=4.036 | | Etotal =71.469 grad(E)=0.620 E(BOND)=71.572 E(ANGL)=40.699 | | E(DIHE)=4.396 E(IMPR)=2.997 E(VDW )=38.977 E(ELEC)=60.764 | | E(HARM)=14.610 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=1.844 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11454.176 E(kin)=3479.478 temperature=195.005 | | Etotal =-14933.654 grad(E)=22.281 E(BOND)=1340.049 E(ANGL)=961.557 | | E(DIHE)=821.443 E(IMPR)=97.162 E(VDW )=954.067 E(ELEC)=-20067.169 | | E(HARM)=927.550 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=23.963 | | 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 200 steps ----------------------- | E(kin)+E(total)=531.165 E(kin)=224.433 temperature=12.578 | | Etotal =385.853 grad(E)=1.399 E(BOND)=107.832 E(ANGL)=84.273 | | E(DIHE)=6.247 E(IMPR)=5.377 E(VDW )=47.199 E(ELEC)=100.366 | | E(HARM)=191.240 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81498 -37.93490 12.30877 velocity [A/ps] : 0.02120 -0.01687 -0.02257 ang. mom. [amu A/ps] : 66643.52164 94617.58575 90011.08001 kin. ener. [Kcal/mol] : 0.44464 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81498 -37.93490 12.30877 velocity [A/ps] : 0.00078 0.02193 0.01576 ang. mom. [amu A/ps] : 146068.88191-173219.59572 23564.84768 kin. ener. [Kcal/mol] : 0.26099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81498 -37.93490 12.30877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10552.425 E(kin)=5319.644 temperature=298.136 | | Etotal =-15872.068 grad(E)=21.140 E(BOND)=1301.583 E(ANGL)=924.720 | | E(DIHE)=828.988 E(IMPR)=92.023 E(VDW )=1026.322 E(ELEC)=-20082.717 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=24.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7607.722 E(kin)=5069.632 temperature=284.125 | | Etotal =-12677.354 grad(E)=29.357 E(BOND)=2149.821 E(ANGL)=1450.055 | | E(DIHE)=836.188 E(IMPR)=124.328 E(VDW )=869.695 E(ELEC)=-19664.888 | | E(HARM)=1510.072 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=34.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8782.101 E(kin)=4869.492 temperature=272.908 | | Etotal =-13651.593 grad(E)=27.066 E(BOND)=1842.004 E(ANGL)=1278.978 | | E(DIHE)=829.447 E(IMPR)=109.187 E(VDW )=1000.959 E(ELEC)=-19912.448 | | E(HARM)=1159.264 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=30.207 | | 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 50 steps ----------------------- | E(kin)+E(total)=964.227 E(kin)=263.825 temperature=14.786 | | Etotal =817.817 grad(E)=1.733 E(BOND)=163.575 E(ANGL)=124.177 | | E(DIHE)=2.706 E(IMPR)=7.581 E(VDW )=91.746 E(ELEC)=180.212 | | E(HARM)=502.902 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=2.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7662.502 E(kin)=5453.131 temperature=305.618 | | Etotal =-13115.633 grad(E)=29.295 E(BOND)=2020.670 E(ANGL)=1423.637 | | E(DIHE)=833.945 E(IMPR)=110.894 E(VDW )=1073.635 E(ELEC)=-19936.321 | | E(HARM)=1312.811 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=33.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7586.489 E(kin)=5373.650 temperature=301.163 | | Etotal =-12960.140 grad(E)=28.707 E(BOND)=2012.847 E(ANGL)=1399.049 | | E(DIHE)=832.439 E(IMPR)=118.000 E(VDW )=984.345 E(ELEC)=-19740.574 | | E(HARM)=1393.237 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=29.434 | | 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)=27.692 E(kin)=127.768 temperature=7.161 | | Etotal =131.653 grad(E)=0.889 E(BOND)=102.839 E(ANGL)=83.127 | | E(DIHE)=3.286 E(IMPR)=4.835 E(VDW )=56.013 E(ELEC)=76.201 | | E(HARM)=41.155 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8184.295 E(kin)=5121.571 temperature=287.036 | | Etotal =-13305.867 grad(E)=27.887 E(BOND)=1927.426 E(ANGL)=1339.013 | | E(DIHE)=830.943 E(IMPR)=113.594 E(VDW )=992.652 E(ELEC)=-19826.511 | | E(HARM)=1276.251 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=29.820 | | 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)=906.985 E(kin)=326.356 temperature=18.290 | | Etotal =680.151 grad(E)=1.603 E(BOND)=161.131 E(ANGL)=121.529 | | E(DIHE)=3.361 E(IMPR)=7.736 E(VDW )=76.462 E(ELEC)=162.870 | | E(HARM)=375.484 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7640.607 E(kin)=5234.772 temperature=293.380 | | Etotal =-12875.380 grad(E)=28.573 E(BOND)=2029.545 E(ANGL)=1409.883 | | E(DIHE)=838.049 E(IMPR)=119.905 E(VDW )=954.858 E(ELEC)=-19668.066 | | E(HARM)=1397.347 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=32.418 | | 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)=-7709.477 E(kin)=5342.003 temperature=299.389 | | Etotal =-13051.480 grad(E)=28.495 E(BOND)=1987.836 E(ANGL)=1372.795 | | E(DIHE)=831.783 E(IMPR)=114.960 E(VDW )=1009.705 E(ELEC)=-19742.422 | | E(HARM)=1331.209 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=32.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.867 E(kin)=118.365 temperature=6.634 | | Etotal =123.814 grad(E)=0.893 E(BOND)=88.551 E(ANGL)=70.176 | | E(DIHE)=2.132 E(IMPR)=4.257 E(VDW )=29.872 E(ELEC)=65.471 | | E(HARM)=29.035 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=1.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8026.023 E(kin)=5195.048 temperature=291.154 | | Etotal =-13221.071 grad(E)=28.090 E(BOND)=1947.562 E(ANGL)=1350.274 | | E(DIHE)=831.223 E(IMPR)=114.049 E(VDW )=998.336 E(ELEC)=-19798.481 | | E(HARM)=1294.570 E(CDIH)=10.780 E(NCS )=0.000 E(NOE )=30.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=773.805 E(kin)=294.063 temperature=16.481 | | Etotal =572.620 grad(E)=1.436 E(BOND)=143.991 E(ANGL)=108.358 | | E(DIHE)=3.034 E(IMPR)=6.808 E(VDW )=65.266 E(ELEC)=143.821 | | E(HARM)=308.130 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7749.521 E(kin)=5494.454 temperature=307.934 | | Etotal =-13243.976 grad(E)=27.354 E(BOND)=1857.969 E(ANGL)=1297.641 | | E(DIHE)=843.230 E(IMPR)=116.635 E(VDW )=975.693 E(ELEC)=-19669.499 | | E(HARM)=1297.587 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=24.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7646.712 E(kin)=5376.941 temperature=301.348 | | Etotal =-13023.653 grad(E)=28.557 E(BOND)=1984.418 E(ANGL)=1374.556 | | E(DIHE)=842.911 E(IMPR)=117.289 E(VDW )=958.259 E(ELEC)=-19684.972 | | E(HARM)=1341.896 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=29.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.001 E(kin)=84.269 temperature=4.723 | | Etotal =106.100 grad(E)=0.571 E(BOND)=91.206 E(ANGL)=53.924 | | E(DIHE)=1.848 E(IMPR)=2.033 E(VDW )=16.664 E(ELEC)=69.004 | | E(HARM)=40.324 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=2.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7931.195 E(kin)=5240.522 temperature=293.702 | | Etotal =-13171.717 grad(E)=28.206 E(BOND)=1956.776 E(ANGL)=1356.344 | | E(DIHE)=834.145 E(IMPR)=114.859 E(VDW )=988.317 E(ELEC)=-19770.104 | | E(HARM)=1306.401 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=30.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=690.517 E(kin)=269.877 temperature=15.125 | | Etotal =506.006 grad(E)=1.292 E(BOND)=133.733 E(ANGL)=98.202 | | E(DIHE)=5.777 E(IMPR)=6.145 E(VDW )=59.710 E(ELEC)=138.274 | | E(HARM)=268.393 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=3.295 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81288 -37.93690 12.30604 velocity [A/ps] : 0.03668 -0.03187 -0.03507 ang. mom. [amu A/ps] : 106599.98052 58694.59756 166452.18926 kin. ener. [Kcal/mol] : 1.28467 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81288 -37.93690 12.30604 velocity [A/ps] : 0.01229 -0.01400 0.00794 ang. mom. [amu A/ps] : -91200.93217 141307.15585 49435.55549 kin. ener. [Kcal/mol] : 0.14665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81288 -37.93690 12.30604 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7453.562 E(kin)=7088.001 temperature=397.243 | | Etotal =-14541.562 grad(E)=26.860 E(BOND)=1857.969 E(ANGL)=1297.641 | | E(DIHE)=843.230 E(IMPR)=116.635 E(VDW )=975.693 E(ELEC)=-19669.499 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=24.514 | | 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 575189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3999.538 E(kin)=6954.626 temperature=389.768 | | Etotal =-10954.164 grad(E)=33.762 E(BOND)=2640.828 E(ANGL)=1822.497 | | E(DIHE)=844.237 E(IMPR)=135.247 E(VDW )=771.783 E(ELEC)=-19091.237 | | E(HARM)=1875.497 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=39.428 | | 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)=-5410.350 E(kin)=6571.124 temperature=368.275 | | Etotal =-11981.474 grad(E)=31.904 E(BOND)=2399.544 E(ANGL)=1651.158 | | E(DIHE)=842.020 E(IMPR)=123.177 E(VDW )=967.168 E(ELEC)=-19469.393 | | E(HARM)=1455.649 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=36.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1143.249 E(kin)=290.902 temperature=16.303 | | Etotal =981.594 grad(E)=1.547 E(BOND)=184.271 E(ANGL)=123.362 | | E(DIHE)=2.363 E(IMPR)=8.764 E(VDW )=112.143 E(ELEC)=233.694 | | E(HARM)=629.393 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3910.644 E(kin)=7100.038 temperature=397.918 | | Etotal =-11010.682 grad(E)=34.820 E(BOND)=2759.342 E(ANGL)=1859.830 | | E(DIHE)=827.730 E(IMPR)=124.516 E(VDW )=1023.990 E(ELEC)=-19393.031 | | E(HARM)=1733.787 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=39.739 | | 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)=-3923.688 E(kin)=7128.912 temperature=399.536 | | Etotal =-11052.600 grad(E)=33.746 E(BOND)=2641.905 E(ANGL)=1800.533 | | E(DIHE)=830.480 E(IMPR)=130.668 E(VDW )=920.768 E(ELEC)=-19181.160 | | E(HARM)=1750.345 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=38.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.587 E(kin)=118.854 temperature=6.661 | | Etotal =119.231 grad(E)=0.833 E(BOND)=108.905 E(ANGL)=79.536 | | E(DIHE)=4.318 E(IMPR)=3.509 E(VDW )=73.789 E(ELEC)=92.761 | | E(HARM)=25.678 E(CDIH)=4.188 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4667.019 E(kin)=6850.018 temperature=383.905 | | Etotal =-11517.037 grad(E)=32.825 E(BOND)=2520.725 E(ANGL)=1725.846 | | E(DIHE)=836.250 E(IMPR)=126.923 E(VDW )=943.968 E(ELEC)=-19325.277 | | E(HARM)=1602.997 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=37.647 | | 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 100 steps ----------------------- | E(kin)+E(total)=1098.460 E(kin)=356.591 temperature=19.985 | | Etotal =839.389 grad(E)=1.546 E(BOND)=193.888 E(ANGL)=127.868 | | E(DIHE)=6.739 E(IMPR)=7.654 E(VDW )=97.718 E(ELEC)=228.863 | | E(HARM)=469.157 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4065.813 E(kin)=7093.123 temperature=397.530 | | Etotal =-11158.937 grad(E)=33.560 E(BOND)=2609.509 E(ANGL)=1768.697 | | E(DIHE)=843.583 E(IMPR)=134.492 E(VDW )=908.319 E(ELEC)=-19129.052 | | E(HARM)=1658.858 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=34.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4019.647 E(kin)=7160.462 temperature=401.304 | | Etotal =-11180.109 grad(E)=33.605 E(BOND)=2623.985 E(ANGL)=1776.845 | | E(DIHE)=834.770 E(IMPR)=126.890 E(VDW )=989.436 E(ELEC)=-19250.589 | | E(HARM)=1668.656 E(CDIH)=12.188 E(NCS )=0.000 E(NOE )=37.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.436 E(kin)=107.089 temperature=6.002 | | Etotal =107.055 grad(E)=0.710 E(BOND)=90.000 E(ANGL)=72.347 | | E(DIHE)=4.785 E(IMPR)=5.554 E(VDW )=44.239 E(ELEC)=76.125 | | E(HARM)=27.433 E(CDIH)=3.206 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 150 steps ----------------------------- | E(kin)+E(total)=-4451.228 E(kin)=6953.499 temperature=389.705 | | Etotal =-11404.728 grad(E)=33.085 E(BOND)=2555.145 E(ANGL)=1742.846 | | E(DIHE)=835.757 E(IMPR)=126.912 E(VDW )=959.124 E(ELEC)=-19300.381 | | E(HARM)=1624.884 E(CDIH)=13.319 E(NCS )=0.000 E(NOE )=37.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=947.766 E(kin)=331.679 temperature=18.589 | | Etotal =706.231 grad(E)=1.377 E(BOND)=173.584 E(ANGL)=114.991 | | E(DIHE)=6.196 E(IMPR)=7.024 E(VDW )=86.473 E(ELEC)=195.167 | | E(HARM)=384.640 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=5.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4033.009 E(kin)=7338.676 temperature=411.292 | | Etotal =-11371.686 grad(E)=32.649 E(BOND)=2513.770 E(ANGL)=1640.773 | | E(DIHE)=846.867 E(IMPR)=130.198 E(VDW )=1024.650 E(ELEC)=-19206.203 | | E(HARM)=1638.232 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=26.608 | | 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)=-3996.874 E(kin)=7137.113 temperature=399.995 | | Etotal =-11133.987 grad(E)=33.677 E(BOND)=2603.312 E(ANGL)=1773.987 | | E(DIHE)=847.687 E(IMPR)=128.876 E(VDW )=939.209 E(ELEC)=-19213.786 | | E(HARM)=1738.706 E(CDIH)=14.115 E(NCS )=0.000 E(NOE )=33.906 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.274 E(kin)=92.145 temperature=5.164 | | Etotal =98.638 grad(E)=0.599 E(BOND)=96.231 E(ANGL)=62.476 | | E(DIHE)=2.430 E(IMPR)=2.886 E(VDW )=44.731 E(ELEC)=81.921 | | E(HARM)=46.836 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=2.144 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4337.640 E(kin)=6999.403 temperature=392.278 | | Etotal =-11337.043 grad(E)=33.233 E(BOND)=2567.187 E(ANGL)=1750.631 | | E(DIHE)=838.739 E(IMPR)=127.403 E(VDW )=954.145 E(ELEC)=-19278.732 | | E(HARM)=1653.339 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=36.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=844.316 E(kin)=301.583 temperature=16.902 | | Etotal =624.698 grad(E)=1.256 E(BOND)=159.212 E(ANGL)=105.237 | | E(DIHE)=7.547 E(IMPR)=6.310 E(VDW )=78.631 E(ELEC)=177.908 | | E(HARM)=337.548 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81451 -37.93526 12.30487 velocity [A/ps] : 0.01146 -0.01214 -0.01832 ang. mom. [amu A/ps] : 111992.63090 237361.52688-100074.35113 kin. ener. [Kcal/mol] : 0.21980 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81451 -37.93526 12.30487 velocity [A/ps] : -0.05603 -0.03588 0.02883 ang. mom. [amu A/ps] :-256106.06920 307665.23700 214953.53332 kin. ener. [Kcal/mol] : 1.88056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81451 -37.93526 12.30487 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4061.058 E(kin)=8948.860 temperature=501.534 | | Etotal =-13009.918 grad(E)=32.189 E(BOND)=2513.770 E(ANGL)=1640.773 | | E(DIHE)=846.867 E(IMPR)=130.198 E(VDW )=1024.650 E(ELEC)=-19206.203 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=26.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-110.756 E(kin)=8625.662 temperature=483.420 | | Etotal =-8736.418 grad(E)=38.567 E(BOND)=3385.651 E(ANGL)=2282.405 | | E(DIHE)=834.611 E(IMPR)=151.880 E(VDW )=797.782 E(ELEC)=-18666.062 | | E(HARM)=2408.141 E(CDIH)=19.914 E(NCS )=0.000 E(NOE )=49.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1847.880 E(kin)=8268.661 temperature=463.412 | | Etotal =-10116.540 grad(E)=36.244 E(BOND)=3003.142 E(ANGL)=2113.189 | | E(DIHE)=841.665 E(IMPR)=140.070 E(VDW )=965.525 E(ELEC)=-19013.652 | | E(HARM)=1774.505 E(CDIH)=16.594 E(NCS )=0.000 E(NOE )=42.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1339.949 E(kin)=302.760 temperature=16.968 | | Etotal =1217.004 grad(E)=1.561 E(BOND)=204.228 E(ANGL)=161.529 | | E(DIHE)=6.347 E(IMPR)=6.410 E(VDW )=121.539 E(ELEC)=233.502 | | E(HARM)=809.519 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=6.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-177.706 E(kin)=8898.401 temperature=498.706 | | Etotal =-9076.106 grad(E)=38.182 E(BOND)=3279.778 E(ANGL)=2347.037 | | E(DIHE)=830.194 E(IMPR)=141.904 E(VDW )=980.328 E(ELEC)=-18893.050 | | E(HARM)=2166.700 E(CDIH)=17.525 E(NCS )=0.000 E(NOE )=53.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-126.642 E(kin)=8939.084 temperature=500.986 | | Etotal =-9065.726 grad(E)=37.986 E(BOND)=3277.065 E(ANGL)=2236.378 | | E(DIHE)=829.571 E(IMPR)=145.506 E(VDW )=869.921 E(ELEC)=-18668.484 | | E(HARM)=2182.168 E(CDIH)=16.602 E(NCS )=0.000 E(NOE )=45.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.640 E(kin)=95.834 temperature=5.371 | | Etotal =116.014 grad(E)=0.524 E(BOND)=104.358 E(ANGL)=67.924 | | E(DIHE)=3.685 E(IMPR)=5.025 E(VDW )=65.569 E(ELEC)=108.901 | | E(HARM)=90.162 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-987.261 E(kin)=8603.872 temperature=482.199 | | Etotal =-9591.133 grad(E)=37.115 E(BOND)=3140.103 E(ANGL)=2174.783 | | E(DIHE)=835.618 E(IMPR)=142.788 E(VDW )=917.723 E(ELEC)=-18841.068 | | E(HARM)=1978.337 E(CDIH)=16.598 E(NCS )=0.000 E(NOE )=43.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1281.058 E(kin)=403.473 temperature=22.612 | | Etotal =1011.598 grad(E)=1.454 E(BOND)=212.269 E(ANGL)=138.371 | | E(DIHE)=7.968 E(IMPR)=6.368 E(VDW )=108.722 E(ELEC)=250.951 | | E(HARM)=610.960 E(CDIH)=4.126 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 | ------------------------------------------------------------------------------- NBONDS: found 576412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-364.577 E(kin)=8892.918 temperature=498.398 | | Etotal =-9257.496 grad(E)=37.655 E(BOND)=3136.337 E(ANGL)=2240.152 | | E(DIHE)=841.103 E(IMPR)=152.304 E(VDW )=983.880 E(ELEC)=-18695.135 | | E(HARM)=2017.082 E(CDIH)=26.914 E(NCS )=0.000 E(NOE )=39.869 | | 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)=-328.845 E(kin)=8951.614 temperature=501.688 | | Etotal =-9280.458 grad(E)=37.702 E(BOND)=3222.787 E(ANGL)=2232.151 | | E(DIHE)=831.770 E(IMPR)=142.464 E(VDW )=1016.701 E(ELEC)=-18869.595 | | E(HARM)=2083.784 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=43.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.033 E(kin)=69.151 temperature=3.876 | | Etotal =69.528 grad(E)=0.359 E(BOND)=77.339 E(ANGL)=53.458 | | E(DIHE)=5.130 E(IMPR)=10.305 E(VDW )=26.709 E(ELEC)=83.590 | | E(HARM)=57.964 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-767.789 E(kin)=8719.786 temperature=488.695 | | Etotal =-9487.575 grad(E)=37.310 E(BOND)=3167.665 E(ANGL)=2193.906 | | E(DIHE)=834.336 E(IMPR)=142.680 E(VDW )=950.716 E(ELEC)=-18850.577 | | E(HARM)=2013.486 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=43.660 | | 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)=1091.745 E(kin)=370.126 temperature=20.743 | | Etotal =839.810 grad(E)=1.236 E(BOND)=183.171 E(ANGL)=120.201 | | E(DIHE)=7.375 E(IMPR)=7.903 E(VDW )=101.465 E(ELEC)=210.937 | | E(HARM)=502.433 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=5.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-407.012 E(kin)=9001.108 temperature=504.462 | | Etotal =-9408.120 grad(E)=37.072 E(BOND)=3124.147 E(ANGL)=2217.431 | | E(DIHE)=845.309 E(IMPR)=148.769 E(VDW )=873.545 E(ELEC)=-18711.949 | | E(HARM)=2038.967 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=38.119 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-343.653 E(kin)=8931.145 temperature=500.541 | | Etotal =-9274.798 grad(E)=37.617 E(BOND)=3196.715 E(ANGL)=2248.673 | | E(DIHE)=839.773 E(IMPR)=146.720 E(VDW )=918.038 E(ELEC)=-18779.527 | | E(HARM)=2091.109 E(CDIH)=18.758 E(NCS )=0.000 E(NOE )=44.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.409 E(kin)=53.097 temperature=2.976 | | Etotal =64.518 grad(E)=0.275 E(BOND)=96.470 E(ANGL)=56.139 | | E(DIHE)=6.486 E(IMPR)=5.574 E(VDW )=51.813 E(ELEC)=77.892 | | E(HARM)=45.277 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-661.755 E(kin)=8772.626 temperature=491.657 | | Etotal =-9434.381 grad(E)=37.387 E(BOND)=3174.927 E(ANGL)=2207.598 | | E(DIHE)=835.695 E(IMPR)=143.690 E(VDW )=942.546 E(ELEC)=-18832.815 | | E(HARM)=2032.892 E(CDIH)=17.105 E(NCS )=0.000 E(NOE )=43.981 | | 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 200 steps ----------------------- | E(kin)+E(total)=963.263 E(kin)=334.404 temperature=18.741 | | Etotal =733.819 grad(E)=1.088 E(BOND)=166.279 E(ANGL)=110.392 | | E(DIHE)=7.540 E(IMPR)=7.594 E(VDW )=92.697 E(ELEC)=189.299 | | E(HARM)=437.003 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=5.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.04301 -0.01823 -0.01205 ang. mom. [amu A/ps] : -93898.24439 -81803.73489 37963.11379 kin. ener. [Kcal/mol] : 0.83231 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.02838 -0.00195 0.01371 ang. mom. [amu A/ps] : 232589.30484 -54387.45135 -36759.27330 kin. ener. [Kcal/mol] : 0.35669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 575425 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)=-808.464 E(kin)=8948.004 temperature=501.486 | | Etotal =-9756.468 grad(E)=36.656 E(BOND)=3124.147 E(ANGL)=2217.431 | | E(DIHE)=2535.928 E(IMPR)=148.769 E(VDW )=873.545 E(ELEC)=-18711.949 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=38.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-783.711 E(kin)=8942.301 temperature=501.166 | | Etotal =-9726.012 grad(E)=36.792 E(BOND)=2954.927 E(ANGL)=2406.003 | | E(DIHE)=2161.474 E(IMPR)=162.266 E(VDW )=737.993 E(ELEC)=-18223.815 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=62.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-742.913 E(kin)=8918.749 temperature=499.846 | | Etotal =-9661.661 grad(E)=36.598 E(BOND)=3023.773 E(ANGL)=2368.957 | | E(DIHE)=2322.576 E(IMPR)=160.497 E(VDW )=903.967 E(ELEC)=-18511.210 | | E(HARM)=0.000 E(CDIH)=20.434 E(NCS )=0.000 E(NOE )=49.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.829 E(kin)=106.478 temperature=5.968 | | Etotal =112.392 grad(E)=0.373 E(BOND)=77.355 E(ANGL)=57.764 | | E(DIHE)=96.320 E(IMPR)=5.987 E(VDW )=96.770 E(ELEC)=157.045 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1185.525 E(kin)=8824.014 temperature=494.537 | | Etotal =-10009.539 grad(E)=37.087 E(BOND)=3000.634 E(ANGL)=2500.291 | | E(DIHE)=2054.249 E(IMPR)=179.074 E(VDW )=593.844 E(ELEC)=-18426.983 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=67.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1006.110 E(kin)=8970.401 temperature=502.741 | | Etotal =-9976.511 grad(E)=36.419 E(BOND)=2968.996 E(ANGL)=2421.408 | | E(DIHE)=2087.923 E(IMPR)=166.806 E(VDW )=603.490 E(ELEC)=-18306.110 | | E(HARM)=0.000 E(CDIH)=20.266 E(NCS )=0.000 E(NOE )=60.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.270 E(kin)=89.816 temperature=5.034 | | Etotal =139.865 grad(E)=0.360 E(BOND)=88.783 E(ANGL)=47.470 | | E(DIHE)=30.901 E(IMPR)=8.917 E(VDW )=70.571 E(ELEC)=60.169 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=12.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-874.511 E(kin)=8944.575 temperature=501.294 | | Etotal =-9819.086 grad(E)=36.508 E(BOND)=2996.385 E(ANGL)=2395.183 | | E(DIHE)=2205.250 E(IMPR)=163.652 E(VDW )=753.728 E(ELEC)=-18408.660 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=55.027 | | 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 100 steps ----------------------- | E(kin)+E(total)=163.603 E(kin)=101.830 temperature=5.707 | | Etotal =202.187 grad(E)=0.377 E(BOND)=87.654 E(ANGL)=59.015 | | E(DIHE)=137.411 E(IMPR)=8.224 E(VDW )=172.464 E(ELEC)=157.029 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=11.414 | | 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 582529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1455.994 E(kin)=9039.433 temperature=506.610 | | Etotal =-10495.427 grad(E)=36.076 E(BOND)=2834.782 E(ANGL)=2440.139 | | E(DIHE)=1973.692 E(IMPR)=182.393 E(VDW )=657.004 E(ELEC)=-18678.415 | | E(HARM)=0.000 E(CDIH)=22.303 E(NCS )=0.000 E(NOE )=72.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1324.790 E(kin)=8958.849 temperature=502.094 | | Etotal =-10283.639 grad(E)=36.143 E(BOND)=2922.534 E(ANGL)=2451.990 | | E(DIHE)=2013.784 E(IMPR)=188.400 E(VDW )=565.598 E(ELEC)=-18522.049 | | E(HARM)=0.000 E(CDIH)=19.748 E(NCS )=0.000 E(NOE )=76.356 | | 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)=70.412 E(kin)=88.284 temperature=4.948 | | Etotal =111.399 grad(E)=0.404 E(BOND)=79.237 E(ANGL)=36.282 | | E(DIHE)=34.264 E(IMPR)=7.730 E(VDW )=41.733 E(ELEC)=72.186 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=6.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1024.604 E(kin)=8949.333 temperature=501.560 | | Etotal =-9973.937 grad(E)=36.387 E(BOND)=2971.768 E(ANGL)=2414.118 | | E(DIHE)=2141.428 E(IMPR)=171.901 E(VDW )=691.018 E(ELEC)=-18446.457 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=62.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.072 E(kin)=97.755 temperature=5.479 | | Etotal =281.686 grad(E)=0.423 E(BOND)=91.799 E(ANGL)=58.973 | | E(DIHE)=145.347 E(IMPR)=14.182 E(VDW )=168.152 E(ELEC)=145.027 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=14.200 | | 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 588839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1654.774 E(kin)=8973.491 temperature=502.914 | | Etotal =-10628.265 grad(E)=35.558 E(BOND)=2922.919 E(ANGL)=2337.662 | | E(DIHE)=1901.407 E(IMPR)=209.598 E(VDW )=710.313 E(ELEC)=-18805.621 | | E(HARM)=0.000 E(CDIH)=27.715 E(NCS )=0.000 E(NOE )=67.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1602.016 E(kin)=8943.500 temperature=501.233 | | Etotal =-10545.516 grad(E)=35.792 E(BOND)=2885.927 E(ANGL)=2432.160 | | E(DIHE)=1944.009 E(IMPR)=197.425 E(VDW )=677.522 E(ELEC)=-18764.570 | | E(HARM)=0.000 E(CDIH)=19.213 E(NCS )=0.000 E(NOE )=62.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.630 E(kin)=70.240 temperature=3.937 | | Etotal =78.327 grad(E)=0.273 E(BOND)=71.799 E(ANGL)=44.182 | | E(DIHE)=25.263 E(IMPR)=7.097 E(VDW )=61.578 E(ELEC)=76.718 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1168.957 E(kin)=8947.875 temperature=501.478 | | Etotal =-10116.832 grad(E)=36.238 E(BOND)=2950.308 E(ANGL)=2418.629 | | E(DIHE)=2092.073 E(IMPR)=178.282 E(VDW )=687.644 E(ELEC)=-18525.985 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=62.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=334.259 E(kin)=91.689 temperature=5.139 | | Etotal =349.716 grad(E)=0.468 E(BOND)=94.819 E(ANGL)=56.191 | | E(DIHE)=152.681 E(IMPR)=16.899 E(VDW )=148.957 E(ELEC)=190.316 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=12.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1798.216 E(kin)=9073.299 temperature=508.508 | | Etotal =-10871.515 grad(E)=35.076 E(BOND)=2859.812 E(ANGL)=2457.458 | | E(DIHE)=1951.331 E(IMPR)=198.773 E(VDW )=662.516 E(ELEC)=-19098.666 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=85.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.376 E(kin)=8940.104 temperature=501.043 | | Etotal =-10706.481 grad(E)=35.672 E(BOND)=2865.405 E(ANGL)=2457.478 | | E(DIHE)=1932.380 E(IMPR)=200.453 E(VDW )=719.412 E(ELEC)=-18977.248 | | E(HARM)=0.000 E(CDIH)=21.264 E(NCS )=0.000 E(NOE )=74.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.772 E(kin)=76.116 temperature=4.266 | | Etotal =83.634 grad(E)=0.320 E(BOND)=76.921 E(ANGL)=55.278 | | E(DIHE)=17.940 E(IMPR)=4.480 E(VDW )=41.806 E(ELEC)=108.063 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=11.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1288.441 E(kin)=8946.321 temperature=501.391 | | Etotal =-10234.762 grad(E)=36.125 E(BOND)=2933.327 E(ANGL)=2426.399 | | E(DIHE)=2060.134 E(IMPR)=182.716 E(VDW )=693.998 E(ELEC)=-18616.237 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=64.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=383.522 E(kin)=88.848 temperature=4.979 | | Etotal =393.534 grad(E)=0.497 E(BOND)=97.618 E(ANGL)=58.125 | | E(DIHE)=150.976 E(IMPR)=17.639 E(VDW )=135.136 E(ELEC)=252.772 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=13.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1954.627 E(kin)=8744.166 temperature=490.062 | | Etotal =-10698.793 grad(E)=35.827 E(BOND)=3019.421 E(ANGL)=2467.568 | | E(DIHE)=1970.989 E(IMPR)=201.551 E(VDW )=714.898 E(ELEC)=-19177.755 | | E(HARM)=0.000 E(CDIH)=26.989 E(NCS )=0.000 E(NOE )=77.546 | | 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)=-1908.167 E(kin)=8935.413 temperature=500.780 | | Etotal =-10843.580 grad(E)=35.501 E(BOND)=2845.283 E(ANGL)=2475.961 | | E(DIHE)=1965.176 E(IMPR)=200.141 E(VDW )=699.141 E(ELEC)=-19129.467 | | E(HARM)=0.000 E(CDIH)=23.200 E(NCS )=0.000 E(NOE )=76.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.096 E(kin)=69.508 temperature=3.896 | | Etotal =70.814 grad(E)=0.214 E(BOND)=75.476 E(ANGL)=29.286 | | E(DIHE)=8.033 E(IMPR)=4.397 E(VDW )=30.714 E(ELEC)=69.623 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=7.323 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-1391.729 E(kin)=8944.503 temperature=501.290 | | Etotal =-10336.231 grad(E)=36.021 E(BOND)=2918.653 E(ANGL)=2434.659 | | E(DIHE)=2044.308 E(IMPR)=185.620 E(VDW )=694.855 E(ELEC)=-18701.776 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=66.762 | | 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 300 steps ----------------------- | E(kin)+E(total)=419.827 E(kin)=86.023 temperature=4.821 | | Etotal =425.880 grad(E)=0.517 E(BOND)=99.835 E(ANGL)=57.442 | | E(DIHE)=142.331 E(IMPR)=17.455 E(VDW )=124.012 E(ELEC)=301.059 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=13.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2062.037 E(kin)=8912.165 temperature=499.477 | | Etotal =-10974.203 grad(E)=35.410 E(BOND)=2840.103 E(ANGL)=2418.742 | | E(DIHE)=1939.607 E(IMPR)=206.244 E(VDW )=741.237 E(ELEC)=-19210.294 | | E(HARM)=0.000 E(CDIH)=22.411 E(NCS )=0.000 E(NOE )=67.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.045 E(kin)=8938.053 temperature=500.928 | | Etotal =-10949.098 grad(E)=35.376 E(BOND)=2832.314 E(ANGL)=2443.192 | | E(DIHE)=1952.754 E(IMPR)=200.268 E(VDW )=698.984 E(ELEC)=-19174.058 | | E(HARM)=0.000 E(CDIH)=23.905 E(NCS )=0.000 E(NOE )=73.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.873 E(kin)=73.068 temperature=4.095 | | Etotal =95.797 grad(E)=0.236 E(BOND)=65.006 E(ANGL)=45.176 | | E(DIHE)=12.856 E(IMPR)=5.150 E(VDW )=27.238 E(ELEC)=44.751 | | E(HARM)=0.000 E(CDIH)=4.701 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1480.202 E(kin)=8943.581 temperature=501.238 | | Etotal =-10423.784 grad(E)=35.929 E(BOND)=2906.319 E(ANGL)=2435.878 | | E(DIHE)=2031.229 E(IMPR)=187.713 E(VDW )=695.445 E(ELEC)=-18769.245 | | E(HARM)=0.000 E(CDIH)=21.147 E(NCS )=0.000 E(NOE )=67.730 | | 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 350 steps ----------------------- | E(kin)+E(total)=445.893 E(kin)=84.325 temperature=4.726 | | Etotal =450.297 grad(E)=0.537 E(BOND)=100.298 E(ANGL)=55.934 | | E(DIHE)=135.698 E(IMPR)=17.065 E(VDW )=115.282 E(ELEC)=324.480 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=13.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2254.855 E(kin)=8886.903 temperature=498.061 | | Etotal =-11141.758 grad(E)=35.267 E(BOND)=2925.800 E(ANGL)=2463.405 | | E(DIHE)=1901.050 E(IMPR)=199.808 E(VDW )=660.548 E(ELEC)=-19370.639 | | E(HARM)=0.000 E(CDIH)=13.588 E(NCS )=0.000 E(NOE )=64.682 | | 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)=-2146.649 E(kin)=8943.919 temperature=501.257 | | Etotal =-11090.568 grad(E)=35.357 E(BOND)=2831.420 E(ANGL)=2406.481 | | E(DIHE)=1915.548 E(IMPR)=204.398 E(VDW )=683.929 E(ELEC)=-19221.843 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=67.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.055 E(kin)=70.396 temperature=3.945 | | Etotal =88.058 grad(E)=0.270 E(BOND)=74.750 E(ANGL)=39.462 | | E(DIHE)=17.862 E(IMPR)=8.817 E(VDW )=38.847 E(ELEC)=54.696 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=7.600 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1563.508 E(kin)=8943.624 temperature=501.240 | | Etotal =-10507.132 grad(E)=35.857 E(BOND)=2896.957 E(ANGL)=2432.203 | | E(DIHE)=2016.769 E(IMPR)=189.799 E(VDW )=694.005 E(ELEC)=-18825.819 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=67.754 | | 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 400 steps ----------------------- | E(kin)+E(total)=472.211 E(kin)=82.712 temperature=4.636 | | Etotal =476.465 grad(E)=0.545 E(BOND)=100.570 E(ANGL)=55.016 | | E(DIHE)=132.724 E(IMPR)=17.175 E(VDW )=108.775 E(ELEC)=338.977 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=12.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2346.766 E(kin)=8901.229 temperature=498.864 | | Etotal =-11247.995 grad(E)=35.491 E(BOND)=2866.340 E(ANGL)=2467.980 | | E(DIHE)=1898.649 E(IMPR)=213.219 E(VDW )=738.153 E(ELEC)=-19520.939 | | E(HARM)=0.000 E(CDIH)=18.931 E(NCS )=0.000 E(NOE )=69.671 | | 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)=-2289.348 E(kin)=8934.854 temperature=500.749 | | Etotal =-11224.202 grad(E)=35.280 E(BOND)=2815.518 E(ANGL)=2448.500 | | E(DIHE)=1881.534 E(IMPR)=208.298 E(VDW )=738.028 E(ELEC)=-19406.208 | | E(HARM)=0.000 E(CDIH)=23.170 E(NCS )=0.000 E(NOE )=66.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.284 E(kin)=60.297 temperature=3.379 | | Etotal =72.095 grad(E)=0.313 E(BOND)=64.601 E(ANGL)=23.127 | | E(DIHE)=8.649 E(IMPR)=7.055 E(VDW )=41.459 E(ELEC)=59.147 | | E(HARM)=0.000 E(CDIH)=4.345 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 450 steps ----------------------------- | E(kin)+E(total)=-1644.157 E(kin)=8942.649 temperature=501.186 | | Etotal =-10586.806 grad(E)=35.793 E(BOND)=2887.908 E(ANGL)=2434.014 | | E(DIHE)=2001.743 E(IMPR)=191.854 E(VDW )=698.897 E(ELEC)=-18890.307 | | E(HARM)=0.000 E(CDIH)=21.420 E(NCS )=0.000 E(NOE )=67.666 | | 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 450 steps ----------------------- | E(kin)+E(total)=500.440 E(kin)=80.577 temperature=4.516 | | Etotal =503.146 grad(E)=0.555 E(BOND)=100.544 E(ANGL)=52.689 | | E(DIHE)=132.186 E(IMPR)=17.364 E(VDW )=104.401 E(ELEC)=368.505 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=12.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2364.225 E(kin)=8916.207 temperature=499.704 | | Etotal =-11280.432 grad(E)=35.227 E(BOND)=2883.363 E(ANGL)=2407.679 | | E(DIHE)=1907.613 E(IMPR)=199.749 E(VDW )=754.653 E(ELEC)=-19521.514 | | E(HARM)=0.000 E(CDIH)=18.041 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)=-2357.166 E(kin)=8923.514 temperature=500.113 | | Etotal =-11280.680 grad(E)=35.130 E(BOND)=2797.926 E(ANGL)=2435.199 | | E(DIHE)=1914.996 E(IMPR)=209.301 E(VDW )=765.858 E(ELEC)=-19495.219 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=68.424 | | 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)=11.952 E(kin)=48.838 temperature=2.737 | | Etotal =48.594 grad(E)=0.244 E(BOND)=60.459 E(ANGL)=31.821 | | E(DIHE)=8.967 E(IMPR)=3.211 E(VDW )=17.198 E(ELEC)=40.029 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1715.458 E(kin)=8940.736 temperature=501.078 | | Etotal =-10656.193 grad(E)=35.727 E(BOND)=2878.910 E(ANGL)=2434.132 | | E(DIHE)=1993.068 E(IMPR)=193.599 E(VDW )=705.593 E(ELEC)=-18950.798 | | E(HARM)=0.000 E(CDIH)=21.561 E(NCS )=0.000 E(NOE )=67.742 | | 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 500 steps ----------------------- | E(kin)+E(total)=520.735 E(kin)=78.198 temperature=4.383 | | Etotal =520.968 grad(E)=0.568 E(BOND)=100.958 E(ANGL)=50.989 | | E(DIHE)=128.106 E(IMPR)=17.315 E(VDW )=101.207 E(ELEC)=394.093 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=11.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2300.153 E(kin)=9028.634 temperature=506.005 | | Etotal =-11328.787 grad(E)=34.813 E(BOND)=2773.874 E(ANGL)=2393.916 | | E(DIHE)=1926.458 E(IMPR)=192.138 E(VDW )=694.396 E(ELEC)=-19396.866 | | E(HARM)=0.000 E(CDIH)=16.586 E(NCS )=0.000 E(NOE )=70.711 | | 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)=-2335.138 E(kin)=8915.626 temperature=499.671 | | Etotal =-11250.763 grad(E)=35.127 E(BOND)=2796.588 E(ANGL)=2438.698 | | E(DIHE)=1915.730 E(IMPR)=202.592 E(VDW )=701.037 E(ELEC)=-19402.586 | | E(HARM)=0.000 E(CDIH)=25.109 E(NCS )=0.000 E(NOE )=72.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.506 E(kin)=46.884 temperature=2.628 | | Etotal =55.213 grad(E)=0.229 E(BOND)=56.262 E(ANGL)=36.334 | | E(DIHE)=6.634 E(IMPR)=5.619 E(VDW )=26.122 E(ELEC)=44.187 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=10.022 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1771.792 E(kin)=8938.453 temperature=500.950 | | Etotal =-10710.245 grad(E)=35.672 E(BOND)=2871.426 E(ANGL)=2434.548 | | E(DIHE)=1986.037 E(IMPR)=194.416 E(VDW )=705.179 E(ELEC)=-18991.870 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=68.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=527.590 E(kin)=76.229 temperature=4.272 | | Etotal =525.574 grad(E)=0.572 E(BOND)=100.567 E(ANGL)=49.852 | | E(DIHE)=124.167 E(IMPR)=16.796 E(VDW )=96.827 E(ELEC)=397.789 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=11.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2461.624 E(kin)=8857.363 temperature=496.406 | | Etotal =-11318.987 grad(E)=35.046 E(BOND)=2774.675 E(ANGL)=2512.802 | | E(DIHE)=1895.413 E(IMPR)=197.029 E(VDW )=598.669 E(ELEC)=-19380.638 | | E(HARM)=0.000 E(CDIH)=30.285 E(NCS )=0.000 E(NOE )=52.779 | | 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)=-2332.394 E(kin)=8937.836 temperature=500.916 | | Etotal =-11270.230 grad(E)=35.122 E(BOND)=2789.876 E(ANGL)=2429.428 | | E(DIHE)=1912.730 E(IMPR)=196.031 E(VDW )=639.016 E(ELEC)=-19331.833 | | E(HARM)=0.000 E(CDIH)=25.248 E(NCS )=0.000 E(NOE )=69.274 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.323 E(kin)=47.810 temperature=2.679 | | Etotal =80.203 grad(E)=0.156 E(BOND)=51.007 E(ANGL)=40.036 | | E(DIHE)=18.987 E(IMPR)=6.592 E(VDW )=65.194 E(ELEC)=61.384 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=10.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1818.509 E(kin)=8938.401 temperature=500.948 | | Etotal =-10756.911 grad(E)=35.626 E(BOND)=2864.630 E(ANGL)=2434.121 | | E(DIHE)=1979.928 E(IMPR)=194.551 E(VDW )=699.665 E(ELEC)=-19020.200 | | E(HARM)=0.000 E(CDIH)=22.164 E(NCS )=0.000 E(NOE )=68.230 | | 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 600 steps ----------------------- | E(kin)+E(total)=528.608 E(kin)=74.278 temperature=4.163 | | Etotal =526.971 grad(E)=0.571 E(BOND)=99.979 E(ANGL)=49.130 | | E(DIHE)=120.719 E(IMPR)=16.199 E(VDW )=96.347 E(ELEC)=392.674 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2499.997 E(kin)=8896.920 temperature=498.623 | | Etotal =-11396.918 grad(E)=35.217 E(BOND)=2747.205 E(ANGL)=2506.731 | | E(DIHE)=1867.299 E(IMPR)=188.889 E(VDW )=587.477 E(ELEC)=-19396.960 | | E(HARM)=0.000 E(CDIH)=21.278 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2503.372 E(kin)=8927.909 temperature=500.360 | | Etotal =-11431.281 grad(E)=34.968 E(BOND)=2768.111 E(ANGL)=2437.015 | | E(DIHE)=1879.270 E(IMPR)=189.485 E(VDW )=643.519 E(ELEC)=-19434.536 | | E(HARM)=0.000 E(CDIH)=20.428 E(NCS )=0.000 E(NOE )=65.427 | | 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)=27.155 E(kin)=42.761 temperature=2.397 | | Etotal =44.831 grad(E)=0.233 E(BOND)=56.202 E(ANGL)=33.371 | | E(DIHE)=8.849 E(IMPR)=8.486 E(VDW )=29.751 E(ELEC)=42.411 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=8.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1871.191 E(kin)=8937.594 temperature=500.902 | | Etotal =-10808.785 grad(E)=35.576 E(BOND)=2857.205 E(ANGL)=2434.344 | | E(DIHE)=1972.185 E(IMPR)=194.161 E(VDW )=695.346 E(ELEC)=-19052.072 | | E(HARM)=0.000 E(CDIH)=22.031 E(NCS )=0.000 E(NOE )=68.015 | | 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 650 steps ----------------------- | E(kin)+E(total)=539.716 E(kin)=72.397 temperature=4.057 | | Etotal =537.386 grad(E)=0.579 E(BOND)=100.654 E(ANGL)=48.107 | | E(DIHE)=119.070 E(IMPR)=15.798 E(VDW )=94.131 E(ELEC)=393.268 | | E(HARM)=0.000 E(CDIH)=5.473 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 | ------------------------------------------------------------------------------- NBONDS: found 675686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2649.973 E(kin)=8902.454 temperature=498.933 | | Etotal =-11552.427 grad(E)=34.901 E(BOND)=2780.449 E(ANGL)=2357.923 | | E(DIHE)=1917.751 E(IMPR)=179.701 E(VDW )=577.875 E(ELEC)=-19466.482 | | E(HARM)=0.000 E(CDIH)=17.552 E(NCS )=0.000 E(NOE )=82.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2589.513 E(kin)=8940.142 temperature=501.045 | | Etotal =-11529.655 grad(E)=34.889 E(BOND)=2745.303 E(ANGL)=2419.074 | | E(DIHE)=1891.778 E(IMPR)=192.382 E(VDW )=534.347 E(ELEC)=-19406.268 | | E(HARM)=0.000 E(CDIH)=23.772 E(NCS )=0.000 E(NOE )=69.956 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.676 E(kin)=36.914 temperature=2.069 | | Etotal =60.067 grad(E)=0.182 E(BOND)=57.956 E(ANGL)=36.784 | | E(DIHE)=13.376 E(IMPR)=6.318 E(VDW )=24.082 E(ELEC)=53.064 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=7.370 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1922.500 E(kin)=8937.776 temperature=500.913 | | Etotal =-10860.276 grad(E)=35.527 E(BOND)=2849.212 E(ANGL)=2433.253 | | E(DIHE)=1966.442 E(IMPR)=194.034 E(VDW )=683.846 E(ELEC)=-19077.372 | | E(HARM)=0.000 E(CDIH)=22.155 E(NCS )=0.000 E(NOE )=68.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=552.206 E(kin)=70.460 temperature=3.949 | | Etotal =550.346 grad(E)=0.587 E(BOND)=102.363 E(ANGL)=47.551 | | E(DIHE)=116.647 E(IMPR)=15.324 E(VDW )=99.942 E(ELEC)=390.045 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=11.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2643.731 E(kin)=8899.430 temperature=498.763 | | Etotal =-11543.161 grad(E)=34.602 E(BOND)=2682.115 E(ANGL)=2407.560 | | E(DIHE)=1927.826 E(IMPR)=206.943 E(VDW )=594.279 E(ELEC)=-19449.021 | | E(HARM)=0.000 E(CDIH)=23.249 E(NCS )=0.000 E(NOE )=63.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.824 E(kin)=8919.191 temperature=499.871 | | Etotal =-11525.015 grad(E)=34.876 E(BOND)=2750.418 E(ANGL)=2430.272 | | E(DIHE)=1922.086 E(IMPR)=195.385 E(VDW )=591.230 E(ELEC)=-19511.681 | | E(HARM)=0.000 E(CDIH)=23.933 E(NCS )=0.000 E(NOE )=73.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.333 E(kin)=48.977 temperature=2.745 | | Etotal =62.801 grad(E)=0.181 E(BOND)=50.782 E(ANGL)=29.289 | | E(DIHE)=6.243 E(IMPR)=7.620 E(VDW )=34.373 E(ELEC)=45.663 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1968.055 E(kin)=8936.537 temperature=500.843 | | Etotal =-10904.592 grad(E)=35.483 E(BOND)=2842.626 E(ANGL)=2433.054 | | E(DIHE)=1963.485 E(IMPR)=194.124 E(VDW )=677.672 E(ELEC)=-19106.326 | | E(HARM)=0.000 E(CDIH)=22.273 E(NCS )=0.000 E(NOE )=68.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=560.184 E(kin)=69.391 temperature=3.889 | | Etotal =557.177 grad(E)=0.592 E(BOND)=102.756 E(ANGL)=46.563 | | E(DIHE)=113.245 E(IMPR)=14.938 E(VDW )=99.674 E(ELEC)=392.260 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=10.949 | | 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 688288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2751.549 E(kin)=8978.571 temperature=503.199 | | Etotal =-11730.120 grad(E)=34.398 E(BOND)=2647.410 E(ANGL)=2375.088 | | E(DIHE)=1886.936 E(IMPR)=195.766 E(VDW )=531.430 E(ELEC)=-19495.770 | | E(HARM)=0.000 E(CDIH)=32.485 E(NCS )=0.000 E(NOE )=96.536 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2643.327 E(kin)=8936.125 temperature=500.820 | | Etotal =-11579.452 grad(E)=34.836 E(BOND)=2747.931 E(ANGL)=2392.248 | | E(DIHE)=1905.664 E(IMPR)=205.181 E(VDW )=597.746 E(ELEC)=-19517.905 | | E(HARM)=0.000 E(CDIH)=18.547 E(NCS )=0.000 E(NOE )=71.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.915 E(kin)=55.386 temperature=3.104 | | Etotal =92.126 grad(E)=0.269 E(BOND)=54.651 E(ANGL)=43.909 | | E(DIHE)=15.718 E(IMPR)=9.010 E(VDW )=61.379 E(ELEC)=44.264 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=13.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2010.259 E(kin)=8936.512 temperature=500.842 | | Etotal =-10946.771 grad(E)=35.443 E(BOND)=2836.708 E(ANGL)=2430.504 | | E(DIHE)=1959.871 E(IMPR)=194.815 E(VDW )=672.676 E(ELEC)=-19132.049 | | E(HARM)=0.000 E(CDIH)=22.041 E(NCS )=0.000 E(NOE )=68.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=566.745 E(kin)=68.599 temperature=3.845 | | Etotal =564.145 grad(E)=0.598 E(BOND)=103.010 E(ANGL)=47.441 | | E(DIHE)=110.609 E(IMPR)=14.881 E(VDW )=99.618 E(ELEC)=392.810 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=11.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2686.998 E(kin)=8954.088 temperature=501.827 | | Etotal =-11641.086 grad(E)=34.589 E(BOND)=2663.859 E(ANGL)=2412.807 | | E(DIHE)=1875.064 E(IMPR)=180.842 E(VDW )=576.901 E(ELEC)=-19451.541 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=83.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2703.958 E(kin)=8913.538 temperature=499.554 | | Etotal =-11617.496 grad(E)=34.802 E(BOND)=2738.757 E(ANGL)=2393.420 | | E(DIHE)=1887.772 E(IMPR)=196.836 E(VDW )=578.279 E(ELEC)=-19501.652 | | E(HARM)=0.000 E(CDIH)=19.394 E(NCS )=0.000 E(NOE )=69.698 | | 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)=44.553 E(kin)=44.136 temperature=2.474 | | Etotal =58.815 grad(E)=0.244 E(BOND)=49.639 E(ANGL)=41.617 | | E(DIHE)=5.981 E(IMPR)=8.899 E(VDW )=18.133 E(ELEC)=34.559 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=7.990 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2051.065 E(kin)=8935.160 temperature=500.766 | | Etotal =-10986.225 grad(E)=35.405 E(BOND)=2830.946 E(ANGL)=2428.322 | | E(DIHE)=1955.630 E(IMPR)=194.934 E(VDW )=667.124 E(ELEC)=-19153.791 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=68.725 | | 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 850 steps ----------------------- | E(kin)+E(total)=573.641 E(kin)=67.623 temperature=3.790 | | Etotal =569.779 grad(E)=0.603 E(BOND)=103.261 E(ANGL)=47.920 | | E(DIHE)=108.649 E(IMPR)=14.605 E(VDW )=99.261 E(ELEC)=390.969 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=10.976 | | 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 694111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2681.299 E(kin)=8866.509 temperature=496.918 | | Etotal =-11547.808 grad(E)=34.940 E(BOND)=2684.225 E(ANGL)=2474.484 | | E(DIHE)=1880.667 E(IMPR)=197.717 E(VDW )=516.436 E(ELEC)=-19410.634 | | E(HARM)=0.000 E(CDIH)=22.362 E(NCS )=0.000 E(NOE )=86.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.455 E(kin)=8919.663 temperature=499.897 | | Etotal =-11600.118 grad(E)=34.901 E(BOND)=2754.425 E(ANGL)=2436.879 | | E(DIHE)=1865.960 E(IMPR)=202.190 E(VDW )=553.234 E(ELEC)=-19513.682 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=80.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.955 E(kin)=42.794 temperature=2.398 | | Etotal =43.334 grad(E)=0.162 E(BOND)=54.279 E(ANGL)=37.114 | | E(DIHE)=10.939 E(IMPR)=6.534 E(VDW )=24.042 E(ELEC)=41.962 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=4.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2086.031 E(kin)=8934.299 temperature=500.718 | | Etotal =-11020.330 grad(E)=35.377 E(BOND)=2826.695 E(ANGL)=2428.798 | | E(DIHE)=1950.648 E(IMPR)=195.337 E(VDW )=660.796 E(ELEC)=-19173.785 | | E(HARM)=0.000 E(CDIH)=21.787 E(NCS )=0.000 E(NOE )=69.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=575.836 E(kin)=66.582 temperature=3.732 | | Etotal =571.393 grad(E)=0.598 E(BOND)=102.672 E(ANGL)=47.425 | | E(DIHE)=107.598 E(IMPR)=14.373 E(VDW )=100.090 E(ELEC)=388.919 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=11.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2725.475 E(kin)=8879.301 temperature=497.635 | | Etotal =-11604.777 grad(E)=34.830 E(BOND)=2665.922 E(ANGL)=2466.043 | | E(DIHE)=1853.713 E(IMPR)=179.217 E(VDW )=435.491 E(ELEC)=-19309.075 | | E(HARM)=0.000 E(CDIH)=30.233 E(NCS )=0.000 E(NOE )=73.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.447 E(kin)=8927.693 temperature=500.347 | | Etotal =-11630.139 grad(E)=34.842 E(BOND)=2740.611 E(ANGL)=2424.063 | | E(DIHE)=1862.465 E(IMPR)=195.719 E(VDW )=433.431 E(ELEC)=-19392.557 | | E(HARM)=0.000 E(CDIH)=23.556 E(NCS )=0.000 E(NOE )=82.573 | | 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)=50.795 E(kin)=59.332 temperature=3.325 | | Etotal =72.684 grad(E)=0.231 E(BOND)=50.587 E(ANGL)=47.192 | | E(DIHE)=13.089 E(IMPR)=5.378 E(VDW )=24.750 E(ELEC)=27.553 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=7.242 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2118.474 E(kin)=8933.952 temperature=500.698 | | Etotal =-11052.425 grad(E)=35.349 E(BOND)=2822.164 E(ANGL)=2428.549 | | E(DIHE)=1946.007 E(IMPR)=195.357 E(VDW )=648.830 E(ELEC)=-19185.299 | | E(HARM)=0.000 E(CDIH)=21.880 E(NCS )=0.000 E(NOE )=70.087 | | 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 950 steps ----------------------- | E(kin)+E(total)=577.249 E(kin)=66.237 temperature=3.712 | | Etotal =572.823 grad(E)=0.597 E(BOND)=102.425 E(ANGL)=47.424 | | E(DIHE)=106.605 E(IMPR)=14.044 E(VDW )=110.003 E(ELEC)=381.737 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=11.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2738.154 E(kin)=9034.626 temperature=506.340 | | Etotal =-11772.780 grad(E)=34.566 E(BOND)=2698.123 E(ANGL)=2409.744 | | E(DIHE)=1850.649 E(IMPR)=187.494 E(VDW )=431.688 E(ELEC)=-19427.318 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=64.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2717.493 E(kin)=8926.827 temperature=500.299 | | Etotal =-11644.320 grad(E)=34.828 E(BOND)=2734.918 E(ANGL)=2423.166 | | E(DIHE)=1872.598 E(IMPR)=188.264 E(VDW )=481.900 E(ELEC)=-19445.615 | | E(HARM)=0.000 E(CDIH)=25.332 E(NCS )=0.000 E(NOE )=75.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.320 E(kin)=50.756 temperature=2.845 | | Etotal =51.888 grad(E)=0.219 E(BOND)=55.290 E(ANGL)=28.920 | | E(DIHE)=12.305 E(IMPR)=7.523 E(VDW )=26.412 E(ELEC)=41.500 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2148.425 E(kin)=8933.595 temperature=500.678 | | Etotal =-11082.020 grad(E)=35.323 E(BOND)=2817.802 E(ANGL)=2428.279 | | E(DIHE)=1942.337 E(IMPR)=195.003 E(VDW )=640.483 E(ELEC)=-19198.315 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=70.339 | | 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 1000 steps ----------------------- | E(kin)+E(total)=577.593 E(kin)=65.568 temperature=3.675 | | Etotal =573.146 grad(E)=0.594 E(BOND)=102.375 E(ANGL)=46.688 | | E(DIHE)=105.166 E(IMPR)=13.878 E(VDW )=113.376 E(ELEC)=376.487 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=11.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2813.307 E(kin)=8890.788 temperature=498.279 | | Etotal =-11704.095 grad(E)=34.549 E(BOND)=2755.514 E(ANGL)=2388.515 | | E(DIHE)=1909.861 E(IMPR)=205.971 E(VDW )=617.276 E(ELEC)=-19669.287 | | E(HARM)=0.000 E(CDIH)=22.929 E(NCS )=0.000 E(NOE )=65.125 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2810.677 E(kin)=8925.622 temperature=500.231 | | Etotal =-11736.299 grad(E)=34.803 E(BOND)=2736.315 E(ANGL)=2400.103 | | E(DIHE)=1868.028 E(IMPR)=192.598 E(VDW )=526.385 E(ELEC)=-19547.737 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=66.407 | | 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)=20.772 E(kin)=40.063 temperature=2.245 | | Etotal =40.124 grad(E)=0.216 E(BOND)=47.102 E(ANGL)=22.784 | | E(DIHE)=15.765 E(IMPR)=6.469 E(VDW )=72.854 E(ELEC)=83.350 | | E(HARM)=0.000 E(CDIH)=3.092 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 1050 steps ----------------------------- | E(kin)+E(total)=-2179.961 E(kin)=8933.216 temperature=500.657 | | Etotal =-11113.176 grad(E)=35.298 E(BOND)=2813.921 E(ANGL)=2426.938 | | E(DIHE)=1938.798 E(IMPR)=194.888 E(VDW )=635.050 E(ELEC)=-19214.954 | | E(HARM)=0.000 E(CDIH)=22.031 E(NCS )=0.000 E(NOE )=70.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=581.066 E(kin)=64.604 temperature=3.621 | | Etotal =576.493 grad(E)=0.593 E(BOND)=101.923 E(ANGL)=46.225 | | E(DIHE)=103.902 E(IMPR)=13.626 E(VDW )=114.390 E(ELEC)=375.314 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=10.995 | | 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 701825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2751.486 E(kin)=8986.321 temperature=503.633 | | Etotal =-11737.807 grad(E)=34.335 E(BOND)=2773.143 E(ANGL)=2389.794 | | E(DIHE)=1880.337 E(IMPR)=207.276 E(VDW )=495.006 E(ELEC)=-19570.410 | | E(HARM)=0.000 E(CDIH)=21.321 E(NCS )=0.000 E(NOE )=65.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2751.496 E(kin)=8916.387 temperature=499.714 | | Etotal =-11667.883 grad(E)=34.873 E(BOND)=2743.774 E(ANGL)=2437.916 | | E(DIHE)=1886.277 E(IMPR)=210.877 E(VDW )=529.962 E(ELEC)=-19567.246 | | E(HARM)=0.000 E(CDIH)=23.893 E(NCS )=0.000 E(NOE )=66.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.220 E(kin)=46.367 temperature=2.599 | | Etotal =54.239 grad(E)=0.401 E(BOND)=48.564 E(ANGL)=43.231 | | E(DIHE)=7.757 E(IMPR)=3.267 E(VDW )=66.182 E(ELEC)=86.330 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2205.940 E(kin)=8932.451 temperature=500.614 | | Etotal =-11138.390 grad(E)=35.279 E(BOND)=2810.733 E(ANGL)=2427.437 | | E(DIHE)=1936.411 E(IMPR)=195.615 E(VDW )=630.273 E(ELEC)=-19230.967 | | E(HARM)=0.000 E(CDIH)=22.116 E(NCS )=0.000 E(NOE )=69.993 | | 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 1100 steps ----------------------- | E(kin)+E(total)=580.082 E(kin)=63.985 temperature=3.586 | | Etotal =575.084 grad(E)=0.592 E(BOND)=101.177 E(ANGL)=46.150 | | E(DIHE)=102.114 E(IMPR)=13.741 E(VDW )=114.754 E(ELEC)=374.408 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=10.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2803.281 E(kin)=8962.501 temperature=502.298 | | Etotal =-11765.781 grad(E)=34.447 E(BOND)=2749.776 E(ANGL)=2368.046 | | E(DIHE)=1885.369 E(IMPR)=189.206 E(VDW )=464.739 E(ELEC)=-19523.455 | | E(HARM)=0.000 E(CDIH)=21.554 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.432 E(kin)=8927.756 temperature=500.351 | | Etotal =-11702.188 grad(E)=34.850 E(BOND)=2734.547 E(ANGL)=2425.043 | | E(DIHE)=1881.846 E(IMPR)=190.725 E(VDW )=474.010 E(ELEC)=-19497.613 | | E(HARM)=0.000 E(CDIH)=20.515 E(NCS )=0.000 E(NOE )=68.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.384 E(kin)=57.080 temperature=3.199 | | Etotal =65.676 grad(E)=0.432 E(BOND)=41.428 E(ANGL)=32.364 | | E(DIHE)=9.664 E(IMPR)=10.626 E(VDW )=36.758 E(ELEC)=42.914 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=7.331 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2230.657 E(kin)=8932.247 temperature=500.603 | | Etotal =-11162.903 grad(E)=35.260 E(BOND)=2807.420 E(ANGL)=2427.333 | | E(DIHE)=1934.038 E(IMPR)=195.402 E(VDW )=623.479 E(ELEC)=-19242.561 | | E(HARM)=0.000 E(CDIH)=22.046 E(NCS )=0.000 E(NOE )=69.938 | | 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 1150 steps ----------------------- | E(kin)+E(total)=579.090 E(kin)=63.707 temperature=3.570 | | Etotal =574.238 grad(E)=0.592 E(BOND)=100.538 E(ANGL)=45.639 | | E(DIHE)=100.508 E(IMPR)=13.657 E(VDW )=116.920 E(ELEC)=370.302 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2642.276 E(kin)=8925.036 temperature=500.199 | | Etotal =-11567.313 grad(E)=34.767 E(BOND)=2749.895 E(ANGL)=2379.971 | | E(DIHE)=1907.896 E(IMPR)=184.438 E(VDW )=463.942 E(ELEC)=-19354.147 | | E(HARM)=0.000 E(CDIH)=32.189 E(NCS )=0.000 E(NOE )=68.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2717.555 E(kin)=8901.536 temperature=498.881 | | Etotal =-11619.091 grad(E)=34.911 E(BOND)=2739.649 E(ANGL)=2420.928 | | E(DIHE)=1881.156 E(IMPR)=187.627 E(VDW )=472.319 E(ELEC)=-19418.492 | | E(HARM)=0.000 E(CDIH)=20.396 E(NCS )=0.000 E(NOE )=77.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.292 E(kin)=64.186 temperature=3.597 | | Etotal =81.370 grad(E)=0.385 E(BOND)=57.070 E(ANGL)=44.632 | | E(DIHE)=10.924 E(IMPR)=3.611 E(VDW )=28.409 E(ELEC)=65.220 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=4.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2250.944 E(kin)=8930.967 temperature=500.531 | | Etotal =-11181.911 grad(E)=35.246 E(BOND)=2804.597 E(ANGL)=2427.066 | | E(DIHE)=1931.835 E(IMPR)=195.078 E(VDW )=617.181 E(ELEC)=-19249.891 | | E(HARM)=0.000 E(CDIH)=21.977 E(NCS )=0.000 E(NOE )=70.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=575.289 E(kin)=64.022 temperature=3.588 | | Etotal =569.733 grad(E)=0.589 E(BOND)=100.029 E(ANGL)=45.616 | | E(DIHE)=98.983 E(IMPR)=13.480 E(VDW )=118.519 E(ELEC)=364.449 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=10.625 | | 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 704636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2591.562 E(kin)=8883.491 temperature=497.870 | | Etotal =-11475.053 grad(E)=35.110 E(BOND)=2775.338 E(ANGL)=2447.171 | | E(DIHE)=1891.368 E(IMPR)=191.054 E(VDW )=485.683 E(ELEC)=-19363.132 | | E(HARM)=0.000 E(CDIH)=16.690 E(NCS )=0.000 E(NOE )=80.776 | | 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)=-2595.012 E(kin)=8915.831 temperature=499.683 | | Etotal =-11510.843 grad(E)=35.048 E(BOND)=2750.919 E(ANGL)=2433.604 | | E(DIHE)=1896.731 E(IMPR)=184.506 E(VDW )=463.140 E(ELEC)=-19332.102 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=74.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.519 E(kin)=57.707 temperature=3.234 | | Etotal =62.649 grad(E)=0.407 E(BOND)=48.971 E(ANGL)=47.486 | | E(DIHE)=7.115 E(IMPR)=9.884 E(VDW )=17.188 E(ELEC)=47.354 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2264.707 E(kin)=8930.361 temperature=500.497 | | Etotal =-11195.068 grad(E)=35.238 E(BOND)=2802.450 E(ANGL)=2427.327 | | E(DIHE)=1930.431 E(IMPR)=194.655 E(VDW )=611.019 E(ELEC)=-19253.180 | | E(HARM)=0.000 E(CDIH)=21.826 E(NCS )=0.000 E(NOE )=70.403 | | 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 1250 steps ----------------------- | E(kin)+E(total)=567.709 E(kin)=63.850 temperature=3.578 | | Etotal =562.071 grad(E)=0.584 E(BOND)=99.056 E(ANGL)=45.710 | | E(DIHE)=97.237 E(IMPR)=13.514 E(VDW )=120.033 E(ELEC)=357.575 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=10.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2786.037 E(kin)=8885.927 temperature=498.007 | | Etotal =-11671.964 grad(E)=35.156 E(BOND)=2771.132 E(ANGL)=2409.153 | | E(DIHE)=1870.600 E(IMPR)=193.956 E(VDW )=458.694 E(ELEC)=-19478.900 | | E(HARM)=0.000 E(CDIH)=24.643 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2702.324 E(kin)=8946.716 temperature=501.414 | | Etotal =-11649.040 grad(E)=34.931 E(BOND)=2743.618 E(ANGL)=2433.605 | | E(DIHE)=1888.009 E(IMPR)=185.578 E(VDW )=475.492 E(ELEC)=-19469.612 | | E(HARM)=0.000 E(CDIH)=22.005 E(NCS )=0.000 E(NOE )=72.265 | | 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)=78.439 E(kin)=55.704 temperature=3.122 | | Etotal =89.937 grad(E)=0.356 E(BOND)=42.886 E(ANGL)=43.680 | | E(DIHE)=12.481 E(IMPR)=6.545 E(VDW )=26.110 E(ELEC)=75.199 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=8.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2281.538 E(kin)=8930.991 temperature=500.532 | | Etotal =-11212.529 grad(E)=35.226 E(BOND)=2800.187 E(ANGL)=2427.569 | | E(DIHE)=1928.799 E(IMPR)=194.306 E(VDW )=605.807 E(ELEC)=-19261.504 | | E(HARM)=0.000 E(CDIH)=21.833 E(NCS )=0.000 E(NOE )=70.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=563.219 E(kin)=63.634 temperature=3.566 | | Etotal =558.306 grad(E)=0.580 E(BOND)=98.150 E(ANGL)=45.650 | | E(DIHE)=95.728 E(IMPR)=13.428 E(VDW )=120.661 E(ELEC)=353.400 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=10.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 705109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2672.341 E(kin)=8858.298 temperature=496.458 | | Etotal =-11530.639 grad(E)=35.520 E(BOND)=2857.483 E(ANGL)=2441.518 | | E(DIHE)=1870.600 E(IMPR)=192.759 E(VDW )=489.711 E(ELEC)=-19469.902 | | E(HARM)=0.000 E(CDIH)=17.978 E(NCS )=0.000 E(NOE )=69.214 | | 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)=-2736.820 E(kin)=8907.844 temperature=499.235 | | Etotal =-11644.663 grad(E)=34.890 E(BOND)=2741.882 E(ANGL)=2405.127 | | E(DIHE)=1872.718 E(IMPR)=195.969 E(VDW )=414.295 E(ELEC)=-19380.043 | | E(HARM)=0.000 E(CDIH)=21.431 E(NCS )=0.000 E(NOE )=83.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.796 E(kin)=46.578 temperature=2.610 | | Etotal =57.116 grad(E)=0.301 E(BOND)=40.590 E(ANGL)=59.143 | | E(DIHE)=10.429 E(IMPR)=5.888 E(VDW )=47.031 E(ELEC)=49.927 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2298.401 E(kin)=8930.133 temperature=500.484 | | Etotal =-11228.534 grad(E)=35.214 E(BOND)=2798.027 E(ANGL)=2426.738 | | E(DIHE)=1926.722 E(IMPR)=194.368 E(VDW )=598.714 E(ELEC)=-19265.894 | | E(HARM)=0.000 E(CDIH)=21.818 E(NCS )=0.000 E(NOE )=70.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=559.375 E(kin)=63.236 temperature=3.544 | | Etotal =554.023 grad(E)=0.576 E(BOND)=97.257 E(ANGL)=46.414 | | E(DIHE)=94.555 E(IMPR)=13.229 E(VDW )=124.137 E(ELEC)=347.649 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=10.643 | | 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 705553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2658.819 E(kin)=8924.112 temperature=500.147 | | Etotal =-11582.931 grad(E)=35.312 E(BOND)=2844.589 E(ANGL)=2386.120 | | E(DIHE)=1893.804 E(IMPR)=190.596 E(VDW )=490.577 E(ELEC)=-19471.641 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=67.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2724.748 E(kin)=8921.443 temperature=499.997 | | Etotal =-11646.191 grad(E)=34.919 E(BOND)=2755.916 E(ANGL)=2391.433 | | E(DIHE)=1885.306 E(IMPR)=194.900 E(VDW )=507.061 E(ELEC)=-19467.616 | | E(HARM)=0.000 E(CDIH)=19.383 E(NCS )=0.000 E(NOE )=67.426 | | 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)=35.372 E(kin)=48.450 temperature=2.715 | | Etotal =57.174 grad(E)=0.243 E(BOND)=47.443 E(ANGL)=54.755 | | E(DIHE)=6.339 E(IMPR)=5.239 E(VDW )=18.143 E(ELEC)=65.689 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=6.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2313.627 E(kin)=8929.823 temperature=500.467 | | Etotal =-11243.450 grad(E)=35.203 E(BOND)=2796.523 E(ANGL)=2425.477 | | E(DIHE)=1925.243 E(IMPR)=194.387 E(VDW )=595.440 E(ELEC)=-19273.099 | | E(HARM)=0.000 E(CDIH)=21.731 E(NCS )=0.000 E(NOE )=70.847 | | 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 1400 steps ----------------------- | E(kin)+E(total)=555.004 E(kin)=62.789 temperature=3.519 | | Etotal =549.640 grad(E)=0.570 E(BOND)=96.242 E(ANGL)=47.194 | | E(DIHE)=93.177 E(IMPR)=13.029 E(VDW )=123.129 E(ELEC)=343.655 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=10.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2720.556 E(kin)=8889.528 temperature=498.208 | | Etotal =-11610.084 grad(E)=35.002 E(BOND)=2800.706 E(ANGL)=2439.112 | | E(DIHE)=1861.217 E(IMPR)=188.839 E(VDW )=409.445 E(ELEC)=-19387.583 | | E(HARM)=0.000 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=53.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2726.248 E(kin)=8926.628 temperature=500.288 | | Etotal =-11652.877 grad(E)=34.914 E(BOND)=2747.960 E(ANGL)=2398.039 | | E(DIHE)=1870.029 E(IMPR)=187.371 E(VDW )=393.852 E(ELEC)=-19340.491 | | E(HARM)=0.000 E(CDIH)=21.218 E(NCS )=0.000 E(NOE )=69.145 | | 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)=25.632 E(kin)=46.084 temperature=2.583 | | Etotal =48.809 grad(E)=0.284 E(BOND)=38.397 E(ANGL)=44.040 | | E(DIHE)=11.444 E(IMPR)=4.822 E(VDW )=45.501 E(ELEC)=42.750 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=7.863 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2327.856 E(kin)=8929.713 temperature=500.461 | | Etotal =-11257.568 grad(E)=35.193 E(BOND)=2794.849 E(ANGL)=2424.531 | | E(DIHE)=1923.339 E(IMPR)=194.145 E(VDW )=588.489 E(ELEC)=-19275.422 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=70.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=550.544 E(kin)=62.290 temperature=3.491 | | Etotal =545.298 grad(E)=0.565 E(BOND)=95.250 E(ANGL)=47.354 | | E(DIHE)=92.133 E(IMPR)=12.897 E(VDW )=126.737 E(ELEC)=337.995 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=10.461 | | 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 705700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2746.833 E(kin)=8840.047 temperature=495.435 | | Etotal =-11586.880 grad(E)=34.658 E(BOND)=2783.842 E(ANGL)=2424.668 | | E(DIHE)=1843.464 E(IMPR)=181.838 E(VDW )=437.202 E(ELEC)=-19347.652 | | E(HARM)=0.000 E(CDIH)=15.254 E(NCS )=0.000 E(NOE )=74.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2744.463 E(kin)=8922.659 temperature=500.065 | | Etotal =-11667.122 grad(E)=34.935 E(BOND)=2753.739 E(ANGL)=2442.899 | | E(DIHE)=1840.089 E(IMPR)=193.351 E(VDW )=440.414 E(ELEC)=-19435.286 | | E(HARM)=0.000 E(CDIH)=22.378 E(NCS )=0.000 E(NOE )=75.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.380 E(kin)=38.889 temperature=2.179 | | Etotal =46.598 grad(E)=0.207 E(BOND)=42.085 E(ANGL)=28.331 | | E(DIHE)=11.003 E(IMPR)=7.718 E(VDW )=15.917 E(ELEC)=62.734 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=6.953 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2341.742 E(kin)=8929.478 temperature=500.447 | | Etotal =-11271.220 grad(E)=35.184 E(BOND)=2793.478 E(ANGL)=2425.143 | | E(DIHE)=1920.564 E(IMPR)=194.118 E(VDW )=583.553 E(ELEC)=-19280.751 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=70.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=546.461 E(kin)=61.666 temperature=3.456 | | Etotal =541.216 grad(E)=0.559 E(BOND)=94.253 E(ANGL)=46.961 | | E(DIHE)=91.831 E(IMPR)=12.759 E(VDW )=127.443 E(ELEC)=333.747 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=10.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2666.595 E(kin)=8919.595 temperature=499.894 | | Etotal =-11586.190 grad(E)=34.859 E(BOND)=2762.427 E(ANGL)=2483.831 | | E(DIHE)=1854.816 E(IMPR)=186.224 E(VDW )=432.566 E(ELEC)=-19392.212 | | E(HARM)=0.000 E(CDIH)=17.554 E(NCS )=0.000 E(NOE )=68.604 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2651.651 E(kin)=8914.572 temperature=499.612 | | Etotal =-11566.223 grad(E)=34.990 E(BOND)=2770.175 E(ANGL)=2446.256 | | E(DIHE)=1850.204 E(IMPR)=186.655 E(VDW )=428.448 E(ELEC)=-19344.774 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=76.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.216 E(kin)=44.580 temperature=2.498 | | Etotal =44.230 grad(E)=0.198 E(BOND)=42.375 E(ANGL)=37.600 | | E(DIHE)=9.065 E(IMPR)=3.889 E(VDW )=17.513 E(ELEC)=45.089 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2351.740 E(kin)=8928.997 temperature=500.420 | | Etotal =-11280.736 grad(E)=35.178 E(BOND)=2792.727 E(ANGL)=2425.824 | | E(DIHE)=1918.294 E(IMPR)=193.878 E(VDW )=578.550 E(ELEC)=-19282.816 | | E(HARM)=0.000 E(CDIH)=21.677 E(NCS )=0.000 E(NOE )=71.131 | | 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 1550 steps ----------------------- | E(kin)+E(total)=540.383 E(kin)=61.246 temperature=3.433 | | Etotal =535.020 grad(E)=0.552 E(BOND)=93.123 E(ANGL)=46.837 | | E(DIHE)=91.203 E(IMPR)=12.640 E(VDW )=128.370 E(ELEC)=328.615 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=10.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2514.661 E(kin)=8909.156 temperature=499.309 | | Etotal =-11423.817 grad(E)=35.183 E(BOND)=2736.649 E(ANGL)=2373.689 | | E(DIHE)=1859.323 E(IMPR)=172.793 E(VDW )=368.359 E(ELEC)=-19016.893 | | E(HARM)=0.000 E(CDIH)=23.444 E(NCS )=0.000 E(NOE )=58.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2578.588 E(kin)=8902.480 temperature=498.934 | | Etotal =-11481.069 grad(E)=35.065 E(BOND)=2770.995 E(ANGL)=2415.598 | | E(DIHE)=1860.408 E(IMPR)=178.182 E(VDW )=368.044 E(ELEC)=-19169.915 | | E(HARM)=0.000 E(CDIH)=23.570 E(NCS )=0.000 E(NOE )=72.049 | | 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)=43.789 E(kin)=25.395 temperature=1.423 | | Etotal =45.327 grad(E)=0.135 E(BOND)=44.127 E(ANGL)=34.898 | | E(DIHE)=7.085 E(IMPR)=4.664 E(VDW )=60.798 E(ELEC)=124.705 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.508 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2358.829 E(kin)=8928.168 temperature=500.374 | | Etotal =-11286.997 grad(E)=35.175 E(BOND)=2792.048 E(ANGL)=2425.504 | | E(DIHE)=1916.485 E(IMPR)=193.387 E(VDW )=571.971 E(ELEC)=-19279.288 | | E(HARM)=0.000 E(CDIH)=21.736 E(NCS )=0.000 E(NOE )=71.160 | | 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 1600 steps ----------------------- | E(kin)+E(total)=533.391 E(kin)=60.624 temperature=3.398 | | Etotal =527.807 grad(E)=0.544 E(BOND)=92.065 E(ANGL)=46.544 | | E(DIHE)=90.339 E(IMPR)=12.764 E(VDW )=131.988 E(ELEC)=324.784 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=10.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2524.277 E(kin)=8906.944 temperature=499.185 | | Etotal =-11431.221 grad(E)=35.405 E(BOND)=2808.529 E(ANGL)=2399.381 | | E(DIHE)=1837.906 E(IMPR)=194.317 E(VDW )=322.258 E(ELEC)=-19111.543 | | E(HARM)=0.000 E(CDIH)=26.098 E(NCS )=0.000 E(NOE )=91.832 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2509.883 E(kin)=8923.764 temperature=500.127 | | Etotal =-11433.647 grad(E)=35.133 E(BOND)=2778.905 E(ANGL)=2408.187 | | E(DIHE)=1861.156 E(IMPR)=193.952 E(VDW )=325.216 E(ELEC)=-19094.656 | | E(HARM)=0.000 E(CDIH)=20.533 E(NCS )=0.000 E(NOE )=73.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.074 E(kin)=38.853 temperature=2.178 | | Etotal =41.143 grad(E)=0.233 E(BOND)=39.763 E(ANGL)=27.053 | | E(DIHE)=10.944 E(IMPR)=9.166 E(VDW )=17.946 E(ELEC)=34.989 | | E(HARM)=0.000 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=9.271 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2363.406 E(kin)=8928.035 temperature=500.367 | | Etotal =-11291.441 grad(E)=35.173 E(BOND)=2791.649 E(ANGL)=2424.980 | | E(DIHE)=1914.809 E(IMPR)=193.404 E(VDW )=564.494 E(ELEC)=-19273.693 | | E(HARM)=0.000 E(CDIH)=21.699 E(NCS )=0.000 E(NOE )=71.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=525.892 E(kin)=60.085 temperature=3.367 | | Etotal =520.405 grad(E)=0.537 E(BOND)=90.952 E(ANGL)=46.170 | | E(DIHE)=89.484 E(IMPR)=12.670 E(VDW )=136.718 E(ELEC)=321.445 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=10.245 | | 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 703475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2543.104 E(kin)=8875.909 temperature=497.445 | | Etotal =-11419.014 grad(E)=35.513 E(BOND)=2765.360 E(ANGL)=2465.507 | | E(DIHE)=1856.546 E(IMPR)=198.421 E(VDW )=316.615 E(ELEC)=-19104.726 | | E(HARM)=0.000 E(CDIH)=19.460 E(NCS )=0.000 E(NOE )=63.803 | | 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)=-2543.879 E(kin)=8923.273 temperature=500.100 | | Etotal =-11467.151 grad(E)=35.138 E(BOND)=2781.852 E(ANGL)=2406.914 | | E(DIHE)=1854.970 E(IMPR)=194.445 E(VDW )=335.401 E(ELEC)=-19133.254 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=71.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.289 E(kin)=39.916 temperature=2.237 | | Etotal =43.643 grad(E)=0.169 E(BOND)=41.554 E(ANGL)=32.001 | | E(DIHE)=11.118 E(IMPR)=4.207 E(VDW )=18.428 E(ELEC)=39.383 | | E(HARM)=0.000 E(CDIH)=5.232 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 1700 steps ----------------------------- | E(kin)+E(total)=-2368.714 E(kin)=8927.895 temperature=500.359 | | Etotal =-11296.609 grad(E)=35.172 E(BOND)=2791.361 E(ANGL)=2424.448 | | E(DIHE)=1913.049 E(IMPR)=193.435 E(VDW )=557.756 E(ELEC)=-19269.563 | | E(HARM)=0.000 E(CDIH)=21.673 E(NCS )=0.000 E(NOE )=71.232 | | 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 1700 steps ----------------------- | E(kin)+E(total)=519.012 E(kin)=59.595 temperature=3.340 | | Etotal =513.608 grad(E)=0.530 E(BOND)=89.902 E(ANGL)=45.918 | | E(DIHE)=88.757 E(IMPR)=12.505 E(VDW )=140.180 E(ELEC)=317.643 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=10.171 | | 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 704362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2520.122 E(kin)=8989.084 temperature=503.788 | | Etotal =-11509.207 grad(E)=35.456 E(BOND)=2738.511 E(ANGL)=2459.845 | | E(DIHE)=1851.091 E(IMPR)=186.991 E(VDW )=283.695 E(ELEC)=-19118.524 | | E(HARM)=0.000 E(CDIH)=19.408 E(NCS )=0.000 E(NOE )=69.776 | | 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)=-2518.231 E(kin)=8922.033 temperature=500.030 | | Etotal =-11440.264 grad(E)=35.232 E(BOND)=2787.666 E(ANGL)=2470.033 | | E(DIHE)=1850.429 E(IMPR)=192.446 E(VDW )=393.516 E(ELEC)=-19220.479 | | E(HARM)=0.000 E(CDIH)=20.138 E(NCS )=0.000 E(NOE )=65.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.198 E(kin)=61.979 temperature=3.474 | | Etotal =69.823 grad(E)=0.281 E(BOND)=55.207 E(ANGL)=42.121 | | E(DIHE)=6.441 E(IMPR)=6.912 E(VDW )=67.731 E(ELEC)=65.817 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2372.986 E(kin)=8927.727 temperature=500.349 | | Etotal =-11300.713 grad(E)=35.174 E(BOND)=2791.256 E(ANGL)=2425.751 | | E(DIHE)=1911.260 E(IMPR)=193.407 E(VDW )=553.063 E(ELEC)=-19268.160 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=71.082 | | 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 1750 steps ----------------------- | E(kin)+E(total)=512.195 E(kin)=59.673 temperature=3.344 | | Etotal =506.921 grad(E)=0.525 E(BOND)=89.101 E(ANGL)=46.439 | | E(DIHE)=88.106 E(IMPR)=12.381 E(VDW )=141.311 E(ELEC)=313.376 | | E(HARM)=0.000 E(CDIH)=5.510 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 705497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2541.989 E(kin)=9006.208 temperature=504.748 | | Etotal =-11548.197 grad(E)=34.843 E(BOND)=2727.188 E(ANGL)=2433.483 | | E(DIHE)=1840.973 E(IMPR)=195.318 E(VDW )=400.318 E(ELEC)=-19245.520 | | E(HARM)=0.000 E(CDIH)=20.400 E(NCS )=0.000 E(NOE )=79.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.654 E(kin)=8922.300 temperature=500.045 | | Etotal =-11485.955 grad(E)=35.202 E(BOND)=2781.442 E(ANGL)=2431.590 | | E(DIHE)=1847.966 E(IMPR)=182.077 E(VDW )=334.764 E(ELEC)=-19165.601 | | E(HARM)=0.000 E(CDIH)=21.786 E(NCS )=0.000 E(NOE )=80.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.718 E(kin)=58.009 temperature=3.251 | | Etotal =61.189 grad(E)=0.215 E(BOND)=47.587 E(ANGL)=44.032 | | E(DIHE)=11.565 E(IMPR)=10.468 E(VDW )=53.454 E(ELEC)=61.464 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=8.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2378.282 E(kin)=8927.576 temperature=500.341 | | Etotal =-11305.859 grad(E)=35.175 E(BOND)=2790.983 E(ANGL)=2425.913 | | E(DIHE)=1909.502 E(IMPR)=193.092 E(VDW )=547.000 E(ELEC)=-19265.312 | | E(HARM)=0.000 E(CDIH)=21.633 E(NCS )=0.000 E(NOE )=71.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=506.034 E(kin)=59.634 temperature=3.342 | | Etotal =500.861 grad(E)=0.519 E(BOND)=88.227 E(ANGL)=46.384 | | E(DIHE)=87.516 E(IMPR)=12.472 E(VDW )=144.154 E(ELEC)=309.622 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=10.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2620.341 E(kin)=8927.522 temperature=500.338 | | Etotal =-11547.863 grad(E)=35.087 E(BOND)=2744.105 E(ANGL)=2449.209 | | E(DIHE)=1840.628 E(IMPR)=182.401 E(VDW )=315.278 E(ELEC)=-19174.099 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=71.764 | | 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)=-2548.329 E(kin)=8929.353 temperature=500.440 | | Etotal =-11477.681 grad(E)=35.247 E(BOND)=2789.167 E(ANGL)=2466.872 | | E(DIHE)=1835.183 E(IMPR)=193.776 E(VDW )=360.418 E(ELEC)=-19214.049 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=69.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.768 E(kin)=53.985 temperature=3.026 | | Etotal =68.943 grad(E)=0.241 E(BOND)=56.971 E(ANGL)=44.351 | | E(DIHE)=10.320 E(IMPR)=5.403 E(VDW )=42.029 E(ELEC)=50.825 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=6.314 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2382.878 E(kin)=8927.624 temperature=500.344 | | Etotal =-11310.502 grad(E)=35.177 E(BOND)=2790.934 E(ANGL)=2427.020 | | E(DIHE)=1907.493 E(IMPR)=193.110 E(VDW )=541.957 E(ELEC)=-19263.926 | | E(HARM)=0.000 E(CDIH)=21.626 E(NCS )=0.000 E(NOE )=71.284 | | 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 1850 steps ----------------------- | E(kin)+E(total)=499.959 E(kin)=59.489 temperature=3.334 | | Etotal =494.961 grad(E)=0.513 E(BOND)=87.529 E(ANGL)=46.804 | | E(DIHE)=87.179 E(IMPR)=12.334 E(VDW )=145.540 E(ELEC)=305.637 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=10.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 707820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2605.738 E(kin)=8874.858 temperature=497.386 | | Etotal =-11480.595 grad(E)=35.450 E(BOND)=2752.829 E(ANGL)=2553.834 | | E(DIHE)=1845.903 E(IMPR)=178.009 E(VDW )=501.055 E(ELEC)=-19421.686 | | E(HARM)=0.000 E(CDIH)=27.346 E(NCS )=0.000 E(NOE )=82.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.269 E(kin)=8919.874 temperature=499.909 | | Etotal =-11532.143 grad(E)=35.262 E(BOND)=2791.085 E(ANGL)=2471.021 | | E(DIHE)=1853.337 E(IMPR)=182.931 E(VDW )=430.424 E(ELEC)=-19349.777 | | E(HARM)=0.000 E(CDIH)=22.196 E(NCS )=0.000 E(NOE )=66.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.873 E(kin)=59.547 temperature=3.337 | | Etotal =63.085 grad(E)=0.379 E(BOND)=51.116 E(ANGL)=57.515 | | E(DIHE)=10.377 E(IMPR)=4.194 E(VDW )=50.095 E(ELEC)=77.630 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=7.977 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2388.915 E(kin)=8927.420 temperature=500.332 | | Etotal =-11316.335 grad(E)=35.179 E(BOND)=2790.938 E(ANGL)=2428.178 | | E(DIHE)=1906.068 E(IMPR)=192.843 E(VDW )=539.022 E(ELEC)=-19266.185 | | E(HARM)=0.000 E(CDIH)=21.641 E(NCS )=0.000 E(NOE )=71.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=494.715 E(kin)=59.503 temperature=3.335 | | Etotal =489.799 grad(E)=0.510 E(BOND)=86.767 E(ANGL)=47.640 | | E(DIHE)=86.476 E(IMPR)=12.298 E(VDW )=144.946 E(ELEC)=302.164 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=10.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2750.809 E(kin)=8954.432 temperature=501.846 | | Etotal =-11705.241 grad(E)=35.321 E(BOND)=2735.121 E(ANGL)=2397.266 | | E(DIHE)=1855.377 E(IMPR)=177.111 E(VDW )=409.353 E(ELEC)=-19364.841 | | E(HARM)=0.000 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=73.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2649.810 E(kin)=8942.619 temperature=501.184 | | Etotal =-11592.430 grad(E)=35.176 E(BOND)=2781.820 E(ANGL)=2449.273 | | E(DIHE)=1846.708 E(IMPR)=177.442 E(VDW )=420.071 E(ELEC)=-19355.970 | | E(HARM)=0.000 E(CDIH)=20.314 E(NCS )=0.000 E(NOE )=67.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.562 E(kin)=43.744 temperature=2.452 | | Etotal =79.737 grad(E)=0.231 E(BOND)=60.925 E(ANGL)=53.126 | | E(DIHE)=6.542 E(IMPR)=3.211 E(VDW )=28.297 E(ELEC)=55.700 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=7.610 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2395.604 E(kin)=8927.810 temperature=500.354 | | Etotal =-11323.414 grad(E)=35.179 E(BOND)=2790.704 E(ANGL)=2428.719 | | E(DIHE)=1904.546 E(IMPR)=192.448 E(VDW )=535.972 E(ELEC)=-19268.487 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=71.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=490.156 E(kin)=59.200 temperature=3.318 | | Etotal =485.612 grad(E)=0.505 E(BOND)=86.213 E(ANGL)=47.905 | | E(DIHE)=85.881 E(IMPR)=12.392 E(VDW )=144.377 E(ELEC)=298.735 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=10.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 712096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2771.373 E(kin)=8972.474 temperature=502.857 | | Etotal =-11743.846 grad(E)=35.103 E(BOND)=2770.490 E(ANGL)=2431.100 | | E(DIHE)=1841.788 E(IMPR)=185.336 E(VDW )=492.423 E(ELEC)=-19545.831 | | E(HARM)=0.000 E(CDIH)=19.894 E(NCS )=0.000 E(NOE )=60.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2729.118 E(kin)=8924.067 temperature=500.144 | | Etotal =-11653.185 grad(E)=35.149 E(BOND)=2782.144 E(ANGL)=2436.203 | | E(DIHE)=1846.408 E(IMPR)=184.270 E(VDW )=451.190 E(ELEC)=-19438.333 | | E(HARM)=0.000 E(CDIH)=21.868 E(NCS )=0.000 E(NOE )=63.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.726 E(kin)=53.174 temperature=2.980 | | Etotal =61.641 grad(E)=0.310 E(BOND)=47.165 E(ANGL)=48.239 | | E(DIHE)=8.997 E(IMPR)=8.566 E(VDW )=24.695 E(ELEC)=44.320 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2403.942 E(kin)=8927.717 temperature=500.349 | | Etotal =-11331.659 grad(E)=35.178 E(BOND)=2790.490 E(ANGL)=2428.906 | | E(DIHE)=1903.092 E(IMPR)=192.243 E(VDW )=533.852 E(ELEC)=-19272.734 | | E(HARM)=0.000 E(CDIH)=21.613 E(NCS )=0.000 E(NOE )=70.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=486.808 E(kin)=59.060 temperature=3.310 | | Etotal =482.358 grad(E)=0.501 E(BOND)=85.465 E(ANGL)=47.927 | | E(DIHE)=85.296 E(IMPR)=12.377 E(VDW )=143.227 E(ELEC)=296.250 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=10.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.03528 -0.01503 0.04678 ang. mom. [amu A/ps] : 409361.60422 134929.15425 418668.48311 kin. ener. [Kcal/mol] : 1.30874 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 713304 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)=-1586.096 E(kin)=8836.879 temperature=495.258 | | Etotal =-10422.975 grad(E)=34.683 E(BOND)=2723.211 E(ANGL)=2497.258 | | E(DIHE)=3069.646 E(IMPR)=259.471 E(VDW )=492.423 E(ELEC)=-19545.831 | | E(HARM)=0.000 E(CDIH)=19.894 E(NCS )=0.000 E(NOE )=60.954 | | 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 713251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1616.249 E(kin)=8881.921 temperature=497.782 | | Etotal =-10498.171 grad(E)=35.396 E(BOND)=2816.285 E(ANGL)=2373.126 | | E(DIHE)=2920.263 E(IMPR)=233.250 E(VDW )=458.274 E(ELEC)=-19393.640 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=77.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1554.147 E(kin)=8927.353 temperature=500.328 | | Etotal =-10481.499 grad(E)=35.257 E(BOND)=2798.702 E(ANGL)=2464.825 | | E(DIHE)=2941.580 E(IMPR)=238.963 E(VDW )=399.859 E(ELEC)=-19419.735 | | E(HARM)=0.000 E(CDIH)=24.828 E(NCS )=0.000 E(NOE )=69.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.768 E(kin)=64.825 temperature=3.633 | | Etotal =80.145 grad(E)=0.194 E(BOND)=30.188 E(ANGL)=53.018 | | E(DIHE)=42.799 E(IMPR)=13.653 E(VDW )=45.412 E(ELEC)=64.140 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=10.029 | | 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 712552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1411.502 E(kin)=8874.513 temperature=497.367 | | Etotal =-10286.014 grad(E)=35.614 E(BOND)=2786.718 E(ANGL)=2476.023 | | E(DIHE)=2922.046 E(IMPR)=245.308 E(VDW )=433.627 E(ELEC)=-19242.480 | | E(HARM)=0.000 E(CDIH)=21.551 E(NCS )=0.000 E(NOE )=71.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1499.221 E(kin)=8896.730 temperature=498.612 | | Etotal =-10395.951 grad(E)=35.337 E(BOND)=2820.606 E(ANGL)=2445.761 | | E(DIHE)=2913.999 E(IMPR)=231.084 E(VDW )=432.661 E(ELEC)=-19342.785 | | E(HARM)=0.000 E(CDIH)=22.307 E(NCS )=0.000 E(NOE )=80.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.280 E(kin)=48.381 temperature=2.711 | | Etotal =74.468 grad(E)=0.352 E(BOND)=43.261 E(ANGL)=44.868 | | E(DIHE)=10.223 E(IMPR)=4.664 E(VDW )=28.471 E(ELEC)=56.604 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=6.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1526.684 E(kin)=8912.041 temperature=499.470 | | Etotal =-10438.725 grad(E)=35.297 E(BOND)=2809.654 E(ANGL)=2455.293 | | E(DIHE)=2927.790 E(IMPR)=235.024 E(VDW )=416.260 E(ELEC)=-19381.260 | | E(HARM)=0.000 E(CDIH)=23.567 E(NCS )=0.000 E(NOE )=74.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=63.435 E(kin)=59.211 temperature=3.318 | | Etotal =88.397 grad(E)=0.287 E(BOND)=38.876 E(ANGL)=50.029 | | E(DIHE)=34.034 E(IMPR)=10.936 E(VDW )=41.296 E(ELEC)=71.689 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=10.114 | | 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 711247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1534.706 E(kin)=8894.892 temperature=498.509 | | Etotal =-10429.598 grad(E)=35.510 E(BOND)=2830.521 E(ANGL)=2432.361 | | E(DIHE)=2913.764 E(IMPR)=228.492 E(VDW )=321.979 E(ELEC)=-19249.554 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=73.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1407.186 E(kin)=8937.248 temperature=500.883 | | Etotal =-10344.434 grad(E)=35.413 E(BOND)=2815.044 E(ANGL)=2460.983 | | E(DIHE)=2905.282 E(IMPR)=234.175 E(VDW )=364.316 E(ELEC)=-19218.157 | | E(HARM)=0.000 E(CDIH)=23.069 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.293 E(kin)=55.877 temperature=3.132 | | Etotal =84.830 grad(E)=0.230 E(BOND)=36.651 E(ANGL)=48.769 | | E(DIHE)=8.327 E(IMPR)=6.161 E(VDW )=34.591 E(ELEC)=39.009 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1486.851 E(kin)=8920.443 temperature=499.941 | | Etotal =-10407.295 grad(E)=35.336 E(BOND)=2811.451 E(ANGL)=2457.190 | | E(DIHE)=2920.287 E(IMPR)=234.741 E(VDW )=398.945 E(ELEC)=-19326.892 | | E(HARM)=0.000 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=73.583 | | 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 150 steps ----------------------- | E(kin)+E(total)=82.265 E(kin)=59.323 temperature=3.325 | | Etotal =97.897 grad(E)=0.275 E(BOND)=38.234 E(ANGL)=49.685 | | E(DIHE)=30.131 E(IMPR)=9.620 E(VDW )=46.210 E(ELEC)=99.222 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=9.377 | | 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 710074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1543.152 E(kin)=8892.158 temperature=498.356 | | Etotal =-10435.310 grad(E)=35.701 E(BOND)=2815.014 E(ANGL)=2525.918 | | E(DIHE)=2909.259 E(IMPR)=225.146 E(VDW )=350.924 E(ELEC)=-19367.406 | | E(HARM)=0.000 E(CDIH)=22.306 E(NCS )=0.000 E(NOE )=83.531 | | 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)=-1548.777 E(kin)=8923.460 temperature=500.110 | | Etotal =-10472.237 grad(E)=35.279 E(BOND)=2796.462 E(ANGL)=2460.546 | | E(DIHE)=2898.888 E(IMPR)=228.409 E(VDW )=323.367 E(ELEC)=-19278.530 | | E(HARM)=0.000 E(CDIH)=19.621 E(NCS )=0.000 E(NOE )=78.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.195 E(kin)=46.987 temperature=2.633 | | Etotal =50.432 grad(E)=0.322 E(BOND)=39.550 E(ANGL)=39.741 | | E(DIHE)=12.617 E(IMPR)=5.356 E(VDW )=17.848 E(ELEC)=49.055 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1502.333 E(kin)=8921.198 temperature=499.983 | | Etotal =-10423.530 grad(E)=35.322 E(BOND)=2807.703 E(ANGL)=2458.029 | | E(DIHE)=2914.937 E(IMPR)=233.158 E(VDW )=380.050 E(ELEC)=-19314.802 | | E(HARM)=0.000 E(CDIH)=22.456 E(NCS )=0.000 E(NOE )=74.937 | | 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 200 steps ----------------------- | E(kin)+E(total)=76.607 E(kin)=56.508 temperature=3.167 | | Etotal =92.814 grad(E)=0.289 E(BOND)=39.109 E(ANGL)=47.417 | | E(DIHE)=28.400 E(IMPR)=9.171 E(VDW )=52.461 E(ELEC)=91.782 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=8.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.06217 0.05173 -0.03062 ang. mom. [amu A/ps] : -11646.06030-203447.50672 -17775.55016 kin. ener. [Kcal/mol] : 2.67507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1772.361 E(kin)=8553.599 temperature=479.382 | | Etotal =-10325.959 grad(E)=35.230 E(BOND)=2764.491 E(ANGL)=2595.733 | | E(DIHE)=2909.259 E(IMPR)=315.204 E(VDW )=350.924 E(ELEC)=-19367.406 | | E(HARM)=0.000 E(CDIH)=22.306 E(NCS )=0.000 E(NOE )=83.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2313.108 E(kin)=8486.585 temperature=475.626 | | Etotal =-10799.693 grad(E)=34.848 E(BOND)=2688.583 E(ANGL)=2378.357 | | E(DIHE)=2879.648 E(IMPR)=284.221 E(VDW )=264.472 E(ELEC)=-19391.383 | | E(HARM)=0.000 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=83.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2096.874 E(kin)=8541.109 temperature=478.682 | | Etotal =-10637.984 grad(E)=34.939 E(BOND)=2718.618 E(ANGL)=2432.589 | | E(DIHE)=2887.385 E(IMPR)=273.966 E(VDW )=309.836 E(ELEC)=-19355.089 | | E(HARM)=0.000 E(CDIH)=19.364 E(NCS )=0.000 E(NOE )=75.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.402 E(kin)=53.604 temperature=3.004 | | Etotal =155.105 grad(E)=0.235 E(BOND)=43.506 E(ANGL)=66.606 | | E(DIHE)=12.551 E(IMPR)=20.159 E(VDW )=43.068 E(ELEC)=32.668 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=11.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 709096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2272.153 E(kin)=8375.117 temperature=469.379 | | Etotal =-10647.270 grad(E)=34.965 E(BOND)=2678.482 E(ANGL)=2465.424 | | E(DIHE)=2896.343 E(IMPR)=275.587 E(VDW )=504.254 E(ELEC)=-19554.959 | | E(HARM)=0.000 E(CDIH)=18.680 E(NCS )=0.000 E(NOE )=68.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2379.050 E(kin)=8467.760 temperature=474.571 | | Etotal =-10846.810 grad(E)=34.582 E(BOND)=2678.551 E(ANGL)=2361.928 | | E(DIHE)=2895.228 E(IMPR)=259.055 E(VDW )=346.142 E(ELEC)=-19482.822 | | E(HARM)=0.000 E(CDIH)=21.353 E(NCS )=0.000 E(NOE )=73.756 | | 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)=45.447 E(kin)=59.246 temperature=3.320 | | Etotal =79.953 grad(E)=0.272 E(BOND)=30.603 E(ANGL)=46.462 | | E(DIHE)=10.436 E(IMPR)=12.305 E(VDW )=78.256 E(ELEC)=61.146 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2237.962 E(kin)=8504.435 temperature=476.626 | | Etotal =-10742.397 grad(E)=34.761 E(BOND)=2698.584 E(ANGL)=2397.259 | | E(DIHE)=2891.306 E(IMPR)=266.510 E(VDW )=327.989 E(ELEC)=-19418.956 | | E(HARM)=0.000 E(CDIH)=20.358 E(NCS )=0.000 E(NOE )=74.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.300 E(kin)=67.356 temperature=3.775 | | Etotal =161.639 grad(E)=0.311 E(BOND)=42.615 E(ANGL)=67.423 | | E(DIHE)=12.190 E(IMPR)=18.289 E(VDW )=65.719 E(ELEC)=80.511 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=9.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2302.498 E(kin)=8549.043 temperature=479.126 | | Etotal =-10851.541 grad(E)=34.503 E(BOND)=2670.765 E(ANGL)=2308.027 | | E(DIHE)=2884.521 E(IMPR)=279.401 E(VDW )=465.339 E(ELEC)=-19538.781 | | E(HARM)=0.000 E(CDIH)=21.158 E(NCS )=0.000 E(NOE )=58.029 | | 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)=-2296.111 E(kin)=8483.102 temperature=475.431 | | Etotal =-10779.214 grad(E)=34.694 E(BOND)=2703.258 E(ANGL)=2384.860 | | E(DIHE)=2885.944 E(IMPR)=266.298 E(VDW )=459.507 E(ELEC)=-19573.425 | | E(HARM)=0.000 E(CDIH)=20.298 E(NCS )=0.000 E(NOE )=74.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.620 E(kin)=63.479 temperature=3.558 | | Etotal =70.439 grad(E)=0.356 E(BOND)=38.257 E(ANGL)=37.556 | | E(DIHE)=12.151 E(IMPR)=12.787 E(VDW )=27.790 E(ELEC)=31.789 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2257.345 E(kin)=8497.324 temperature=476.228 | | Etotal =-10754.669 grad(E)=34.738 E(BOND)=2700.142 E(ANGL)=2393.126 | | E(DIHE)=2889.519 E(IMPR)=266.439 E(VDW )=371.828 E(ELEC)=-19470.446 | | E(HARM)=0.000 E(CDIH)=20.338 E(NCS )=0.000 E(NOE )=74.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.674 E(kin)=66.849 temperature=3.747 | | Etotal =139.187 grad(E)=0.328 E(BOND)=41.272 E(ANGL)=59.455 | | E(DIHE)=12.437 E(IMPR)=16.659 E(VDW )=83.549 E(ELEC)=99.802 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2493.148 E(kin)=8457.592 temperature=474.001 | | Etotal =-10950.739 grad(E)=34.361 E(BOND)=2702.043 E(ANGL)=2289.086 | | E(DIHE)=2879.121 E(IMPR)=262.021 E(VDW )=409.406 E(ELEC)=-19584.215 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=75.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.184 E(kin)=8495.773 temperature=476.141 | | Etotal =-10903.956 grad(E)=34.626 E(BOND)=2697.414 E(ANGL)=2341.354 | | E(DIHE)=2885.871 E(IMPR)=259.421 E(VDW )=445.442 E(ELEC)=-19621.585 | | E(HARM)=0.000 E(CDIH)=20.009 E(NCS )=0.000 E(NOE )=68.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.676 E(kin)=45.966 temperature=2.576 | | Etotal =70.160 grad(E)=0.255 E(BOND)=33.603 E(ANGL)=38.286 | | E(DIHE)=9.349 E(IMPR)=6.593 E(VDW )=23.288 E(ELEC)=31.093 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=10.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2295.055 E(kin)=8496.936 temperature=476.206 | | Etotal =-10791.991 grad(E)=34.710 E(BOND)=2699.460 E(ANGL)=2380.183 | | E(DIHE)=2888.607 E(IMPR)=264.685 E(VDW )=390.232 E(ELEC)=-19508.230 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=72.817 | | 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 200 steps ----------------------- | E(kin)+E(total)=154.184 E(kin)=62.292 temperature=3.491 | | Etotal =141.206 grad(E)=0.315 E(BOND)=39.512 E(ANGL)=59.331 | | E(DIHE)=11.847 E(IMPR)=15.107 E(VDW )=79.919 E(ELEC)=109.523 | | E(HARM)=0.000 E(CDIH)=5.245 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.04719 0.00690 -0.01470 ang. mom. [amu A/ps] : 112732.18992 -36432.79649-101574.74455 kin. ener. [Kcal/mol] : 0.89093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2759.892 E(kin)=8071.106 temperature=452.340 | | Etotal =-10830.997 grad(E)=33.993 E(BOND)=2657.046 E(ANGL)=2349.016 | | E(DIHE)=2879.121 E(IMPR)=366.829 E(VDW )=409.406 E(ELEC)=-19584.215 | | E(HARM)=0.000 E(CDIH)=16.430 E(NCS )=0.000 E(NOE )=75.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3151.179 E(kin)=8023.814 temperature=449.690 | | Etotal =-11174.992 grad(E)=33.478 E(BOND)=2601.044 E(ANGL)=2219.603 | | E(DIHE)=2887.934 E(IMPR)=291.322 E(VDW )=416.619 E(ELEC)=-19690.735 | | E(HARM)=0.000 E(CDIH)=26.257 E(NCS )=0.000 E(NOE )=72.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3039.557 E(kin)=8076.237 temperature=452.628 | | Etotal =-11115.794 grad(E)=33.551 E(BOND)=2623.110 E(ANGL)=2232.492 | | E(DIHE)=2886.195 E(IMPR)=304.545 E(VDW )=406.675 E(ELEC)=-19653.205 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=66.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.297 E(kin)=58.058 temperature=3.254 | | Etotal =94.283 grad(E)=0.262 E(BOND)=43.261 E(ANGL)=50.421 | | E(DIHE)=9.765 E(IMPR)=22.508 E(VDW )=16.135 E(ELEC)=39.927 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=6.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3179.133 E(kin)=7954.726 temperature=445.818 | | Etotal =-11133.859 grad(E)=33.598 E(BOND)=2584.075 E(ANGL)=2266.393 | | E(DIHE)=2898.184 E(IMPR)=277.876 E(VDW )=473.171 E(ELEC)=-19728.458 | | E(HARM)=0.000 E(CDIH)=18.791 E(NCS )=0.000 E(NOE )=76.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3186.384 E(kin)=8031.544 temperature=450.123 | | Etotal =-11217.928 grad(E)=33.410 E(BOND)=2602.278 E(ANGL)=2205.187 | | E(DIHE)=2883.284 E(IMPR)=285.333 E(VDW )=395.289 E(ELEC)=-19683.113 | | E(HARM)=0.000 E(CDIH)=19.357 E(NCS )=0.000 E(NOE )=74.456 | | 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)=15.151 E(kin)=34.307 temperature=1.923 | | Etotal =34.077 grad(E)=0.176 E(BOND)=32.270 E(ANGL)=31.101 | | E(DIHE)=6.696 E(IMPR)=8.340 E(VDW )=35.384 E(ELEC)=27.256 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3112.971 E(kin)=8053.890 temperature=451.376 | | Etotal =-11166.861 grad(E)=33.480 E(BOND)=2612.694 E(ANGL)=2218.840 | | E(DIHE)=2884.740 E(IMPR)=294.939 E(VDW )=400.982 E(ELEC)=-19668.159 | | E(HARM)=0.000 E(CDIH)=18.767 E(NCS )=0.000 E(NOE )=70.337 | | 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 100 steps ----------------------- | E(kin)+E(total)=112.340 E(kin)=52.661 temperature=2.951 | | Etotal =87.368 grad(E)=0.234 E(BOND)=39.559 E(ANGL)=44.059 | | E(DIHE)=8.498 E(IMPR)=19.502 E(VDW )=28.082 E(ELEC)=37.312 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=7.698 | | 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 712863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3396.286 E(kin)=8066.573 temperature=452.086 | | Etotal =-11462.859 grad(E)=33.105 E(BOND)=2593.392 E(ANGL)=2171.036 | | E(DIHE)=2892.204 E(IMPR)=285.291 E(VDW )=406.439 E(ELEC)=-19908.675 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=80.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3261.036 E(kin)=8058.909 temperature=451.657 | | Etotal =-11319.945 grad(E)=33.278 E(BOND)=2600.146 E(ANGL)=2196.743 | | E(DIHE)=2874.726 E(IMPR)=278.578 E(VDW )=431.795 E(ELEC)=-19793.944 | | E(HARM)=0.000 E(CDIH)=18.173 E(NCS )=0.000 E(NOE )=73.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.057 E(kin)=36.454 temperature=2.043 | | Etotal =92.159 grad(E)=0.210 E(BOND)=33.534 E(ANGL)=29.895 | | E(DIHE)=8.378 E(IMPR)=8.935 E(VDW )=21.031 E(ELEC)=56.168 | | E(HARM)=0.000 E(CDIH)=3.768 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3162.326 E(kin)=8055.563 temperature=451.469 | | Etotal =-11217.889 grad(E)=33.413 E(BOND)=2608.511 E(ANGL)=2211.474 | | E(DIHE)=2881.402 E(IMPR)=289.485 E(VDW )=411.253 E(ELEC)=-19710.087 | | E(HARM)=0.000 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=71.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.759 E(kin)=47.931 temperature=2.686 | | Etotal =114.576 grad(E)=0.245 E(BOND)=38.120 E(ANGL)=41.238 | | E(DIHE)=9.686 E(IMPR)=18.430 E(VDW )=29.735 E(ELEC)=74.133 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=7.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3441.694 E(kin)=8037.587 temperature=450.462 | | Etotal =-11479.282 grad(E)=32.881 E(BOND)=2564.530 E(ANGL)=2238.965 | | E(DIHE)=2896.101 E(IMPR)=305.880 E(VDW )=535.730 E(ELEC)=-20109.393 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=77.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3442.161 E(kin)=8033.921 temperature=450.257 | | Etotal =-11476.083 grad(E)=33.043 E(BOND)=2578.504 E(ANGL)=2205.221 | | E(DIHE)=2877.561 E(IMPR)=298.957 E(VDW )=436.069 E(ELEC)=-19967.768 | | E(HARM)=0.000 E(CDIH)=19.272 E(NCS )=0.000 E(NOE )=76.100 | | 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)=23.966 E(kin)=45.333 temperature=2.541 | | Etotal =48.970 grad(E)=0.290 E(BOND)=36.791 E(ANGL)=35.373 | | E(DIHE)=7.525 E(IMPR)=11.280 E(VDW )=36.582 E(ELEC)=67.231 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=11.581 | | 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)=-3232.285 E(kin)=8050.153 temperature=451.166 | | Etotal =-11282.438 grad(E)=33.320 E(BOND)=2601.009 E(ANGL)=2209.911 | | E(DIHE)=2880.442 E(IMPR)=291.853 E(VDW )=417.457 E(ELEC)=-19774.507 | | E(HARM)=0.000 E(CDIH)=18.745 E(NCS )=0.000 E(NOE )=72.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.215 E(kin)=48.214 temperature=2.702 | | Etotal =151.475 grad(E)=0.303 E(BOND)=39.963 E(ANGL)=39.944 | | E(DIHE)=9.343 E(IMPR)=17.418 E(VDW )=33.364 E(ELEC)=133.048 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=9.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.03495 0.05220 0.01943 ang. mom. [amu A/ps] : 256671.20058 6108.20325-144280.85093 kin. ener. [Kcal/mol] : 1.54669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3712.789 E(kin)=7621.804 temperature=427.160 | | Etotal =-11334.593 grad(E)=32.614 E(BOND)=2522.219 E(ANGL)=2303.612 | | E(DIHE)=2896.101 E(IMPR)=428.233 E(VDW )=535.730 E(ELEC)=-20109.393 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=77.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4187.705 E(kin)=7731.048 temperature=433.282 | | Etotal =-11918.753 grad(E)=31.855 E(BOND)=2513.609 E(ANGL)=2038.828 | | E(DIHE)=2890.972 E(IMPR)=305.310 E(VDW )=377.098 E(ELEC)=-20164.999 | | E(HARM)=0.000 E(CDIH)=19.610 E(NCS )=0.000 E(NOE )=100.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3988.710 E(kin)=7644.635 temperature=428.439 | | Etotal =-11633.345 grad(E)=32.347 E(BOND)=2490.809 E(ANGL)=2156.656 | | E(DIHE)=2880.984 E(IMPR)=345.507 E(VDW )=414.038 E(ELEC)=-20016.022 | | E(HARM)=0.000 E(CDIH)=19.738 E(NCS )=0.000 E(NOE )=74.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.570 E(kin)=50.099 temperature=2.808 | | Etotal =133.920 grad(E)=0.292 E(BOND)=49.784 E(ANGL)=55.059 | | E(DIHE)=9.626 E(IMPR)=33.270 E(VDW )=30.100 E(ELEC)=54.383 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=10.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 715078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4229.870 E(kin)=7550.306 temperature=423.153 | | Etotal =-11780.177 grad(E)=31.813 E(BOND)=2473.122 E(ANGL)=2074.476 | | E(DIHE)=2870.619 E(IMPR)=335.097 E(VDW )=514.723 E(ELEC)=-20157.002 | | E(HARM)=0.000 E(CDIH)=26.062 E(NCS )=0.000 E(NOE )=82.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4290.445 E(kin)=7582.863 temperature=424.977 | | Etotal =-11873.308 grad(E)=32.074 E(BOND)=2457.539 E(ANGL)=2070.358 | | E(DIHE)=2868.794 E(IMPR)=310.578 E(VDW )=454.756 E(ELEC)=-20130.920 | | E(HARM)=0.000 E(CDIH)=20.413 E(NCS )=0.000 E(NOE )=75.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.926 E(kin)=59.294 temperature=3.323 | | Etotal =64.865 grad(E)=0.333 E(BOND)=45.116 E(ANGL)=40.190 | | E(DIHE)=9.325 E(IMPR)=6.998 E(VDW )=34.363 E(ELEC)=53.057 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=9.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4139.578 E(kin)=7613.749 temperature=426.708 | | Etotal =-11753.326 grad(E)=32.210 E(BOND)=2474.174 E(ANGL)=2113.507 | | E(DIHE)=2874.889 E(IMPR)=328.043 E(VDW )=434.397 E(ELEC)=-20073.471 | | E(HARM)=0.000 E(CDIH)=20.076 E(NCS )=0.000 E(NOE )=75.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.777 E(kin)=62.983 temperature=3.530 | | Etotal =159.582 grad(E)=0.342 E(BOND)=50.336 E(ANGL)=64.693 | | E(DIHE)=11.268 E(IMPR)=29.714 E(VDW )=38.182 E(ELEC)=78.655 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4395.016 E(kin)=7544.544 temperature=422.830 | | Etotal =-11939.560 grad(E)=31.840 E(BOND)=2519.214 E(ANGL)=2070.868 | | E(DIHE)=2858.191 E(IMPR)=297.181 E(VDW )=570.907 E(ELEC)=-20348.580 | | E(HARM)=0.000 E(CDIH)=23.269 E(NCS )=0.000 E(NOE )=69.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4281.547 E(kin)=7604.073 temperature=426.166 | | Etotal =-11885.620 grad(E)=32.106 E(BOND)=2460.441 E(ANGL)=2073.992 | | E(DIHE)=2872.125 E(IMPR)=314.111 E(VDW )=515.048 E(ELEC)=-20213.159 | | E(HARM)=0.000 E(CDIH)=20.251 E(NCS )=0.000 E(NOE )=71.572 | | 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)=71.903 E(kin)=58.101 temperature=3.256 | | Etotal =93.879 grad(E)=0.371 E(BOND)=48.043 E(ANGL)=42.004 | | E(DIHE)=7.493 E(IMPR)=9.135 E(VDW )=31.870 E(ELEC)=72.605 | | E(HARM)=0.000 E(CDIH)=4.691 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 150 steps ----------------------------- | E(kin)+E(total)=-4186.901 E(kin)=7610.524 temperature=426.527 | | Etotal =-11797.424 grad(E)=32.175 E(BOND)=2469.597 E(ANGL)=2100.335 | | E(DIHE)=2873.968 E(IMPR)=323.399 E(VDW )=461.281 E(ELEC)=-20120.034 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=73.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.021 E(kin)=61.568 temperature=3.451 | | Etotal =154.288 grad(E)=0.355 E(BOND)=50.004 E(ANGL)=61.035 | | E(DIHE)=10.250 E(IMPR)=25.682 E(VDW )=52.497 E(ELEC)=101.083 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4489.077 E(kin)=7580.338 temperature=424.836 | | Etotal =-12069.415 grad(E)=31.953 E(BOND)=2442.695 E(ANGL)=1997.979 | | E(DIHE)=2855.299 E(IMPR)=326.210 E(VDW )=484.469 E(ELEC)=-20299.520 | | E(HARM)=0.000 E(CDIH)=24.677 E(NCS )=0.000 E(NOE )=98.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4454.906 E(kin)=7596.645 temperature=425.750 | | Etotal =-12051.550 grad(E)=31.964 E(BOND)=2444.603 E(ANGL)=2058.664 | | E(DIHE)=2861.970 E(IMPR)=312.046 E(VDW )=495.668 E(ELEC)=-20320.208 | | E(HARM)=0.000 E(CDIH)=21.952 E(NCS )=0.000 E(NOE )=73.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.758 E(kin)=47.194 temperature=2.645 | | Etotal =53.952 grad(E)=0.196 E(BOND)=36.448 E(ANGL)=35.174 | | E(DIHE)=9.209 E(IMPR)=10.086 E(VDW )=31.792 E(ELEC)=45.823 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=10.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4253.902 E(kin)=7607.054 temperature=426.333 | | Etotal =-11860.956 grad(E)=32.123 E(BOND)=2463.348 E(ANGL)=2089.917 | | E(DIHE)=2870.968 E(IMPR)=320.561 E(VDW )=469.878 E(ELEC)=-20170.077 | | E(HARM)=0.000 E(CDIH)=20.589 E(NCS )=0.000 E(NOE )=73.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.288 E(kin)=58.616 temperature=3.285 | | Etotal =175.185 grad(E)=0.335 E(BOND)=48.214 E(ANGL)=58.556 | | E(DIHE)=11.269 E(IMPR)=23.330 E(VDW )=50.412 E(ELEC)=125.305 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=9.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.04523 0.01440 -0.05189 ang. mom. [amu A/ps] : 72431.87633 -65921.79535 305276.44119 kin. ener. [Kcal/mol] : 1.76904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4745.435 E(kin)=7177.345 temperature=402.250 | | Etotal =-11922.780 grad(E)=31.735 E(BOND)=2403.178 E(ANGL)=2053.648 | | E(DIHE)=2855.299 E(IMPR)=456.694 E(VDW )=484.469 E(ELEC)=-20299.520 | | E(HARM)=0.000 E(CDIH)=24.677 E(NCS )=0.000 E(NOE )=98.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5230.223 E(kin)=7235.606 temperature=405.515 | | Etotal =-12465.828 grad(E)=30.901 E(BOND)=2358.815 E(ANGL)=1872.487 | | E(DIHE)=2870.396 E(IMPR)=325.600 E(VDW )=537.400 E(ELEC)=-20528.100 | | E(HARM)=0.000 E(CDIH)=20.840 E(NCS )=0.000 E(NOE )=76.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5005.824 E(kin)=7198.611 temperature=403.442 | | Etotal =-12204.434 grad(E)=31.434 E(BOND)=2411.243 E(ANGL)=1955.453 | | E(DIHE)=2883.960 E(IMPR)=351.002 E(VDW )=482.928 E(ELEC)=-20381.119 | | E(HARM)=0.000 E(CDIH)=20.655 E(NCS )=0.000 E(NOE )=71.443 | | 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)=149.052 E(kin)=34.430 temperature=1.930 | | Etotal =146.833 grad(E)=0.275 E(BOND)=38.026 E(ANGL)=42.578 | | E(DIHE)=13.939 E(IMPR)=33.605 E(VDW )=15.846 E(ELEC)=77.218 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=12.299 | | 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 716436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5394.602 E(kin)=7207.385 temperature=403.934 | | Etotal =-12601.987 grad(E)=30.958 E(BOND)=2418.555 E(ANGL)=1898.213 | | E(DIHE)=2870.218 E(IMPR)=328.258 E(VDW )=626.501 E(ELEC)=-20856.368 | | E(HARM)=0.000 E(CDIH)=20.160 E(NCS )=0.000 E(NOE )=92.476 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5326.467 E(kin)=7156.747 temperature=401.096 | | Etotal =-12483.214 grad(E)=31.096 E(BOND)=2387.413 E(ANGL)=1905.785 | | E(DIHE)=2874.315 E(IMPR)=310.552 E(VDW )=598.862 E(ELEC)=-20651.740 | | E(HARM)=0.000 E(CDIH)=17.916 E(NCS )=0.000 E(NOE )=73.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.922 E(kin)=41.217 temperature=2.310 | | Etotal =73.439 grad(E)=0.224 E(BOND)=33.193 E(ANGL)=31.645 | | E(DIHE)=7.870 E(IMPR)=8.827 E(VDW )=25.807 E(ELEC)=80.169 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=8.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5166.145 E(kin)=7177.679 temperature=402.269 | | Etotal =-12343.824 grad(E)=31.265 E(BOND)=2399.328 E(ANGL)=1930.619 | | E(DIHE)=2879.137 E(IMPR)=330.777 E(VDW )=540.895 E(ELEC)=-20516.430 | | E(HARM)=0.000 E(CDIH)=19.285 E(NCS )=0.000 E(NOE )=72.564 | | 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 100 steps ----------------------- | E(kin)+E(total)=196.954 E(kin)=43.362 temperature=2.430 | | Etotal =181.400 grad(E)=0.302 E(BOND)=37.628 E(ANGL)=44.988 | | E(DIHE)=12.303 E(IMPR)=31.823 E(VDW )=61.795 E(ELEC)=156.536 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=10.760 | | 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 718501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5578.834 E(kin)=7117.009 temperature=398.869 | | Etotal =-12695.844 grad(E)=30.707 E(BOND)=2381.740 E(ANGL)=1936.438 | | E(DIHE)=2889.594 E(IMPR)=304.479 E(VDW )=734.904 E(ELEC)=-21030.243 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=72.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5471.397 E(kin)=7157.165 temperature=401.119 | | Etotal =-12628.562 grad(E)=30.984 E(BOND)=2377.337 E(ANGL)=1913.481 | | E(DIHE)=2877.629 E(IMPR)=308.516 E(VDW )=654.811 E(ELEC)=-20855.121 | | E(HARM)=0.000 E(CDIH)=18.021 E(NCS )=0.000 E(NOE )=76.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.562 E(kin)=39.720 temperature=2.226 | | Etotal =61.543 grad(E)=0.183 E(BOND)=39.326 E(ANGL)=38.429 | | E(DIHE)=6.699 E(IMPR)=9.406 E(VDW )=44.825 E(ELEC)=89.028 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5267.896 E(kin)=7170.841 temperature=401.886 | | Etotal =-12438.737 grad(E)=31.171 E(BOND)=2391.998 E(ANGL)=1924.906 | | E(DIHE)=2878.635 E(IMPR)=323.357 E(VDW )=578.867 E(ELEC)=-20629.327 | | E(HARM)=0.000 E(CDIH)=18.864 E(NCS )=0.000 E(NOE )=73.963 | | 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 150 steps ----------------------- | E(kin)+E(total)=217.254 E(kin)=43.277 temperature=2.425 | | Etotal =203.019 grad(E)=0.299 E(BOND)=39.584 E(ANGL)=43.667 | | E(DIHE)=10.788 E(IMPR)=28.543 E(VDW )=78.098 E(ELEC)=210.878 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=10.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5679.951 E(kin)=7204.589 temperature=403.777 | | Etotal =-12884.540 grad(E)=30.522 E(BOND)=2294.264 E(ANGL)=1922.248 | | E(DIHE)=2895.072 E(IMPR)=327.453 E(VDW )=614.725 E(ELEC)=-21035.170 | | E(HARM)=0.000 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=84.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5621.906 E(kin)=7152.106 temperature=400.836 | | Etotal =-12774.012 grad(E)=30.794 E(BOND)=2359.977 E(ANGL)=1906.884 | | E(DIHE)=2887.882 E(IMPR)=310.626 E(VDW )=697.727 E(ELEC)=-21021.719 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=69.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.521 E(kin)=41.466 temperature=2.324 | | Etotal =62.399 grad(E)=0.204 E(BOND)=33.607 E(ANGL)=41.031 | | E(DIHE)=6.713 E(IMPR)=12.922 E(VDW )=46.377 E(ELEC)=33.928 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=8.658 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5356.399 E(kin)=7166.157 temperature=401.623 | | Etotal =-12522.556 grad(E)=31.077 E(BOND)=2383.992 E(ANGL)=1920.401 | | E(DIHE)=2880.947 E(IMPR)=320.174 E(VDW )=608.582 E(ELEC)=-20727.425 | | E(HARM)=0.000 E(CDIH)=17.912 E(NCS )=0.000 E(NOE )=72.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.849 E(kin)=43.593 temperature=2.443 | | Etotal =230.136 grad(E)=0.323 E(BOND)=40.617 E(ANGL)=43.725 | | E(DIHE)=10.705 E(IMPR)=26.138 E(VDW )=88.097 E(ELEC)=250.019 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=10.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00997 0.00346 -0.00006 ang. mom. [amu A/ps] : 122456.88149 4984.71136 -54869.42627 kin. ener. [Kcal/mol] : 0.03988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6009.295 E(kin)=6728.468 temperature=377.093 | | Etotal =-12737.762 grad(E)=30.391 E(BOND)=2258.230 E(ANGL)=1974.078 | | E(DIHE)=2895.072 E(IMPR)=458.434 E(VDW )=614.725 E(ELEC)=-21035.170 | | E(HARM)=0.000 E(CDIH)=12.174 E(NCS )=0.000 E(NOE )=84.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6367.320 E(kin)=6676.053 temperature=374.156 | | Etotal =-13043.373 grad(E)=30.395 E(BOND)=2367.002 E(ANGL)=1783.433 | | E(DIHE)=2886.064 E(IMPR)=303.025 E(VDW )=670.955 E(ELEC)=-21141.191 | | E(HARM)=0.000 E(CDIH)=15.211 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6222.778 E(kin)=6735.441 temperature=377.484 | | Etotal =-12958.219 grad(E)=30.227 E(BOND)=2309.298 E(ANGL)=1829.641 | | E(DIHE)=2885.402 E(IMPR)=344.627 E(VDW )=609.503 E(ELEC)=-21020.079 | | E(HARM)=0.000 E(CDIH)=15.216 E(NCS )=0.000 E(NOE )=68.172 | | 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)=109.699 E(kin)=39.709 temperature=2.225 | | Etotal =101.776 grad(E)=0.317 E(BOND)=48.869 E(ANGL)=52.311 | | E(DIHE)=6.016 E(IMPR)=31.136 E(VDW )=35.245 E(ELEC)=53.649 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6489.827 E(kin)=6730.622 temperature=377.214 | | Etotal =-13220.450 grad(E)=30.182 E(BOND)=2283.882 E(ANGL)=1797.090 | | E(DIHE)=2866.385 E(IMPR)=315.680 E(VDW )=731.957 E(ELEC)=-21310.903 | | E(HARM)=0.000 E(CDIH)=15.127 E(NCS )=0.000 E(NOE )=80.332 | | 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)=-6426.464 E(kin)=6707.539 temperature=375.920 | | Etotal =-13134.003 grad(E)=30.020 E(BOND)=2290.268 E(ANGL)=1781.135 | | E(DIHE)=2878.476 E(IMPR)=309.539 E(VDW )=706.318 E(ELEC)=-21193.038 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=77.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.758 E(kin)=33.014 temperature=1.850 | | Etotal =52.213 grad(E)=0.259 E(BOND)=36.079 E(ANGL)=35.407 | | E(DIHE)=10.676 E(IMPR)=7.577 E(VDW )=21.635 E(ELEC)=51.538 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=4.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6324.621 E(kin)=6721.490 temperature=376.702 | | Etotal =-13046.111 grad(E)=30.123 E(BOND)=2299.783 E(ANGL)=1805.388 | | E(DIHE)=2881.939 E(IMPR)=327.083 E(VDW )=657.911 E(ELEC)=-21106.558 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=72.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.493 E(kin)=39.089 temperature=2.191 | | Etotal =119.446 grad(E)=0.307 E(BOND)=43.994 E(ANGL)=50.826 | | E(DIHE)=9.331 E(IMPR)=28.657 E(VDW )=56.555 E(ELEC)=101.222 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=8.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 724224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6532.830 E(kin)=6708.155 temperature=375.955 | | Etotal =-13240.985 grad(E)=30.083 E(BOND)=2299.009 E(ANGL)=1830.264 | | E(DIHE)=2866.910 E(IMPR)=300.790 E(VDW )=666.831 E(ELEC)=-21286.705 | | E(HARM)=0.000 E(CDIH)=20.549 E(NCS )=0.000 E(NOE )=61.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6529.570 E(kin)=6696.110 temperature=375.280 | | Etotal =-13225.680 grad(E)=29.953 E(BOND)=2279.476 E(ANGL)=1786.374 | | E(DIHE)=2860.949 E(IMPR)=307.454 E(VDW )=712.833 E(ELEC)=-21265.410 | | E(HARM)=0.000 E(CDIH)=17.579 E(NCS )=0.000 E(NOE )=75.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.101 E(kin)=37.477 temperature=2.100 | | Etotal =38.396 grad(E)=0.268 E(BOND)=27.553 E(ANGL)=41.129 | | E(DIHE)=4.793 E(IMPR)=11.842 E(VDW )=32.249 E(ELEC)=36.760 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=7.729 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6392.938 E(kin)=6713.030 temperature=376.228 | | Etotal =-13105.968 grad(E)=30.066 E(BOND)=2293.014 E(ANGL)=1799.050 | | E(DIHE)=2874.943 E(IMPR)=320.540 E(VDW )=676.218 E(ELEC)=-21159.509 | | E(HARM)=0.000 E(CDIH)=16.274 E(NCS )=0.000 E(NOE )=73.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.058 E(kin)=40.373 temperature=2.263 | | Etotal =131.029 grad(E)=0.306 E(BOND)=40.436 E(ANGL)=48.645 | | E(DIHE)=12.791 E(IMPR)=26.074 E(VDW )=56.118 E(ELEC)=113.528 | | E(HARM)=0.000 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6600.678 E(kin)=6684.220 temperature=374.613 | | Etotal =-13284.897 grad(E)=29.652 E(BOND)=2308.775 E(ANGL)=1778.191 | | E(DIHE)=2872.098 E(IMPR)=342.291 E(VDW )=752.398 E(ELEC)=-21417.398 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=67.116 | | 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)=-6559.555 E(kin)=6697.264 temperature=375.344 | | Etotal =-13256.820 grad(E)=29.917 E(BOND)=2276.947 E(ANGL)=1778.944 | | E(DIHE)=2876.414 E(IMPR)=327.431 E(VDW )=737.473 E(ELEC)=-21345.990 | | E(HARM)=0.000 E(CDIH)=17.600 E(NCS )=0.000 E(NOE )=74.362 | | 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)=25.489 E(kin)=43.581 temperature=2.442 | | Etotal =50.558 grad(E)=0.309 E(BOND)=34.198 E(ANGL)=30.608 | | E(DIHE)=4.787 E(IMPR)=14.957 E(VDW )=30.377 E(ELEC)=60.743 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6434.592 E(kin)=6709.089 temperature=376.007 | | Etotal =-13143.681 grad(E)=30.029 E(BOND)=2288.998 E(ANGL)=1794.023 | | E(DIHE)=2875.310 E(IMPR)=322.263 E(VDW )=691.532 E(ELEC)=-21206.129 | | E(HARM)=0.000 E(CDIH)=16.605 E(NCS )=0.000 E(NOE )=73.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.680 E(kin)=41.760 temperature=2.340 | | Etotal =133.350 grad(E)=0.313 E(BOND)=39.586 E(ANGL)=45.659 | | E(DIHE)=11.351 E(IMPR)=23.973 E(VDW )=57.412 E(ELEC)=130.802 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=7.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.01617 0.06633 0.03576 ang. mom. [amu A/ps] :-387812.54447 -6019.14010 -2299.91051 kin. ener. [Kcal/mol] : 2.12441 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6934.456 E(kin)=6200.622 temperature=347.510 | | Etotal =-13135.078 grad(E)=29.579 E(BOND)=2270.836 E(ANGL)=1829.033 | | E(DIHE)=2872.098 E(IMPR)=479.207 E(VDW )=752.398 E(ELEC)=-21417.398 | | E(HARM)=0.000 E(CDIH)=11.632 E(NCS )=0.000 E(NOE )=67.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7308.246 E(kin)=6234.956 temperature=349.435 | | Etotal =-13543.201 grad(E)=29.473 E(BOND)=2173.206 E(ANGL)=1789.982 | | E(DIHE)=2871.667 E(IMPR)=326.171 E(VDW )=753.135 E(ELEC)=-21542.034 | | E(HARM)=0.000 E(CDIH)=14.029 E(NCS )=0.000 E(NOE )=70.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7197.762 E(kin)=6291.739 temperature=352.617 | | Etotal =-13489.501 grad(E)=29.386 E(BOND)=2184.054 E(ANGL)=1786.330 | | E(DIHE)=2875.531 E(IMPR)=348.949 E(VDW )=724.113 E(ELEC)=-21495.586 | | E(HARM)=0.000 E(CDIH)=16.486 E(NCS )=0.000 E(NOE )=70.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.039 E(kin)=66.928 temperature=3.751 | | Etotal =129.596 grad(E)=0.323 E(BOND)=43.876 E(ANGL)=34.561 | | E(DIHE)=8.315 E(IMPR)=34.227 E(VDW )=17.404 E(ELEC)=48.496 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=5.350 | | 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 727979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7506.689 E(kin)=6298.202 temperature=352.979 | | Etotal =-13804.890 grad(E)=29.028 E(BOND)=2163.376 E(ANGL)=1671.529 | | E(DIHE)=2873.100 E(IMPR)=308.199 E(VDW )=799.859 E(ELEC)=-21710.778 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=76.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7402.371 E(kin)=6271.523 temperature=351.484 | | Etotal =-13673.894 grad(E)=29.199 E(BOND)=2171.199 E(ANGL)=1739.646 | | E(DIHE)=2866.891 E(IMPR)=328.945 E(VDW )=793.682 E(ELEC)=-21664.322 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=74.895 | | 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)=58.430 E(kin)=30.975 temperature=1.736 | | Etotal =67.435 grad(E)=0.149 E(BOND)=33.311 E(ANGL)=37.050 | | E(DIHE)=7.562 E(IMPR)=9.972 E(VDW )=34.015 E(ELEC)=69.820 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=4.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7300.066 E(kin)=6281.631 temperature=352.050 | | Etotal =-13581.697 grad(E)=29.292 E(BOND)=2177.626 E(ANGL)=1762.988 | | E(DIHE)=2871.211 E(IMPR)=338.947 E(VDW )=758.898 E(ELEC)=-21579.954 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=72.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.603 E(kin)=53.119 temperature=2.977 | | Etotal =138.461 grad(E)=0.268 E(BOND)=39.480 E(ANGL)=42.760 | | E(DIHE)=9.046 E(IMPR)=27.120 E(VDW )=44.045 E(ELEC)=103.592 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7646.026 E(kin)=6273.364 temperature=351.587 | | Etotal =-13919.389 grad(E)=28.668 E(BOND)=2119.775 E(ANGL)=1641.675 | | E(DIHE)=2885.538 E(IMPR)=338.186 E(VDW )=796.189 E(ELEC)=-21775.373 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=63.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7566.442 E(kin)=6260.826 temperature=350.884 | | Etotal =-13827.268 grad(E)=28.983 E(BOND)=2144.768 E(ANGL)=1699.931 | | E(DIHE)=2879.968 E(IMPR)=318.091 E(VDW )=776.594 E(ELEC)=-21736.415 | | E(HARM)=0.000 E(CDIH)=17.187 E(NCS )=0.000 E(NOE )=72.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.225 E(kin)=32.889 temperature=1.843 | | Etotal =57.659 grad(E)=0.176 E(BOND)=34.910 E(ANGL)=31.900 | | E(DIHE)=9.613 E(IMPR)=13.744 E(VDW )=26.970 E(ELEC)=32.297 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=4.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7388.858 E(kin)=6274.696 temperature=351.662 | | Etotal =-13663.554 grad(E)=29.189 E(BOND)=2166.674 E(ANGL)=1741.969 | | E(DIHE)=2874.130 E(IMPR)=331.995 E(VDW )=764.797 E(ELEC)=-21632.108 | | E(HARM)=0.000 E(CDIH)=16.281 E(NCS )=0.000 E(NOE )=72.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.164 E(kin)=48.351 temperature=2.710 | | Etotal =165.197 grad(E)=0.282 E(BOND)=41.052 E(ANGL)=49.414 | | E(DIHE)=10.119 E(IMPR)=25.495 E(VDW )=40.067 E(ELEC)=113.762 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=5.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7573.023 E(kin)=6289.127 temperature=352.470 | | Etotal =-13862.149 grad(E)=29.017 E(BOND)=2158.479 E(ANGL)=1698.144 | | E(DIHE)=2859.593 E(IMPR)=324.021 E(VDW )=691.965 E(ELEC)=-21701.833 | | E(HARM)=0.000 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=92.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7597.293 E(kin)=6237.964 temperature=349.603 | | Etotal =-13835.257 grad(E)=28.904 E(BOND)=2138.683 E(ANGL)=1714.700 | | E(DIHE)=2869.035 E(IMPR)=315.929 E(VDW )=721.194 E(ELEC)=-21683.014 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=74.580 | | 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)=27.770 E(kin)=32.625 temperature=1.828 | | Etotal =37.546 grad(E)=0.202 E(BOND)=33.235 E(ANGL)=25.317 | | E(DIHE)=5.417 E(IMPR)=14.738 E(VDW )=39.127 E(ELEC)=50.143 | | E(HARM)=0.000 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7440.967 E(kin)=6265.513 temperature=351.147 | | Etotal =-13706.480 grad(E)=29.118 E(BOND)=2159.676 E(ANGL)=1735.152 | | E(DIHE)=2872.856 E(IMPR)=327.978 E(VDW )=753.896 E(ELEC)=-21644.834 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=73.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.291 E(kin)=47.670 temperature=2.672 | | Etotal =162.320 grad(E)=0.292 E(BOND)=41.073 E(ANGL)=46.163 | | E(DIHE)=9.434 E(IMPR)=24.294 E(VDW )=44.082 E(ELEC)=104.023 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00177 -0.00728 0.01211 ang. mom. [amu A/ps] : 204075.45998 -94062.56218-336024.27356 kin. ener. [Kcal/mol] : 0.07252 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7914.324 E(kin)=5801.446 temperature=325.139 | | Etotal =-13715.770 grad(E)=29.045 E(BOND)=2124.674 E(ANGL)=1748.720 | | E(DIHE)=2859.593 E(IMPR)=453.629 E(VDW )=691.965 E(ELEC)=-21701.833 | | E(HARM)=0.000 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=92.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8463.131 E(kin)=5886.065 temperature=329.881 | | Etotal =-14349.196 grad(E)=27.821 E(BOND)=2077.231 E(ANGL)=1562.298 | | E(DIHE)=2876.969 E(IMPR)=304.645 E(VDW )=893.490 E(ELEC)=-22130.995 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=55.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8254.559 E(kin)=5867.186 temperature=328.823 | | Etotal =-14121.744 grad(E)=28.206 E(BOND)=2091.024 E(ANGL)=1610.350 | | E(DIHE)=2879.548 E(IMPR)=326.314 E(VDW )=814.306 E(ELEC)=-21925.202 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=68.792 | | 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)=160.942 E(kin)=44.623 temperature=2.501 | | Etotal =136.849 grad(E)=0.269 E(BOND)=37.610 E(ANGL)=40.386 | | E(DIHE)=6.924 E(IMPR)=29.800 E(VDW )=83.721 E(ELEC)=140.595 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=10.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8586.182 E(kin)=5737.454 temperature=321.552 | | Etotal =-14323.637 grad(E)=27.901 E(BOND)=2072.998 E(ANGL)=1559.548 | | E(DIHE)=2885.871 E(IMPR)=297.336 E(VDW )=1053.034 E(ELEC)=-22291.817 | | E(HARM)=0.000 E(CDIH)=18.410 E(NCS )=0.000 E(NOE )=80.984 | | 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)=-8562.039 E(kin)=5810.848 temperature=325.666 | | Etotal =-14372.886 grad(E)=27.832 E(BOND)=2058.058 E(ANGL)=1576.248 | | E(DIHE)=2881.146 E(IMPR)=311.854 E(VDW )=921.255 E(ELEC)=-22197.830 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=61.785 | | 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)=35.449 E(kin)=31.790 temperature=1.782 | | Etotal =34.159 grad(E)=0.143 E(BOND)=28.553 E(ANGL)=19.919 | | E(DIHE)=4.089 E(IMPR)=8.217 E(VDW )=53.229 E(ELEC)=73.341 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=8.623 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8408.299 E(kin)=5839.017 temperature=327.244 | | Etotal =-14247.315 grad(E)=28.019 E(BOND)=2074.541 E(ANGL)=1593.299 | | E(DIHE)=2880.347 E(IMPR)=319.084 E(VDW )=867.781 E(ELEC)=-22061.516 | | E(HARM)=0.000 E(CDIH)=13.861 E(NCS )=0.000 E(NOE )=65.288 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.913 E(kin)=47.900 temperature=2.685 | | Etotal =160.360 grad(E)=0.286 E(BOND)=37.237 E(ANGL)=36.120 | | E(DIHE)=5.741 E(IMPR)=23.023 E(VDW )=88.209 E(ELEC)=176.506 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=10.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8643.197 E(kin)=5781.060 temperature=323.996 | | Etotal =-14424.256 grad(E)=28.142 E(BOND)=2075.727 E(ANGL)=1579.282 | | E(DIHE)=2870.609 E(IMPR)=310.115 E(VDW )=824.841 E(ELEC)=-22168.008 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=72.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8591.179 E(kin)=5808.120 temperature=325.513 | | Etotal =-14399.299 grad(E)=27.797 E(BOND)=2064.092 E(ANGL)=1585.458 | | E(DIHE)=2871.527 E(IMPR)=312.282 E(VDW )=895.188 E(ELEC)=-22215.524 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=73.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.855 E(kin)=38.207 temperature=2.141 | | Etotal =60.857 grad(E)=0.187 E(BOND)=35.106 E(ANGL)=21.308 | | E(DIHE)=6.089 E(IMPR)=11.919 E(VDW )=66.372 E(ELEC)=39.178 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8469.259 E(kin)=5828.718 temperature=326.667 | | Etotal =-14297.977 grad(E)=27.945 E(BOND)=2071.058 E(ANGL)=1590.685 | | E(DIHE)=2877.407 E(IMPR)=316.816 E(VDW )=876.917 E(ELEC)=-22112.852 | | E(HARM)=0.000 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=67.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.589 E(kin)=47.205 temperature=2.646 | | Etotal =153.334 grad(E)=0.277 E(BOND)=36.871 E(ANGL)=32.168 | | E(DIHE)=7.185 E(IMPR)=20.273 E(VDW )=82.599 E(ELEC)=162.948 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=9.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8816.904 E(kin)=5818.630 temperature=326.102 | | Etotal =-14635.535 grad(E)=27.454 E(BOND)=2021.076 E(ANGL)=1583.541 | | E(DIHE)=2869.977 E(IMPR)=279.462 E(VDW )=938.459 E(ELEC)=-22404.248 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=66.364 | | 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)=-8733.756 E(kin)=5819.786 temperature=326.167 | | Etotal =-14553.542 grad(E)=27.645 E(BOND)=2039.970 E(ANGL)=1558.635 | | E(DIHE)=2880.822 E(IMPR)=301.982 E(VDW )=862.825 E(ELEC)=-22272.505 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=63.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.683 E(kin)=36.053 temperature=2.021 | | Etotal =54.868 grad(E)=0.284 E(BOND)=27.871 E(ANGL)=21.794 | | E(DIHE)=11.454 E(IMPR)=13.503 E(VDW )=54.069 E(ELEC)=86.710 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8535.383 E(kin)=5826.485 temperature=326.542 | | Etotal =-14361.868 grad(E)=27.870 E(BOND)=2063.286 E(ANGL)=1582.673 | | E(DIHE)=2878.261 E(IMPR)=313.108 E(VDW )=873.394 E(ELEC)=-22152.765 | | E(HARM)=0.000 E(CDIH)=13.311 E(NCS )=0.000 E(NOE )=66.865 | | 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 200 steps ----------------------- | E(kin)+E(total)=195.768 E(kin)=44.846 temperature=2.513 | | Etotal =175.021 grad(E)=0.308 E(BOND)=37.350 E(ANGL)=32.976 | | E(DIHE)=8.585 E(IMPR)=19.877 E(VDW )=76.714 E(ELEC)=163.012 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=8.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00697 -0.03326 0.00673 ang. mom. [amu A/ps] : 114239.62906 7504.20871 -99792.95362 kin. ener. [Kcal/mol] : 0.42930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9141.181 E(kin)=5367.279 temperature=300.806 | | Etotal =-14508.460 grad(E)=27.566 E(BOND)=1991.450 E(ANGL)=1630.488 | | E(DIHE)=2869.977 E(IMPR)=389.216 E(VDW )=938.459 E(ELEC)=-22404.248 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=66.364 | | 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 739415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9579.723 E(kin)=5377.308 temperature=301.368 | | Etotal =-14957.031 grad(E)=26.702 E(BOND)=1894.446 E(ANGL)=1533.839 | | E(DIHE)=2861.777 E(IMPR)=315.993 E(VDW )=843.337 E(ELEC)=-22505.184 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=79.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9453.427 E(kin)=5406.489 temperature=303.004 | | Etotal =-14859.916 grad(E)=26.981 E(BOND)=1954.728 E(ANGL)=1522.297 | | E(DIHE)=2863.007 E(IMPR)=315.684 E(VDW )=874.969 E(ELEC)=-22472.188 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=68.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.342 E(kin)=53.139 temperature=2.978 | | Etotal =110.072 grad(E)=0.323 E(BOND)=38.339 E(ANGL)=24.443 | | E(DIHE)=3.134 E(IMPR)=14.273 E(VDW )=26.562 E(ELEC)=42.542 | | E(HARM)=0.000 E(CDIH)=3.805 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 | ------------------------------------------------------------------------------- NBONDS: found 740263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9639.040 E(kin)=5353.376 temperature=300.027 | | Etotal =-14992.416 grad(E)=26.920 E(BOND)=1981.691 E(ANGL)=1459.584 | | E(DIHE)=2873.199 E(IMPR)=316.284 E(VDW )=908.297 E(ELEC)=-22609.685 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=64.787 | | 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)=-9616.213 E(kin)=5360.512 temperature=300.427 | | Etotal =-14976.725 grad(E)=26.781 E(BOND)=1937.726 E(ANGL)=1498.167 | | E(DIHE)=2873.754 E(IMPR)=314.932 E(VDW )=925.555 E(ELEC)=-22612.464 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=72.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.524 E(kin)=33.197 temperature=1.861 | | Etotal =37.310 grad(E)=0.144 E(BOND)=25.831 E(ANGL)=25.579 | | E(DIHE)=6.253 E(IMPR)=11.661 E(VDW )=34.256 E(ELEC)=51.061 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=5.603 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9534.820 E(kin)=5383.501 temperature=301.715 | | Etotal =-14918.321 grad(E)=26.881 E(BOND)=1946.227 E(ANGL)=1510.232 | | E(DIHE)=2868.380 E(IMPR)=315.308 E(VDW )=900.262 E(ELEC)=-22542.326 | | E(HARM)=0.000 E(CDIH)=13.257 E(NCS )=0.000 E(NOE )=70.339 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.507 E(kin)=49.914 temperature=2.797 | | Etotal =100.822 grad(E)=0.269 E(BOND)=33.776 E(ANGL)=27.775 | | E(DIHE)=7.303 E(IMPR)=13.038 E(VDW )=39.740 E(ELEC)=84.426 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9731.806 E(kin)=5389.728 temperature=302.064 | | Etotal =-15121.534 grad(E)=26.544 E(BOND)=1964.546 E(ANGL)=1439.042 | | E(DIHE)=2875.239 E(IMPR)=283.115 E(VDW )=1022.002 E(ELEC)=-22780.102 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=61.197 | | 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)=-9722.619 E(kin)=5364.332 temperature=300.641 | | Etotal =-15086.951 grad(E)=26.665 E(BOND)=1921.444 E(ANGL)=1467.977 | | E(DIHE)=2873.694 E(IMPR)=295.921 E(VDW )=934.213 E(ELEC)=-22657.726 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=64.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.528 E(kin)=28.136 temperature=1.577 | | Etotal =39.624 grad(E)=0.120 E(BOND)=34.703 E(ANGL)=25.107 | | E(DIHE)=6.891 E(IMPR)=13.916 E(VDW )=45.519 E(ELEC)=48.124 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=4.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9597.419 E(kin)=5377.111 temperature=301.357 | | Etotal =-14974.531 grad(E)=26.809 E(BOND)=1937.966 E(ANGL)=1496.147 | | E(DIHE)=2870.152 E(IMPR)=308.846 E(VDW )=911.579 E(ELEC)=-22580.793 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=68.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.595 E(kin)=44.793 temperature=2.510 | | Etotal =116.701 grad(E)=0.252 E(BOND)=36.035 E(ANGL)=33.484 | | E(DIHE)=7.593 E(IMPR)=16.168 E(VDW )=44.717 E(ELEC)=92.104 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=6.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9781.348 E(kin)=5360.933 temperature=300.450 | | Etotal =-15142.282 grad(E)=26.524 E(BOND)=1933.149 E(ANGL)=1517.087 | | E(DIHE)=2878.407 E(IMPR)=275.340 E(VDW )=937.741 E(ELEC)=-22765.594 | | E(HARM)=0.000 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=68.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9786.159 E(kin)=5358.538 temperature=300.316 | | Etotal =-15144.697 grad(E)=26.586 E(BOND)=1922.260 E(ANGL)=1473.408 | | E(DIHE)=2877.321 E(IMPR)=286.985 E(VDW )=958.191 E(ELEC)=-22736.953 | | E(HARM)=0.000 E(CDIH)=11.955 E(NCS )=0.000 E(NOE )=62.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.998 E(kin)=27.061 temperature=1.517 | | Etotal =30.807 grad(E)=0.113 E(BOND)=30.195 E(ANGL)=34.773 | | E(DIHE)=7.194 E(IMPR)=11.089 E(VDW )=27.911 E(ELEC)=29.422 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=6.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9644.604 E(kin)=5372.468 temperature=301.097 | | Etotal =-15017.072 grad(E)=26.753 E(BOND)=1934.039 E(ANGL)=1490.462 | | E(DIHE)=2871.944 E(IMPR)=303.380 E(VDW )=923.232 E(ELEC)=-22619.833 | | E(HARM)=0.000 E(CDIH)=12.854 E(NCS )=0.000 E(NOE )=66.849 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.219 E(kin)=41.864 temperature=2.346 | | Etotal =126.020 grad(E)=0.245 E(BOND)=35.328 E(ANGL)=35.216 | | E(DIHE)=8.113 E(IMPR)=17.788 E(VDW )=45.846 E(ELEC)=105.599 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.02533 0.01096 0.00163 ang. mom. [amu A/ps] :-152611.22781-185313.85719-444198.83985 kin. ener. [Kcal/mol] : 0.27336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10263.304 E(kin)=4771.888 temperature=267.438 | | Etotal =-15035.193 grad(E)=26.699 E(BOND)=1903.464 E(ANGL)=1562.972 | | E(DIHE)=2878.407 E(IMPR)=366.230 E(VDW )=937.741 E(ELEC)=-22765.594 | | E(HARM)=0.000 E(CDIH)=13.057 E(NCS )=0.000 E(NOE )=68.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10681.225 E(kin)=4910.123 temperature=275.185 | | Etotal =-15591.348 grad(E)=25.507 E(BOND)=1844.984 E(ANGL)=1351.340 | | E(DIHE)=2877.469 E(IMPR)=267.482 E(VDW )=1045.977 E(ELEC)=-23046.377 | | E(HARM)=0.000 E(CDIH)=13.231 E(NCS )=0.000 E(NOE )=54.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10480.785 E(kin)=4959.274 temperature=277.940 | | Etotal =-15440.059 grad(E)=26.074 E(BOND)=1864.740 E(ANGL)=1389.800 | | E(DIHE)=2879.685 E(IMPR)=286.630 E(VDW )=963.706 E(ELEC)=-22906.191 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=69.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.321 E(kin)=49.562 temperature=2.778 | | Etotal =155.691 grad(E)=0.272 E(BOND)=35.604 E(ANGL)=55.755 | | E(DIHE)=7.683 E(IMPR)=22.989 E(VDW )=33.353 E(ELEC)=97.613 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=9.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10695.890 E(kin)=4973.057 temperature=278.712 | | Etotal =-15668.948 grad(E)=25.616 E(BOND)=1847.105 E(ANGL)=1388.290 | | E(DIHE)=2879.526 E(IMPR)=262.771 E(VDW )=1005.048 E(ELEC)=-23135.707 | | E(HARM)=0.000 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=68.350 | | 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)=-10663.049 E(kin)=4910.609 temperature=275.212 | | Etotal =-15573.658 grad(E)=25.888 E(BOND)=1852.058 E(ANGL)=1373.098 | | E(DIHE)=2878.170 E(IMPR)=281.825 E(VDW )=1046.775 E(ELEC)=-23078.692 | | E(HARM)=0.000 E(CDIH)=13.103 E(NCS )=0.000 E(NOE )=60.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.356 E(kin)=35.421 temperature=1.985 | | Etotal =41.827 grad(E)=0.195 E(BOND)=33.013 E(ANGL)=24.412 | | E(DIHE)=4.522 E(IMPR)=12.730 E(VDW )=19.374 E(ELEC)=34.501 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10571.917 E(kin)=4934.942 temperature=276.576 | | Etotal =-15506.859 grad(E)=25.981 E(BOND)=1858.399 E(ANGL)=1381.449 | | E(DIHE)=2878.928 E(IMPR)=284.227 E(VDW )=1005.241 E(ELEC)=-22992.441 | | E(HARM)=0.000 E(CDIH)=12.658 E(NCS )=0.000 E(NOE )=64.682 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.762 E(kin)=49.473 temperature=2.773 | | Etotal =132.124 grad(E)=0.254 E(BOND)=34.913 E(ANGL)=43.841 | | E(DIHE)=6.349 E(IMPR)=18.736 E(VDW )=49.689 E(ELEC)=113.130 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=8.888 | | 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 747855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10798.194 E(kin)=4928.763 temperature=276.230 | | Etotal =-15726.957 grad(E)=25.695 E(BOND)=1846.566 E(ANGL)=1375.862 | | E(DIHE)=2872.857 E(IMPR)=277.612 E(VDW )=1070.493 E(ELEC)=-23247.440 | | E(HARM)=0.000 E(CDIH)=15.604 E(NCS )=0.000 E(NOE )=61.489 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10779.882 E(kin)=4918.879 temperature=275.676 | | Etotal =-15698.761 grad(E)=25.725 E(BOND)=1841.821 E(ANGL)=1366.163 | | E(DIHE)=2877.639 E(IMPR)=277.040 E(VDW )=1007.789 E(ELEC)=-23151.107 | | E(HARM)=0.000 E(CDIH)=12.597 E(NCS )=0.000 E(NOE )=69.297 | | 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)=27.048 E(kin)=28.076 temperature=1.574 | | Etotal =25.784 grad(E)=0.111 E(BOND)=32.463 E(ANGL)=15.752 | | E(DIHE)=3.725 E(IMPR)=11.741 E(VDW )=26.452 E(ELEC)=39.978 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=8.980 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10641.239 E(kin)=4929.587 temperature=276.276 | | Etotal =-15570.826 grad(E)=25.896 E(BOND)=1852.873 E(ANGL)=1376.353 | | E(DIHE)=2878.498 E(IMPR)=281.832 E(VDW )=1006.090 E(ELEC)=-23045.330 | | E(HARM)=0.000 E(CDIH)=12.638 E(NCS )=0.000 E(NOE )=66.220 | | 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 150 steps ----------------------- | E(kin)+E(total)=154.981 E(kin)=44.180 temperature=2.476 | | Etotal =141.573 grad(E)=0.249 E(BOND)=35.000 E(ANGL)=37.630 | | E(DIHE)=5.645 E(IMPR)=17.072 E(VDW )=43.367 E(ELEC)=121.076 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=9.180 | | 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 749966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10913.511 E(kin)=4909.623 temperature=275.157 | | Etotal =-15823.134 grad(E)=25.687 E(BOND)=1835.477 E(ANGL)=1358.622 | | E(DIHE)=2864.248 E(IMPR)=277.793 E(VDW )=1104.988 E(ELEC)=-23345.879 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=73.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10858.049 E(kin)=4921.165 temperature=275.804 | | Etotal =-15779.214 grad(E)=25.644 E(BOND)=1835.198 E(ANGL)=1368.831 | | E(DIHE)=2862.227 E(IMPR)=280.786 E(VDW )=1104.662 E(ELEC)=-23307.108 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=64.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.681 E(kin)=19.994 temperature=1.121 | | Etotal =39.289 grad(E)=0.113 E(BOND)=22.167 E(ANGL)=14.800 | | E(DIHE)=5.730 E(IMPR)=7.429 E(VDW )=14.433 E(ELEC)=46.464 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=3.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10695.441 E(kin)=4927.482 temperature=276.158 | | Etotal =-15622.923 grad(E)=25.833 E(BOND)=1848.454 E(ANGL)=1374.473 | | E(DIHE)=2874.430 E(IMPR)=281.570 E(VDW )=1030.733 E(ELEC)=-23110.774 | | E(HARM)=0.000 E(CDIH)=12.287 E(NCS )=0.000 E(NOE )=65.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.708 E(kin)=39.713 temperature=2.226 | | Etotal =153.494 grad(E)=0.248 E(BOND)=33.168 E(ANGL)=33.576 | | E(DIHE)=9.042 E(IMPR)=15.251 E(VDW )=57.310 E(ELEC)=156.151 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=8.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.01701 0.00885 0.01134 ang. mom. [amu A/ps] :-122677.79313-105839.17215 37388.02284 kin. ener. [Kcal/mol] : 0.17745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11183.045 E(kin)=4537.574 temperature=254.306 | | Etotal =-15720.618 grad(E)=26.074 E(BOND)=1808.059 E(ANGL)=1402.059 | | E(DIHE)=2864.248 E(IMPR)=364.290 E(VDW )=1104.988 E(ELEC)=-23345.879 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=73.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11743.323 E(kin)=4507.533 temperature=252.622 | | Etotal =-16250.857 grad(E)=24.980 E(BOND)=1743.700 E(ANGL)=1277.654 | | E(DIHE)=2873.393 E(IMPR)=265.653 E(VDW )=1102.097 E(ELEC)=-23577.388 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=56.404 | | 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)=-11538.237 E(kin)=4528.416 temperature=253.792 | | Etotal =-16066.652 grad(E)=25.230 E(BOND)=1778.605 E(ANGL)=1306.550 | | E(DIHE)=2863.241 E(IMPR)=274.537 E(VDW )=1124.881 E(ELEC)=-23492.173 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=67.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.537 E(kin)=39.354 temperature=2.206 | | Etotal =139.750 grad(E)=0.256 E(BOND)=28.916 E(ANGL)=37.053 | | E(DIHE)=4.445 E(IMPR)=18.338 E(VDW )=14.360 E(ELEC)=73.479 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11851.704 E(kin)=4457.466 temperature=249.816 | | Etotal =-16309.170 grad(E)=25.065 E(BOND)=1764.708 E(ANGL)=1271.843 | | E(DIHE)=2879.981 E(IMPR)=257.662 E(VDW )=1159.730 E(ELEC)=-23728.814 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=72.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11817.940 E(kin)=4473.600 temperature=250.720 | | Etotal =-16291.540 grad(E)=24.831 E(BOND)=1742.267 E(ANGL)=1252.139 | | E(DIHE)=2879.393 E(IMPR)=263.553 E(VDW )=1120.894 E(ELEC)=-23631.840 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=69.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.441 E(kin)=32.287 temperature=1.809 | | Etotal =33.207 grad(E)=0.208 E(BOND)=24.994 E(ANGL)=26.378 | | E(DIHE)=4.637 E(IMPR)=8.656 E(VDW )=25.733 E(ELEC)=37.868 | | E(HARM)=0.000 E(CDIH)=2.972 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11678.088 E(kin)=4501.008 temperature=252.256 | | Etotal =-16179.096 grad(E)=25.031 E(BOND)=1760.436 E(ANGL)=1279.344 | | E(DIHE)=2871.317 E(IMPR)=269.045 E(VDW )=1122.888 E(ELEC)=-23562.007 | | E(HARM)=0.000 E(CDIH)=11.262 E(NCS )=0.000 E(NOE )=68.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.096 E(kin)=45.241 temperature=2.536 | | Etotal =151.526 grad(E)=0.307 E(BOND)=32.566 E(ANGL)=42.125 | | E(DIHE)=9.266 E(IMPR)=15.355 E(VDW )=20.933 E(ELEC)=91.068 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11864.940 E(kin)=4452.072 temperature=249.514 | | Etotal =-16317.013 grad(E)=24.996 E(BOND)=1753.194 E(ANGL)=1266.834 | | E(DIHE)=2862.688 E(IMPR)=266.789 E(VDW )=1134.406 E(ELEC)=-23680.375 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=69.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11863.687 E(kin)=4462.378 temperature=250.091 | | Etotal =-16326.065 grad(E)=24.740 E(BOND)=1741.320 E(ANGL)=1253.718 | | E(DIHE)=2871.295 E(IMPR)=265.829 E(VDW )=1189.493 E(ELEC)=-23722.710 | | E(HARM)=0.000 E(CDIH)=11.171 E(NCS )=0.000 E(NOE )=63.820 | | 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)=15.149 E(kin)=31.081 temperature=1.742 | | Etotal =34.086 grad(E)=0.268 E(BOND)=28.433 E(ANGL)=21.306 | | E(DIHE)=8.542 E(IMPR)=10.341 E(VDW )=44.416 E(ELEC)=51.820 | | E(HARM)=0.000 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11739.955 E(kin)=4488.131 temperature=251.535 | | Etotal =-16228.086 grad(E)=24.934 E(BOND)=1754.064 E(ANGL)=1270.802 | | E(DIHE)=2871.310 E(IMPR)=267.973 E(VDW )=1145.090 E(ELEC)=-23615.574 | | E(HARM)=0.000 E(CDIH)=11.231 E(NCS )=0.000 E(NOE )=67.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.143 E(kin)=44.924 temperature=2.518 | | Etotal =143.157 grad(E)=0.325 E(BOND)=32.522 E(ANGL)=38.474 | | E(DIHE)=9.031 E(IMPR)=13.969 E(VDW )=43.995 E(ELEC)=110.286 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11873.340 E(kin)=4466.790 temperature=250.339 | | Etotal =-16340.130 grad(E)=24.871 E(BOND)=1730.467 E(ANGL)=1294.904 | | E(DIHE)=2872.650 E(IMPR)=245.060 E(VDW )=1083.011 E(ELEC)=-23637.675 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=62.027 | | 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)=-11889.582 E(kin)=4461.872 temperature=250.063 | | Etotal =-16351.454 grad(E)=24.703 E(BOND)=1731.306 E(ANGL)=1258.597 | | E(DIHE)=2867.561 E(IMPR)=261.791 E(VDW )=1120.440 E(ELEC)=-23665.655 | | E(HARM)=0.000 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=63.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.350 E(kin)=24.868 temperature=1.394 | | Etotal =26.926 grad(E)=0.239 E(BOND)=24.077 E(ANGL)=23.776 | | E(DIHE)=4.301 E(IMPR)=11.463 E(VDW )=25.133 E(ELEC)=23.942 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=6.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11777.361 E(kin)=4481.566 temperature=251.167 | | Etotal =-16258.928 grad(E)=24.876 E(BOND)=1748.374 E(ANGL)=1267.751 | | E(DIHE)=2870.373 E(IMPR)=266.428 E(VDW )=1138.927 E(ELEC)=-23628.095 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=66.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.238 E(kin)=42.397 temperature=2.376 | | Etotal =135.666 grad(E)=0.322 E(BOND)=32.176 E(ANGL)=35.769 | | E(DIHE)=8.272 E(IMPR)=13.651 E(VDW )=41.515 E(ELEC)=98.670 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00263 0.00746 -0.00444 ang. mom. [amu A/ps] : 26279.37665 -22077.42241 -67342.82451 kin. ener. [Kcal/mol] : 0.02945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12194.862 E(kin)=4049.404 temperature=226.947 | | Etotal =-16244.266 grad(E)=25.460 E(BOND)=1705.476 E(ANGL)=1337.092 | | E(DIHE)=2872.650 E(IMPR)=323.728 E(VDW )=1083.011 E(ELEC)=-23637.675 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=62.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12746.950 E(kin)=4040.132 temperature=226.427 | | Etotal =-16787.082 grad(E)=24.453 E(BOND)=1678.006 E(ANGL)=1155.660 | | E(DIHE)=2862.029 E(IMPR)=257.814 E(VDW )=1154.400 E(ELEC)=-23974.081 | | E(HARM)=0.000 E(CDIH)=12.667 E(NCS )=0.000 E(NOE )=66.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12561.412 E(kin)=4082.414 temperature=228.797 | | Etotal =-16643.826 grad(E)=24.435 E(BOND)=1678.883 E(ANGL)=1173.474 | | E(DIHE)=2870.283 E(IMPR)=259.427 E(VDW )=1148.887 E(ELEC)=-23846.862 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=60.646 | | 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)=162.336 E(kin)=46.081 temperature=2.583 | | Etotal =126.744 grad(E)=0.291 E(BOND)=26.433 E(ANGL)=31.237 | | E(DIHE)=6.238 E(IMPR)=14.633 E(VDW )=20.720 E(ELEC)=91.007 | | E(HARM)=0.000 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=5.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12903.348 E(kin)=4048.295 temperature=226.884 | | Etotal =-16951.644 grad(E)=24.025 E(BOND)=1663.237 E(ANGL)=1144.084 | | E(DIHE)=2866.252 E(IMPR)=241.268 E(VDW )=1170.571 E(ELEC)=-24110.483 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=64.616 | | 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)=-12829.093 E(kin)=4033.253 temperature=226.041 | | Etotal =-16862.345 grad(E)=24.085 E(BOND)=1648.621 E(ANGL)=1147.599 | | E(DIHE)=2866.298 E(IMPR)=253.562 E(VDW )=1217.825 E(ELEC)=-24075.171 | | E(HARM)=0.000 E(CDIH)=12.588 E(NCS )=0.000 E(NOE )=66.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.009 E(kin)=27.004 temperature=1.513 | | Etotal =42.834 grad(E)=0.197 E(BOND)=22.789 E(ANGL)=19.343 | | E(DIHE)=5.554 E(IMPR)=9.818 E(VDW )=35.244 E(ELEC)=48.026 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=5.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12695.252 E(kin)=4057.834 temperature=227.419 | | Etotal =-16753.086 grad(E)=24.260 E(BOND)=1663.752 E(ANGL)=1160.537 | | E(DIHE)=2868.291 E(IMPR)=256.495 E(VDW )=1183.356 E(ELEC)=-23961.016 | | E(HARM)=0.000 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=63.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.770 E(kin)=45.062 temperature=2.525 | | Etotal =144.524 grad(E)=0.304 E(BOND)=28.947 E(ANGL)=29.023 | | E(DIHE)=6.233 E(IMPR)=12.800 E(VDW )=44.987 E(ELEC)=135.372 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13007.054 E(kin)=4064.106 temperature=227.770 | | Etotal =-17071.160 grad(E)=23.508 E(BOND)=1595.510 E(ANGL)=1095.924 | | E(DIHE)=2852.832 E(IMPR)=244.411 E(VDW )=1300.947 E(ELEC)=-24247.646 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=77.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12985.045 E(kin)=4026.970 temperature=225.689 | | Etotal =-17012.015 grad(E)=23.838 E(BOND)=1637.608 E(ANGL)=1120.221 | | E(DIHE)=2864.695 E(IMPR)=244.529 E(VDW )=1231.370 E(ELEC)=-24189.582 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=68.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.517 E(kin)=28.043 temperature=1.572 | | Etotal =25.321 grad(E)=0.233 E(BOND)=20.764 E(ANGL)=22.800 | | E(DIHE)=6.148 E(IMPR)=8.098 E(VDW )=54.318 E(ELEC)=57.428 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12791.850 E(kin)=4047.546 temperature=226.842 | | Etotal =-16839.395 grad(E)=24.119 E(BOND)=1655.038 E(ANGL)=1147.098 | | E(DIHE)=2867.092 E(IMPR)=252.506 E(VDW )=1199.361 E(ELEC)=-24037.205 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=65.121 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.748 E(kin)=42.749 temperature=2.396 | | Etotal =170.403 grad(E)=0.345 E(BOND)=29.227 E(ANGL)=33.106 | | E(DIHE)=6.432 E(IMPR)=12.764 E(VDW )=53.339 E(ELEC)=157.879 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13086.779 E(kin)=4030.624 temperature=225.894 | | Etotal =-17117.403 grad(E)=23.412 E(BOND)=1631.697 E(ANGL)=1133.546 | | E(DIHE)=2855.650 E(IMPR)=246.479 E(VDW )=1269.209 E(ELEC)=-24317.976 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=56.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13058.002 E(kin)=4023.219 temperature=225.479 | | Etotal =-17081.221 grad(E)=23.746 E(BOND)=1635.722 E(ANGL)=1129.722 | | E(DIHE)=2858.678 E(IMPR)=239.555 E(VDW )=1306.342 E(ELEC)=-24326.086 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=64.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.566 E(kin)=34.158 temperature=1.914 | | Etotal =42.356 grad(E)=0.342 E(BOND)=25.246 E(ANGL)=25.685 | | E(DIHE)=4.529 E(IMPR)=9.132 E(VDW )=39.743 E(ELEC)=34.931 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=4.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12858.388 E(kin)=4041.464 temperature=226.502 | | Etotal =-16899.852 grad(E)=24.026 E(BOND)=1650.209 E(ANGL)=1142.754 | | E(DIHE)=2864.988 E(IMPR)=249.268 E(VDW )=1226.106 E(ELEC)=-24109.425 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=65.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.387 E(kin)=42.110 temperature=2.360 | | Etotal =182.185 grad(E)=0.381 E(BOND)=29.495 E(ANGL)=32.304 | | E(DIHE)=7.031 E(IMPR)=13.209 E(VDW )=68.371 E(ELEC)=186.136 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=5.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00512 -0.00681 -0.01559 ang. mom. [amu A/ps] : -35474.91557 16654.99528-126775.85861 kin. ener. [Kcal/mol] : 0.11295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13514.331 E(kin)=3568.606 temperature=200.000 | | Etotal =-17082.937 grad(E)=23.558 E(BOND)=1608.472 E(ANGL)=1172.063 | | E(DIHE)=2855.650 E(IMPR)=265.652 E(VDW )=1269.209 E(ELEC)=-24317.976 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=56.395 | | 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 762059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13943.705 E(kin)=3585.568 temperature=200.951 | | Etotal =-17529.273 grad(E)=22.289 E(BOND)=1518.768 E(ANGL)=998.371 | | E(DIHE)=2854.220 E(IMPR)=221.935 E(VDW )=1414.188 E(ELEC)=-24619.449 | | E(HARM)=0.000 E(CDIH)=9.075 E(NCS )=0.000 E(NOE )=73.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13776.668 E(kin)=3620.463 temperature=202.907 | | Etotal =-17397.131 grad(E)=22.714 E(BOND)=1568.354 E(ANGL)=1052.624 | | E(DIHE)=2862.056 E(IMPR)=239.933 E(VDW )=1297.225 E(ELEC)=-24492.560 | | E(HARM)=0.000 E(CDIH)=11.211 E(NCS )=0.000 E(NOE )=64.026 | | 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)=135.748 E(kin)=33.743 temperature=1.891 | | Etotal =117.578 grad(E)=0.266 E(BOND)=29.522 E(ANGL)=41.881 | | E(DIHE)=8.911 E(IMPR)=10.541 E(VDW )=38.357 E(ELEC)=89.360 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14078.125 E(kin)=3575.196 temperature=200.370 | | Etotal =-17653.322 grad(E)=22.118 E(BOND)=1525.847 E(ANGL)=1004.104 | | E(DIHE)=2847.055 E(IMPR)=220.569 E(VDW )=1353.094 E(ELEC)=-24685.228 | | E(HARM)=0.000 E(CDIH)=9.553 E(NCS )=0.000 E(NOE )=71.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14008.166 E(kin)=3585.315 temperature=200.937 | | Etotal =-17593.482 grad(E)=22.305 E(BOND)=1546.235 E(ANGL)=1013.476 | | E(DIHE)=2847.400 E(IMPR)=221.811 E(VDW )=1373.457 E(ELEC)=-24669.751 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=65.513 | | 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)=52.568 E(kin)=25.329 temperature=1.420 | | Etotal =57.397 grad(E)=0.167 E(BOND)=23.172 E(ANGL)=17.534 | | E(DIHE)=3.316 E(IMPR)=8.192 E(VDW )=28.726 E(ELEC)=21.735 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13892.417 E(kin)=3602.889 temperature=201.922 | | Etotal =-17495.306 grad(E)=22.509 E(BOND)=1557.295 E(ANGL)=1033.050 | | E(DIHE)=2854.728 E(IMPR)=230.872 E(VDW )=1335.341 E(ELEC)=-24581.156 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=64.770 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.898 E(kin)=34.626 temperature=1.941 | | Etotal =134.900 grad(E)=0.302 E(BOND)=28.750 E(ANGL)=37.601 | | E(DIHE)=9.945 E(IMPR)=13.085 E(VDW )=51.001 E(ELEC)=109.900 | | E(HARM)=0.000 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14017.296 E(kin)=3572.839 temperature=200.238 | | Etotal =-17590.135 grad(E)=22.122 E(BOND)=1543.503 E(ANGL)=1012.686 | | E(DIHE)=2850.473 E(IMPR)=225.653 E(VDW )=1309.320 E(ELEC)=-24610.542 | | E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=68.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14042.684 E(kin)=3560.645 temperature=199.554 | | Etotal =-17603.329 grad(E)=22.218 E(BOND)=1540.234 E(ANGL)=1007.521 | | E(DIHE)=2845.914 E(IMPR)=224.188 E(VDW )=1309.473 E(ELEC)=-24610.845 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=69.785 | | 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)=24.073 E(kin)=18.465 temperature=1.035 | | Etotal =28.212 grad(E)=0.155 E(BOND)=22.194 E(ANGL)=12.483 | | E(DIHE)=4.441 E(IMPR)=8.165 E(VDW )=22.879 E(ELEC)=46.193 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13942.506 E(kin)=3588.808 temperature=201.133 | | Etotal =-17531.314 grad(E)=22.412 E(BOND)=1551.608 E(ANGL)=1024.540 | | E(DIHE)=2851.790 E(IMPR)=228.644 E(VDW )=1326.718 E(ELEC)=-24591.052 | | E(HARM)=0.000 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=66.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.625 E(kin)=36.187 temperature=2.028 | | Etotal =122.435 grad(E)=0.296 E(BOND)=27.927 E(ANGL)=33.754 | | E(DIHE)=9.475 E(IMPR)=12.095 E(VDW )=45.357 E(ELEC)=94.653 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=6.082 | | 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 766265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14071.608 E(kin)=3612.026 temperature=202.434 | | Etotal =-17683.633 grad(E)=21.863 E(BOND)=1528.066 E(ANGL)=1013.404 | | E(DIHE)=2836.819 E(IMPR)=218.266 E(VDW )=1276.510 E(ELEC)=-24643.197 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=76.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14011.473 E(kin)=3576.236 temperature=200.428 | | Etotal =-17587.708 grad(E)=22.282 E(BOND)=1541.895 E(ANGL)=1011.723 | | E(DIHE)=2847.373 E(IMPR)=225.005 E(VDW )=1278.278 E(ELEC)=-24567.717 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=65.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.985 E(kin)=26.650 temperature=1.494 | | Etotal =39.553 grad(E)=0.166 E(BOND)=23.008 E(ANGL)=16.972 | | E(DIHE)=6.622 E(IMPR)=11.770 E(VDW )=26.669 E(ELEC)=34.066 | | E(HARM)=0.000 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13959.748 E(kin)=3585.665 temperature=200.957 | | Etotal =-17545.412 grad(E)=22.380 E(BOND)=1549.180 E(ANGL)=1021.336 | | E(DIHE)=2850.685 E(IMPR)=227.734 E(VDW )=1314.608 E(ELEC)=-24585.218 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=66.303 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.068 E(kin)=34.487 temperature=1.933 | | Etotal =110.590 grad(E)=0.275 E(BOND)=27.110 E(ANGL)=30.941 | | E(DIHE)=9.052 E(IMPR)=12.118 E(VDW )=46.483 E(ELEC)=84.330 | | E(HARM)=0.000 E(CDIH)=2.284 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.01519 -0.00623 0.02273 ang. mom. [amu A/ps] : 74259.45717 9071.40756 49875.05466 kin. ener. [Kcal/mol] : 0.28121 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14515.248 E(kin)=3145.603 temperature=176.294 | | Etotal =-17660.851 grad(E)=21.931 E(BOND)=1506.818 E(ANGL)=1048.501 | | E(DIHE)=2836.819 E(IMPR)=227.198 E(VDW )=1276.510 E(ELEC)=-24643.197 | | E(HARM)=0.000 E(CDIH)=10.233 E(NCS )=0.000 E(NOE )=76.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14972.424 E(kin)=3152.145 temperature=176.660 | | Etotal =-18124.570 grad(E)=20.775 E(BOND)=1404.945 E(ANGL)=926.320 | | E(DIHE)=2842.219 E(IMPR)=214.986 E(VDW )=1299.267 E(ELEC)=-24885.486 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=65.894 | | 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)=-14780.295 E(kin)=3178.262 temperature=178.124 | | Etotal =-17958.557 grad(E)=21.219 E(BOND)=1445.989 E(ANGL)=944.915 | | E(DIHE)=2843.086 E(IMPR)=207.512 E(VDW )=1267.592 E(ELEC)=-24748.352 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=71.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.997 E(kin)=30.859 temperature=1.729 | | Etotal =125.428 grad(E)=0.272 E(BOND)=39.101 E(ANGL)=26.824 | | E(DIHE)=4.453 E(IMPR)=9.123 E(VDW )=12.011 E(ELEC)=77.835 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15015.743 E(kin)=3117.179 temperature=174.701 | | Etotal =-18132.922 grad(E)=21.198 E(BOND)=1488.899 E(ANGL)=931.567 | | E(DIHE)=2851.232 E(IMPR)=201.414 E(VDW )=1420.696 E(ELEC)=-25108.265 | | E(HARM)=0.000 E(CDIH)=13.128 E(NCS )=0.000 E(NOE )=68.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14972.073 E(kin)=3127.676 temperature=175.289 | | Etotal =-18099.749 grad(E)=20.958 E(BOND)=1439.887 E(ANGL)=924.746 | | E(DIHE)=2849.450 E(IMPR)=202.712 E(VDW )=1367.162 E(ELEC)=-24961.574 | | E(HARM)=0.000 E(CDIH)=9.234 E(NCS )=0.000 E(NOE )=68.634 | | 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)=20.857 E(kin)=27.478 temperature=1.540 | | Etotal =35.888 grad(E)=0.126 E(BOND)=25.501 E(ANGL)=13.857 | | E(DIHE)=4.580 E(IMPR)=6.534 E(VDW )=36.404 E(ELEC)=64.966 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14876.184 E(kin)=3152.969 temperature=176.706 | | Etotal =-18029.153 grad(E)=21.088 E(BOND)=1442.938 E(ANGL)=934.831 | | E(DIHE)=2846.268 E(IMPR)=205.112 E(VDW )=1317.377 E(ELEC)=-24854.963 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=69.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.102 E(kin)=38.644 temperature=2.166 | | Etotal =116.163 grad(E)=0.249 E(BOND)=33.150 E(ANGL)=23.611 | | E(DIHE)=5.525 E(IMPR)=8.290 E(VDW )=56.686 E(ELEC)=128.473 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=4.232 | | 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 769563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15100.580 E(kin)=3153.539 temperature=176.738 | | Etotal =-18254.118 grad(E)=20.746 E(BOND)=1425.415 E(ANGL)=898.573 | | E(DIHE)=2848.581 E(IMPR)=199.689 E(VDW )=1415.870 E(ELEC)=-25121.971 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=69.682 | | 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)=-15084.652 E(kin)=3133.626 temperature=175.622 | | Etotal =-18218.278 grad(E)=20.769 E(BOND)=1424.056 E(ANGL)=916.067 | | E(DIHE)=2844.626 E(IMPR)=196.510 E(VDW )=1392.234 E(ELEC)=-25066.504 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=64.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.904 E(kin)=27.305 temperature=1.530 | | Etotal =26.427 grad(E)=0.124 E(BOND)=19.160 E(ANGL)=12.256 | | E(DIHE)=4.192 E(IMPR)=5.875 E(VDW )=19.022 E(ELEC)=31.308 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14945.673 E(kin)=3146.522 temperature=176.345 | | Etotal =-18092.195 grad(E)=20.982 E(BOND)=1436.644 E(ANGL)=928.576 | | E(DIHE)=2845.721 E(IMPR)=202.245 E(VDW )=1342.329 E(ELEC)=-24925.476 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=67.989 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.263 E(kin)=36.432 temperature=2.042 | | Etotal =131.062 grad(E)=0.263 E(BOND)=30.565 E(ANGL)=22.360 | | E(DIHE)=5.177 E(IMPR)=8.588 E(VDW )=59.229 E(ELEC)=145.858 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=4.756 | | 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 771034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15099.557 E(kin)=3083.172 temperature=172.795 | | Etotal =-18182.729 grad(E)=21.034 E(BOND)=1434.570 E(ANGL)=939.148 | | E(DIHE)=2846.861 E(IMPR)=200.009 E(VDW )=1484.342 E(ELEC)=-25163.961 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=65.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15123.301 E(kin)=3120.742 temperature=174.900 | | Etotal =-18244.044 grad(E)=20.729 E(BOND)=1420.469 E(ANGL)=916.420 | | E(DIHE)=2843.647 E(IMPR)=200.298 E(VDW )=1460.387 E(ELEC)=-25163.643 | | E(HARM)=0.000 E(CDIH)=12.442 E(NCS )=0.000 E(NOE )=65.937 | | 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)=11.535 E(kin)=18.525 temperature=1.038 | | Etotal =22.349 grad(E)=0.150 E(BOND)=20.157 E(ANGL)=16.779 | | E(DIHE)=3.445 E(IMPR)=6.882 E(VDW )=29.787 E(ELEC)=38.116 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14990.080 E(kin)=3140.077 temperature=175.984 | | Etotal =-18130.157 grad(E)=20.919 E(BOND)=1432.600 E(ANGL)=925.537 | | E(DIHE)=2845.202 E(IMPR)=201.758 E(VDW )=1371.844 E(ELEC)=-24985.018 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=67.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.273 E(kin)=34.725 temperature=1.946 | | Etotal =131.648 grad(E)=0.263 E(BOND)=29.177 E(ANGL)=21.750 | | E(DIHE)=4.886 E(IMPR)=8.238 E(VDW )=73.934 E(ELEC)=164.179 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=4.915 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00366 -0.02092 -0.01995 ang. mom. [amu A/ps] : 105684.25130 82670.72917-132428.88273 kin. ener. [Kcal/mol] : 0.30367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15476.116 E(kin)=2675.105 temperature=149.925 | | Etotal =-18151.222 grad(E)=21.178 E(BOND)=1424.241 E(ANGL)=972.578 | | E(DIHE)=2846.861 E(IMPR)=208.416 E(VDW )=1484.342 E(ELEC)=-25163.961 | | E(HARM)=0.000 E(CDIH)=10.920 E(NCS )=0.000 E(NOE )=65.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16020.542 E(kin)=2710.320 temperature=151.898 | | Etotal =-18730.862 grad(E)=19.478 E(BOND)=1327.542 E(ANGL)=849.795 | | E(DIHE)=2836.100 E(IMPR)=167.102 E(VDW )=1420.068 E(ELEC)=-25410.676 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=67.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15814.380 E(kin)=2742.992 temperature=153.729 | | Etotal =-18557.372 grad(E)=19.909 E(BOND)=1352.994 E(ANGL)=850.590 | | E(DIHE)=2838.744 E(IMPR)=187.284 E(VDW )=1429.647 E(ELEC)=-25293.696 | | E(HARM)=0.000 E(CDIH)=10.928 E(NCS )=0.000 E(NOE )=66.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.377 E(kin)=38.507 temperature=2.158 | | Etotal =140.152 grad(E)=0.355 E(BOND)=30.224 E(ANGL)=30.834 | | E(DIHE)=5.289 E(IMPR)=8.979 E(VDW )=16.162 E(ELEC)=82.299 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=1.840 | | 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 773481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16098.832 E(kin)=2691.042 temperature=150.818 | | Etotal =-18789.874 grad(E)=19.459 E(BOND)=1358.542 E(ANGL)=821.966 | | E(DIHE)=2843.728 E(IMPR)=179.541 E(VDW )=1527.793 E(ELEC)=-25597.944 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=64.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16067.791 E(kin)=2685.981 temperature=150.534 | | Etotal =-18753.772 grad(E)=19.453 E(BOND)=1331.048 E(ANGL)=820.192 | | E(DIHE)=2838.450 E(IMPR)=176.473 E(VDW )=1469.537 E(ELEC)=-25462.952 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=63.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.934 E(kin)=19.287 temperature=1.081 | | Etotal =24.285 grad(E)=0.179 E(BOND)=17.371 E(ANGL)=9.549 | | E(DIHE)=3.220 E(IMPR)=4.885 E(VDW )=42.043 E(ELEC)=62.153 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=3.169 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15941.085 E(kin)=2714.487 temperature=152.132 | | Etotal =-18655.572 grad(E)=19.681 E(BOND)=1342.021 E(ANGL)=835.391 | | E(DIHE)=2838.597 E(IMPR)=181.878 E(VDW )=1449.592 E(ELEC)=-25378.324 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=64.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.366 E(kin)=41.713 temperature=2.338 | | Etotal =140.568 grad(E)=0.362 E(BOND)=26.982 E(ANGL)=27.422 | | E(DIHE)=4.381 E(IMPR)=9.026 E(VDW )=37.579 E(ELEC)=111.714 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16180.058 E(kin)=2711.580 temperature=151.969 | | Etotal =-18891.638 grad(E)=18.970 E(BOND)=1314.545 E(ANGL)=803.961 | | E(DIHE)=2841.537 E(IMPR)=177.744 E(VDW )=1605.395 E(ELEC)=-25711.657 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=66.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16147.099 E(kin)=2686.135 temperature=150.543 | | Etotal =-18833.234 grad(E)=19.295 E(BOND)=1324.300 E(ANGL)=800.347 | | E(DIHE)=2840.860 E(IMPR)=176.179 E(VDW )=1557.828 E(ELEC)=-25609.468 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=66.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.917 E(kin)=17.032 temperature=0.955 | | Etotal =28.060 grad(E)=0.144 E(BOND)=20.575 E(ANGL)=12.743 | | E(DIHE)=3.647 E(IMPR)=7.806 E(VDW )=18.422 E(ELEC)=34.190 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=3.353 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16009.756 E(kin)=2705.036 temperature=151.602 | | Etotal =-18714.793 grad(E)=19.552 E(BOND)=1336.114 E(ANGL)=823.710 | | E(DIHE)=2839.351 E(IMPR)=179.979 E(VDW )=1485.671 E(ELEC)=-25455.372 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=65.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.266 E(kin)=37.885 temperature=2.123 | | Etotal =143.002 grad(E)=0.357 E(BOND)=26.387 E(ANGL)=28.781 | | E(DIHE)=4.286 E(IMPR)=9.047 E(VDW )=60.481 E(ELEC)=143.466 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16147.434 E(kin)=2681.302 temperature=150.272 | | Etotal =-18828.735 grad(E)=19.222 E(BOND)=1317.097 E(ANGL)=801.892 | | E(DIHE)=2838.546 E(IMPR)=174.354 E(VDW )=1505.047 E(ELEC)=-25539.115 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=64.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16162.158 E(kin)=2672.167 temperature=149.760 | | Etotal =-18834.324 grad(E)=19.246 E(BOND)=1324.652 E(ANGL)=800.418 | | E(DIHE)=2842.465 E(IMPR)=179.555 E(VDW )=1548.088 E(ELEC)=-25603.846 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=64.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.501 E(kin)=19.356 temperature=1.085 | | Etotal =25.353 grad(E)=0.118 E(BOND)=24.181 E(ANGL)=13.984 | | E(DIHE)=4.228 E(IMPR)=8.568 E(VDW )=52.189 E(ELEC)=71.556 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=2.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16047.857 E(kin)=2696.819 temperature=151.142 | | Etotal =-18744.676 grad(E)=19.476 E(BOND)=1333.248 E(ANGL)=817.887 | | E(DIHE)=2840.130 E(IMPR)=179.873 E(VDW )=1501.275 E(ELEC)=-25492.490 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=65.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.422 E(kin)=37.050 temperature=2.076 | | Etotal =134.821 grad(E)=0.341 E(BOND)=26.325 E(ANGL)=27.783 | | E(DIHE)=4.479 E(IMPR)=8.931 E(VDW )=64.458 E(ELEC)=144.396 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.01478 -0.00478 -0.01798 ang. mom. [amu A/ps] : -71265.53256 172277.27097 11666.04179 kin. ener. [Kcal/mol] : 0.20193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16548.481 E(kin)=2245.440 temperature=125.844 | | Etotal =-18793.921 grad(E)=19.423 E(BOND)=1317.097 E(ANGL)=831.659 | | E(DIHE)=2838.546 E(IMPR)=179.402 E(VDW )=1505.047 E(ELEC)=-25539.115 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=64.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17055.236 E(kin)=2261.857 temperature=126.764 | | Etotal =-19317.092 grad(E)=17.837 E(BOND)=1250.618 E(ANGL)=709.069 | | E(DIHE)=2838.709 E(IMPR)=154.176 E(VDW )=1605.382 E(ELEC)=-25955.132 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=68.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16859.345 E(kin)=2292.263 temperature=128.469 | | Etotal =-19151.608 grad(E)=18.162 E(BOND)=1249.876 E(ANGL)=739.553 | | E(DIHE)=2837.469 E(IMPR)=164.069 E(VDW )=1519.647 E(ELEC)=-25733.113 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=61.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.921 E(kin)=30.418 temperature=1.705 | | Etotal =132.477 grad(E)=0.343 E(BOND)=25.464 E(ANGL)=25.526 | | E(DIHE)=3.253 E(IMPR)=6.695 E(VDW )=47.111 E(ELEC)=130.050 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=3.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17159.011 E(kin)=2235.712 temperature=125.299 | | Etotal =-19394.723 grad(E)=17.469 E(BOND)=1250.916 E(ANGL)=695.937 | | E(DIHE)=2836.893 E(IMPR)=172.714 E(VDW )=1589.723 E(ELEC)=-26015.533 | | E(HARM)=0.000 E(CDIH)=7.065 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17112.377 E(kin)=2242.012 temperature=125.652 | | Etotal =-19354.389 grad(E)=17.670 E(BOND)=1229.596 E(ANGL)=702.619 | | E(DIHE)=2836.327 E(IMPR)=156.172 E(VDW )=1615.953 E(ELEC)=-25970.807 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=67.145 | | 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)=30.914 E(kin)=15.090 temperature=0.846 | | Etotal =32.894 grad(E)=0.138 E(BOND)=19.267 E(ANGL)=10.098 | | E(DIHE)=2.572 E(IMPR)=5.039 E(VDW )=10.707 E(ELEC)=36.190 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16985.861 E(kin)=2267.138 temperature=127.060 | | Etotal =-19252.999 grad(E)=17.916 E(BOND)=1239.736 E(ANGL)=721.086 | | E(DIHE)=2836.898 E(IMPR)=160.121 E(VDW )=1567.800 E(ELEC)=-25851.960 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=64.510 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.773 E(kin)=34.753 temperature=1.948 | | Etotal =139.986 grad(E)=0.359 E(BOND)=24.752 E(ANGL)=26.792 | | E(DIHE)=2.987 E(IMPR)=7.120 E(VDW )=59.040 E(ELEC)=152.434 | | E(HARM)=0.000 E(CDIH)=1.223 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 | ------------------------------------------------------------------------------- NBONDS: found 780685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17193.577 E(kin)=2246.742 temperature=125.917 | | Etotal =-19440.319 grad(E)=17.421 E(BOND)=1229.601 E(ANGL)=685.457 | | E(DIHE)=2828.108 E(IMPR)=157.403 E(VDW )=1603.678 E(ELEC)=-26020.109 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=67.658 | | 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)=-17181.445 E(kin)=2235.125 temperature=125.266 | | Etotal =-19416.570 grad(E)=17.527 E(BOND)=1216.720 E(ANGL)=704.284 | | E(DIHE)=2832.576 E(IMPR)=156.349 E(VDW )=1581.702 E(ELEC)=-25979.770 | | E(HARM)=0.000 E(CDIH)=8.153 E(NCS )=0.000 E(NOE )=63.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.666 E(kin)=12.911 temperature=0.724 | | Etotal =21.812 grad(E)=0.087 E(BOND)=18.447 E(ANGL)=12.141 | | E(DIHE)=3.643 E(IMPR)=7.536 E(VDW )=11.221 E(ELEC)=22.210 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17051.056 E(kin)=2256.467 temperature=126.462 | | Etotal =-19307.522 grad(E)=17.786 E(BOND)=1232.064 E(ANGL)=715.485 | | E(DIHE)=2835.457 E(IMPR)=158.863 E(VDW )=1572.434 E(ELEC)=-25894.563 | | E(HARM)=0.000 E(CDIH)=8.591 E(NCS )=0.000 E(NOE )=64.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.190 E(kin)=32.992 temperature=1.849 | | Etotal =138.450 grad(E)=0.349 E(BOND)=25.290 E(ANGL)=24.299 | | E(DIHE)=3.811 E(IMPR)=7.476 E(VDW )=49.079 E(ELEC)=138.871 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=4.160 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17168.786 E(kin)=2220.434 temperature=124.443 | | Etotal =-19389.220 grad(E)=17.536 E(BOND)=1258.620 E(ANGL)=692.369 | | E(DIHE)=2839.916 E(IMPR)=152.905 E(VDW )=1608.747 E(ELEC)=-26016.766 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=67.859 | | 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)=-17189.014 E(kin)=2226.656 temperature=124.792 | | Etotal =-19415.670 grad(E)=17.519 E(BOND)=1219.466 E(ANGL)=699.860 | | E(DIHE)=2834.672 E(IMPR)=157.674 E(VDW )=1618.562 E(ELEC)=-26020.532 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=65.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.005 E(kin)=10.741 temperature=0.602 | | Etotal =17.871 grad(E)=0.122 E(BOND)=19.352 E(ANGL)=15.107 | | E(DIHE)=4.424 E(IMPR)=5.165 E(VDW )=20.089 E(ELEC)=32.660 | | E(HARM)=0.000 E(CDIH)=1.377 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 200 steps ----------------------------- | E(kin)+E(total)=-17085.545 E(kin)=2249.014 temperature=126.045 | | Etotal =-19334.559 grad(E)=17.719 E(BOND)=1228.914 E(ANGL)=711.579 | | E(DIHE)=2835.261 E(IMPR)=158.566 E(VDW )=1583.966 E(ELEC)=-25926.055 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=64.604 | | 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)=155.966 E(kin)=31.809 temperature=1.783 | | Etotal =129.031 grad(E)=0.329 E(BOND)=24.558 E(ANGL)=23.359 | | E(DIHE)=3.988 E(IMPR)=6.989 E(VDW )=48.025 E(ELEC)=133.063 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=4.040 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.02089 -0.01202 -0.00344 ang. mom. [amu A/ps] : 96566.32762 77226.79352-102824.27488 kin. ener. [Kcal/mol] : 0.21197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17561.196 E(kin)=1805.003 temperature=101.160 | | Etotal =-19366.198 grad(E)=17.661 E(BOND)=1258.620 E(ANGL)=715.391 | | E(DIHE)=2839.916 E(IMPR)=152.905 E(VDW )=1608.747 E(ELEC)=-26016.766 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=67.859 | | 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 782370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18051.930 E(kin)=1812.515 temperature=101.581 | | Etotal =-19864.446 grad(E)=15.677 E(BOND)=1159.595 E(ANGL)=594.130 | | E(DIHE)=2827.215 E(IMPR)=137.555 E(VDW )=1606.075 E(ELEC)=-26260.238 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=65.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17858.923 E(kin)=1843.713 temperature=103.330 | | Etotal =-19702.636 grad(E)=16.375 E(BOND)=1147.555 E(ANGL)=641.202 | | E(DIHE)=2833.364 E(IMPR)=146.829 E(VDW )=1600.718 E(ELEC)=-26144.379 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=62.309 | | 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)=146.519 E(kin)=28.479 temperature=1.596 | | Etotal =125.004 grad(E)=0.372 E(BOND)=45.629 E(ANGL)=26.398 | | E(DIHE)=4.148 E(IMPR)=3.971 E(VDW )=5.842 E(ELEC)=80.282 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18137.458 E(kin)=1778.926 temperature=99.699 | | Etotal =-19916.384 grad(E)=15.722 E(BOND)=1165.197 E(ANGL)=585.242 | | E(DIHE)=2835.253 E(IMPR)=144.045 E(VDW )=1693.195 E(ELEC)=-26414.030 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=66.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18099.748 E(kin)=1793.929 temperature=100.540 | | Etotal =-19893.677 grad(E)=15.868 E(BOND)=1123.424 E(ANGL)=618.107 | | E(DIHE)=2829.121 E(IMPR)=137.734 E(VDW )=1639.764 E(ELEC)=-26316.261 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=66.826 | | 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)=35.626 E(kin)=18.359 temperature=1.029 | | Etotal =37.766 grad(E)=0.161 E(BOND)=38.210 E(ANGL)=10.325 | | E(DIHE)=3.306 E(IMPR)=4.743 E(VDW )=20.078 E(ELEC)=56.913 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=1.490 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17979.335 E(kin)=1818.821 temperature=101.935 | | Etotal =-19798.157 grad(E)=16.122 E(BOND)=1135.490 E(ANGL)=629.655 | | E(DIHE)=2831.242 E(IMPR)=142.282 E(VDW )=1620.241 E(ELEC)=-26230.320 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=64.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.834 E(kin)=34.550 temperature=1.936 | | Etotal =132.854 grad(E)=0.383 E(BOND)=43.779 E(ANGL)=23.132 | | E(DIHE)=4.309 E(IMPR)=6.310 E(VDW )=24.490 E(ELEC)=110.580 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=3.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18120.908 E(kin)=1781.177 temperature=99.825 | | Etotal =-19902.085 grad(E)=15.742 E(BOND)=1142.358 E(ANGL)=609.526 | | E(DIHE)=2833.482 E(IMPR)=145.151 E(VDW )=1756.770 E(ELEC)=-26462.302 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=63.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18139.038 E(kin)=1782.380 temperature=99.892 | | Etotal =-19921.418 grad(E)=15.766 E(BOND)=1122.880 E(ANGL)=606.130 | | E(DIHE)=2831.231 E(IMPR)=139.087 E(VDW )=1732.205 E(ELEC)=-26425.314 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=64.440 | | 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)=7.371 E(kin)=13.609 temperature=0.763 | | Etotal =16.238 grad(E)=0.141 E(BOND)=31.801 E(ANGL)=10.764 | | E(DIHE)=2.580 E(IMPR)=4.101 E(VDW )=14.400 E(ELEC)=28.535 | | E(HARM)=0.000 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=1.332 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18032.570 E(kin)=1806.674 temperature=101.254 | | Etotal =-19839.244 grad(E)=16.003 E(BOND)=1131.286 E(ANGL)=621.813 | | E(DIHE)=2831.239 E(IMPR)=141.217 E(VDW )=1657.562 E(ELEC)=-26295.318 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=64.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.430 E(kin)=33.950 temperature=1.903 | | Etotal =123.414 grad(E)=0.364 E(BOND)=40.622 E(ANGL)=22.767 | | E(DIHE)=3.821 E(IMPR)=5.867 E(VDW )=57.050 E(ELEC)=129.896 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18131.692 E(kin)=1781.050 temperature=99.818 | | Etotal =-19912.742 grad(E)=15.888 E(BOND)=1178.180 E(ANGL)=613.781 | | E(DIHE)=2824.851 E(IMPR)=143.955 E(VDW )=1594.084 E(ELEC)=-26344.234 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=68.116 | | 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)=-18122.939 E(kin)=1786.110 temperature=100.102 | | Etotal =-19909.050 grad(E)=15.799 E(BOND)=1124.110 E(ANGL)=614.151 | | E(DIHE)=2830.384 E(IMPR)=137.767 E(VDW )=1640.240 E(ELEC)=-26327.148 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=63.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.905 E(kin)=8.273 temperature=0.464 | | Etotal =9.483 grad(E)=0.071 E(BOND)=36.844 E(ANGL)=10.693 | | E(DIHE)=4.564 E(IMPR)=5.522 E(VDW )=48.294 E(ELEC)=62.076 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.196 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18055.162 E(kin)=1801.533 temperature=100.966 | | Etotal =-19856.695 grad(E)=15.952 E(BOND)=1129.492 E(ANGL)=619.897 | | E(DIHE)=2831.025 E(IMPR)=140.354 E(VDW )=1653.232 E(ELEC)=-26303.275 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=64.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.878 E(kin)=30.998 temperature=1.737 | | Etotal =111.173 grad(E)=0.329 E(BOND)=39.833 E(ANGL)=20.696 | | E(DIHE)=4.036 E(IMPR)=5.972 E(VDW )=55.501 E(ELEC)=117.507 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=2.647 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00617 -0.00778 0.01034 ang. mom. [amu A/ps] : 1317.93807 151021.23382 39826.06283 kin. ener. [Kcal/mol] : 0.07348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18573.701 E(kin)=1339.041 temperature=75.046 | | Etotal =-19912.742 grad(E)=15.888 E(BOND)=1178.180 E(ANGL)=613.781 | | E(DIHE)=2824.851 E(IMPR)=143.955 E(VDW )=1594.084 E(ELEC)=-26344.234 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=68.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19034.385 E(kin)=1353.887 temperature=75.878 | | Etotal =-20388.272 grad(E)=13.887 E(BOND)=1066.755 E(ANGL)=525.998 | | E(DIHE)=2818.747 E(IMPR)=116.978 E(VDW )=1735.504 E(ELEC)=-26724.669 | | E(HARM)=0.000 E(CDIH)=10.194 E(NCS )=0.000 E(NOE )=62.221 | | 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)=-18866.270 E(kin)=1394.320 temperature=78.144 | | Etotal =-20260.591 grad(E)=14.263 E(BOND)=1031.894 E(ANGL)=544.179 | | E(DIHE)=2825.257 E(IMPR)=124.910 E(VDW )=1637.426 E(ELEC)=-26492.379 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=60.212 | | 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)=140.097 E(kin)=33.235 temperature=1.863 | | Etotal =115.245 grad(E)=0.427 E(BOND)=44.199 E(ANGL)=23.477 | | E(DIHE)=4.551 E(IMPR)=5.696 E(VDW )=43.563 E(ELEC)=120.020 | | E(HARM)=0.000 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=3.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19114.670 E(kin)=1352.141 temperature=75.780 | | Etotal =-20466.810 grad(E)=13.639 E(BOND)=1064.778 E(ANGL)=501.472 | | E(DIHE)=2827.929 E(IMPR)=117.207 E(VDW )=1783.594 E(ELEC)=-26834.680 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=65.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19075.095 E(kin)=1347.879 temperature=75.541 | | Etotal =-20422.974 grad(E)=13.762 E(BOND)=1014.014 E(ANGL)=515.804 | | E(DIHE)=2824.328 E(IMPR)=118.931 E(VDW )=1771.204 E(ELEC)=-26740.456 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=64.958 | | 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)=19.956 E(kin)=10.767 temperature=0.603 | | Etotal =23.136 grad(E)=0.146 E(BOND)=40.387 E(ANGL)=9.298 | | E(DIHE)=4.571 E(IMPR)=3.608 E(VDW )=19.779 E(ELEC)=51.690 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18970.683 E(kin)=1371.099 temperature=76.842 | | Etotal =-20341.782 grad(E)=14.013 E(BOND)=1022.954 E(ANGL)=529.991 | | E(DIHE)=2824.793 E(IMPR)=121.920 E(VDW )=1704.315 E(ELEC)=-26616.418 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=62.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.619 E(kin)=33.903 temperature=1.900 | | Etotal =116.191 grad(E)=0.406 E(BOND)=43.270 E(ANGL)=22.806 | | E(DIHE)=4.585 E(IMPR)=5.627 E(VDW )=74.957 E(ELEC)=154.674 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19113.057 E(kin)=1349.317 temperature=75.622 | | Etotal =-20462.375 grad(E)=13.543 E(BOND)=1050.223 E(ANGL)=501.789 | | E(DIHE)=2825.351 E(IMPR)=114.801 E(VDW )=1760.329 E(ELEC)=-26791.483 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=68.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19121.663 E(kin)=1337.926 temperature=74.983 | | Etotal =-20459.589 grad(E)=13.641 E(BOND)=1009.490 E(ANGL)=515.954 | | E(DIHE)=2829.386 E(IMPR)=117.941 E(VDW )=1764.946 E(ELEC)=-26767.782 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=62.396 | | 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)=9.839 E(kin)=9.647 temperature=0.541 | | Etotal =13.039 grad(E)=0.064 E(BOND)=36.881 E(ANGL)=8.003 | | E(DIHE)=2.985 E(IMPR)=3.001 E(VDW )=4.901 E(ELEC)=36.127 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=2.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19021.010 E(kin)=1360.042 temperature=76.223 | | Etotal =-20381.051 grad(E)=13.889 E(BOND)=1018.466 E(ANGL)=525.312 | | E(DIHE)=2826.324 E(IMPR)=120.594 E(VDW )=1724.525 E(ELEC)=-26666.872 | | E(HARM)=0.000 E(CDIH)=8.078 E(NCS )=0.000 E(NOE )=62.522 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.989 E(kin)=32.278 temperature=1.809 | | Etotal =110.187 grad(E)=0.376 E(BOND)=41.736 E(ANGL)=20.295 | | E(DIHE)=4.655 E(IMPR)=5.257 E(VDW )=67.607 E(ELEC)=146.546 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=3.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19082.757 E(kin)=1332.292 temperature=74.668 | | Etotal =-20415.049 grad(E)=13.776 E(BOND)=1065.296 E(ANGL)=525.389 | | E(DIHE)=2823.244 E(IMPR)=110.903 E(VDW )=1724.067 E(ELEC)=-26731.248 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=60.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19103.257 E(kin)=1334.134 temperature=74.771 | | Etotal =-20437.391 grad(E)=13.695 E(BOND)=1008.549 E(ANGL)=524.043 | | E(DIHE)=2825.299 E(IMPR)=116.295 E(VDW )=1739.564 E(ELEC)=-26719.978 | | E(HARM)=0.000 E(CDIH)=9.005 E(NCS )=0.000 E(NOE )=59.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.619 E(kin)=8.026 temperature=0.450 | | Etotal =11.512 grad(E)=0.079 E(BOND)=39.741 E(ANGL)=8.650 | | E(DIHE)=2.120 E(IMPR)=3.404 E(VDW )=15.438 E(ELEC)=42.709 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19041.571 E(kin)=1353.565 temperature=75.860 | | Etotal =-20395.136 grad(E)=13.840 E(BOND)=1015.987 E(ANGL)=524.995 | | E(DIHE)=2826.068 E(IMPR)=119.519 E(VDW )=1728.285 E(ELEC)=-26680.149 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=61.849 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.740 E(kin)=30.387 temperature=1.703 | | Etotal =98.662 grad(E)=0.339 E(BOND)=41.469 E(ANGL)=18.109 | | E(DIHE)=4.192 E(IMPR)=5.205 E(VDW )=59.414 E(ELEC)=130.735 | | E(HARM)=0.000 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : -0.00016 -0.01019 -0.00997 ang. mom. [amu A/ps] : 77993.49949 -63577.39297 -6463.32629 kin. ener. [Kcal/mol] : 0.07266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19525.152 E(kin)=889.897 temperature=49.874 | | Etotal =-20415.049 grad(E)=13.776 E(BOND)=1065.296 E(ANGL)=525.389 | | E(DIHE)=2823.244 E(IMPR)=110.903 E(VDW )=1724.067 E(ELEC)=-26731.248 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=60.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20006.798 E(kin)=911.384 temperature=51.078 | | Etotal =-20918.182 grad(E)=11.378 E(BOND)=953.835 E(ANGL)=413.730 | | E(DIHE)=2813.238 E(IMPR)=101.975 E(VDW )=1816.439 E(ELEC)=-27086.654 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=62.034 | | 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)=-19826.775 E(kin)=951.074 temperature=53.302 | | Etotal =-20777.849 grad(E)=11.816 E(BOND)=928.233 E(ANGL)=447.599 | | E(DIHE)=2816.794 E(IMPR)=104.621 E(VDW )=1757.446 E(ELEC)=-26900.835 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=60.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.527 E(kin)=31.471 temperature=1.764 | | Etotal =121.899 grad(E)=0.532 E(BOND)=40.254 E(ANGL)=22.932 | | E(DIHE)=2.873 E(IMPR)=3.918 E(VDW )=37.592 E(ELEC)=123.678 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.415 | | 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 789915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20092.538 E(kin)=894.771 temperature=50.147 | | Etotal =-20987.308 grad(E)=10.892 E(BOND)=955.281 E(ANGL)=401.199 | | E(DIHE)=2824.970 E(IMPR)=97.953 E(VDW )=1877.200 E(ELEC)=-27213.146 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=62.034 | | 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)=-20061.464 E(kin)=901.808 temperature=50.541 | | Etotal =-20963.272 grad(E)=11.127 E(BOND)=907.882 E(ANGL)=416.968 | | E(DIHE)=2823.119 E(IMPR)=96.424 E(VDW )=1849.077 E(ELEC)=-27123.693 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=59.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.802 E(kin)=11.421 temperature=0.640 | | Etotal =20.941 grad(E)=0.222 E(BOND)=34.981 E(ANGL)=9.770 | | E(DIHE)=3.970 E(IMPR)=2.554 E(VDW )=20.655 E(ELEC)=52.997 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=1.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19944.120 E(kin)=926.441 temperature=51.922 | | Etotal =-20870.561 grad(E)=11.471 E(BOND)=918.058 E(ANGL)=432.284 | | E(DIHE)=2819.957 E(IMPR)=100.522 E(VDW )=1803.262 E(ELEC)=-27012.264 | | E(HARM)=0.000 E(CDIH)=7.605 E(NCS )=0.000 E(NOE )=60.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.368 E(kin)=34.165 temperature=1.915 | | Etotal =127.453 grad(E)=0.534 E(BOND)=39.059 E(ANGL)=23.351 | | E(DIHE)=4.691 E(IMPR)=5.266 E(VDW )=54.945 E(ELEC)=146.523 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.192 | | 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 790400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20079.750 E(kin)=904.562 temperature=50.696 | | Etotal =-20984.313 grad(E)=10.963 E(BOND)=937.592 E(ANGL)=412.619 | | E(DIHE)=2809.054 E(IMPR)=93.460 E(VDW )=1836.670 E(ELEC)=-27144.208 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=62.873 | | 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)=-20086.450 E(kin)=890.899 temperature=49.930 | | Etotal =-20977.349 grad(E)=11.067 E(BOND)=903.867 E(ANGL)=414.029 | | E(DIHE)=2817.500 E(IMPR)=94.223 E(VDW )=1851.171 E(ELEC)=-27126.175 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=60.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.708 E(kin)=6.158 temperature=0.345 | | Etotal =8.183 grad(E)=0.096 E(BOND)=34.124 E(ANGL)=8.309 | | E(DIHE)=4.659 E(IMPR)=2.808 E(VDW )=14.771 E(ELEC)=43.047 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19991.563 E(kin)=914.594 temperature=51.258 | | Etotal =-20906.157 grad(E)=11.337 E(BOND)=913.327 E(ANGL)=426.199 | | E(DIHE)=2819.138 E(IMPR)=98.423 E(VDW )=1819.232 E(ELEC)=-27050.234 | | E(HARM)=0.000 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=60.300 | | 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)=144.991 E(kin)=32.734 temperature=1.835 | | Etotal =115.698 grad(E)=0.479 E(BOND)=38.078 E(ANGL)=21.461 | | E(DIHE)=4.822 E(IMPR)=5.471 E(VDW )=50.945 E(ELEC)=133.468 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20064.812 E(kin)=882.194 temperature=49.442 | | Etotal =-20947.006 grad(E)=11.271 E(BOND)=950.544 E(ANGL)=415.708 | | E(DIHE)=2823.169 E(IMPR)=96.129 E(VDW )=1771.706 E(ELEC)=-27075.079 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=63.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20076.987 E(kin)=890.026 temperature=49.881 | | Etotal =-20967.014 grad(E)=11.095 E(BOND)=903.840 E(ANGL)=413.344 | | E(DIHE)=2816.616 E(IMPR)=95.309 E(VDW )=1782.148 E(ELEC)=-27044.956 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=59.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.885 E(kin)=4.653 temperature=0.261 | | Etotal =7.958 grad(E)=0.089 E(BOND)=34.683 E(ANGL)=6.794 | | E(DIHE)=3.848 E(IMPR)=2.771 E(VDW )=26.716 E(ELEC)=41.263 | | E(HARM)=0.000 E(CDIH)=0.652 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20012.919 E(kin)=908.452 temperature=50.914 | | Etotal =-20921.371 grad(E)=11.276 E(BOND)=910.956 E(ANGL)=422.985 | | E(DIHE)=2818.507 E(IMPR)=97.644 E(VDW )=1809.961 E(ELEC)=-27048.915 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=60.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.924 E(kin)=30.368 temperature=1.702 | | Etotal =103.681 grad(E)=0.430 E(BOND)=37.484 E(ANGL)=19.696 | | E(DIHE)=4.725 E(IMPR)=5.117 E(VDW )=48.814 E(ELEC)=117.436 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.631 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00690 0.00046 -0.01328 ang. mom. [amu A/ps] : -74041.16247 216.31602 -18611.28475 kin. ener. [Kcal/mol] : 0.08024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20501.904 E(kin)=445.102 temperature=24.945 | | Etotal =-20947.006 grad(E)=11.271 E(BOND)=950.544 E(ANGL)=415.708 | | E(DIHE)=2823.169 E(IMPR)=96.129 E(VDW )=1771.706 E(ELEC)=-27075.079 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=63.635 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20972.462 E(kin)=462.770 temperature=25.936 | | Etotal =-21435.232 grad(E)=7.956 E(BOND)=821.120 E(ANGL)=321.404 | | E(DIHE)=2808.948 E(IMPR)=73.455 E(VDW )=1824.156 E(ELEC)=-27353.093 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=62.091 | | 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)=-20804.264 E(kin)=503.498 temperature=28.218 | | Etotal =-21307.762 grad(E)=8.551 E(BOND)=813.837 E(ANGL)=341.054 | | E(DIHE)=2815.555 E(IMPR)=80.336 E(VDW )=1757.452 E(ELEC)=-27181.413 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=58.566 | | 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)=143.410 E(kin)=33.613 temperature=1.884 | | Etotal =116.590 grad(E)=0.710 E(BOND)=30.855 E(ANGL)=19.965 | | E(DIHE)=4.220 E(IMPR)=4.936 E(VDW )=32.093 E(ELEC)=102.522 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=3.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21035.469 E(kin)=447.398 temperature=25.074 | | Etotal =-21482.868 grad(E)=7.501 E(BOND)=832.433 E(ANGL)=308.927 | | E(DIHE)=2818.244 E(IMPR)=73.182 E(VDW )=1905.574 E(ELEC)=-27485.494 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=57.278 | | 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)=-21012.519 E(kin)=453.228 temperature=25.401 | | Etotal =-21465.747 grad(E)=7.713 E(BOND)=797.785 E(ANGL)=322.276 | | E(DIHE)=2812.712 E(IMPR)=72.325 E(VDW )=1881.100 E(ELEC)=-27417.515 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=59.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.722 E(kin)=9.709 temperature=0.544 | | Etotal =16.194 grad(E)=0.253 E(BOND)=24.851 E(ANGL)=6.757 | | E(DIHE)=3.600 E(IMPR)=1.634 E(VDW )=29.537 E(ELEC)=54.500 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.349 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20908.391 E(kin)=478.363 temperature=26.810 | | Etotal =-21386.754 grad(E)=8.132 E(BOND)=805.811 E(ANGL)=331.665 | | E(DIHE)=2814.134 E(IMPR)=76.330 E(VDW )=1819.276 E(ELEC)=-27299.464 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=58.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.827 E(kin)=35.268 temperature=1.977 | | Etotal =114.750 grad(E)=0.678 E(BOND)=29.142 E(ANGL)=17.615 | | E(DIHE)=4.172 E(IMPR)=5.437 E(VDW )=69.090 E(ELEC)=143.794 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=2.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21035.620 E(kin)=451.784 temperature=25.320 | | Etotal =-21487.404 grad(E)=7.477 E(BOND)=818.743 E(ANGL)=310.245 | | E(DIHE)=2811.935 E(IMPR)=72.974 E(VDW )=1921.962 E(ELEC)=-27490.047 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=59.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21038.141 E(kin)=446.222 temperature=25.008 | | Etotal =-21484.363 grad(E)=7.611 E(BOND)=797.102 E(ANGL)=315.950 | | E(DIHE)=2813.529 E(IMPR)=71.729 E(VDW )=1909.127 E(ELEC)=-27456.913 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=58.273 | | 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)=1.723 E(kin)=7.167 temperature=0.402 | | Etotal =7.079 grad(E)=0.164 E(BOND)=23.546 E(ANGL)=6.365 | | E(DIHE)=2.326 E(IMPR)=1.378 E(VDW )=7.269 E(ELEC)=22.369 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.033 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20951.641 E(kin)=467.649 temperature=26.209 | | Etotal =-21419.290 grad(E)=7.958 E(BOND)=802.908 E(ANGL)=326.427 | | E(DIHE)=2813.932 E(IMPR)=74.797 E(VDW )=1849.226 E(ELEC)=-27351.947 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=58.723 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.862 E(kin)=32.801 temperature=1.838 | | Etotal =104.462 grad(E)=0.613 E(BOND)=27.710 E(ANGL)=16.590 | | E(DIHE)=3.673 E(IMPR)=5.004 E(VDW )=70.668 E(ELEC)=139.499 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21005.360 E(kin)=434.389 temperature=24.345 | | Etotal =-21439.749 grad(E)=7.972 E(BOND)=826.231 E(ANGL)=334.957 | | E(DIHE)=2807.266 E(IMPR)=76.293 E(VDW )=1862.205 E(ELEC)=-27408.445 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=55.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21024.429 E(kin)=442.230 temperature=24.785 | | Etotal =-21466.659 grad(E)=7.669 E(BOND)=795.898 E(ANGL)=321.568 | | E(DIHE)=2808.302 E(IMPR)=74.330 E(VDW )=1878.816 E(ELEC)=-27410.882 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=58.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.490 E(kin)=5.041 temperature=0.283 | | Etotal =11.997 grad(E)=0.111 E(BOND)=22.585 E(ANGL)=5.601 | | E(DIHE)=1.619 E(IMPR)=1.751 E(VDW )=22.802 E(ELEC)=35.593 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=1.932 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20969.838 E(kin)=461.295 temperature=25.853 | | Etotal =-21431.133 grad(E)=7.886 E(BOND)=801.155 E(ANGL)=325.212 | | E(DIHE)=2812.525 E(IMPR)=74.680 E(VDW )=1856.624 E(ELEC)=-27366.681 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=58.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.230 E(kin)=30.568 temperature=1.713 | | Etotal =92.956 grad(E)=0.548 E(BOND)=26.695 E(ANGL)=14.788 | | E(DIHE)=4.088 E(IMPR)=4.426 E(VDW )=63.558 E(ELEC)=124.752 | | E(HARM)=0.000 E(CDIH)=0.682 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81289 -37.93037 12.30849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21439.749 grad(E)=7.972 E(BOND)=826.231 E(ANGL)=334.957 | | E(DIHE)=2807.266 E(IMPR)=76.293 E(VDW )=1862.205 E(ELEC)=-27408.445 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=55.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21447.605 grad(E)=7.742 E(BOND)=822.325 E(ANGL)=331.480 | | E(DIHE)=2807.251 E(IMPR)=75.657 E(VDW )=1862.081 E(ELEC)=-27408.128 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=55.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21507.884 grad(E)=5.787 E(BOND)=791.280 E(ANGL)=305.114 | | E(DIHE)=2807.155 E(IMPR)=71.174 E(VDW )=1861.039 E(ELEC)=-27405.279 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=55.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21576.829 grad(E)=4.242 E(BOND)=744.283 E(ANGL)=278.264 | | E(DIHE)=2807.234 E(IMPR)=70.298 E(VDW )=1858.911 E(ELEC)=-27397.590 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=55.324 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21602.635 grad(E)=6.364 E(BOND)=715.471 E(ANGL)=270.387 | | E(DIHE)=2807.166 E(IMPR)=80.342 E(VDW )=1855.784 E(ELEC)=-27393.082 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=55.205 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21605.895 grad(E)=4.652 E(BOND)=720.778 E(ANGL)=271.867 | | E(DIHE)=2807.159 E(IMPR)=70.582 E(VDW )=1856.530 E(ELEC)=-27394.212 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=55.232 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.939 grad(E)=2.345 E(BOND)=703.413 E(ANGL)=264.470 | | E(DIHE)=2806.964 E(IMPR)=62.184 E(VDW )=1853.259 E(ELEC)=-27391.282 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=55.158 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.961 grad(E)=2.660 E(BOND)=702.289 E(ANGL)=263.907 | | E(DIHE)=2806.947 E(IMPR)=62.937 E(VDW )=1852.639 E(ELEC)=-27390.680 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=55.148 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.112 grad(E)=2.030 E(BOND)=696.412 E(ANGL)=260.984 | | E(DIHE)=2806.898 E(IMPR)=59.741 E(VDW )=1850.730 E(ELEC)=-27391.058 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=55.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21655.930 grad(E)=2.523 E(BOND)=695.271 E(ANGL)=260.569 | | E(DIHE)=2806.918 E(IMPR)=61.063 E(VDW )=1850.172 E(ELEC)=-27391.174 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=55.107 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.475 grad(E)=2.964 E(BOND)=687.870 E(ANGL)=257.706 | | E(DIHE)=2807.334 E(IMPR)=61.916 E(VDW )=1847.225 E(ELEC)=-27392.945 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=55.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.475 grad(E)=2.984 E(BOND)=687.840 E(ANGL)=257.698 | | E(DIHE)=2807.337 E(IMPR)=61.979 E(VDW )=1847.206 E(ELEC)=-27392.956 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=55.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21686.455 grad(E)=1.806 E(BOND)=682.906 E(ANGL)=255.436 | | E(DIHE)=2807.546 E(IMPR)=57.812 E(VDW )=1844.186 E(ELEC)=-27395.600 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=55.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21687.622 grad(E)=2.197 E(BOND)=682.531 E(ANGL)=255.461 | | E(DIHE)=2807.658 E(IMPR)=58.744 E(VDW )=1843.249 E(ELEC)=-27396.489 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=55.157 | | 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= 0.0002 ----------------------- | Etotal =-21700.437 grad(E)=1.864 E(BOND)=680.518 E(ANGL)=252.920 | | E(DIHE)=2807.675 E(IMPR)=57.670 E(VDW )=1840.815 E(ELEC)=-27401.027 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=55.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21701.725 grad(E)=2.496 E(BOND)=680.898 E(ANGL)=252.522 | | E(DIHE)=2807.715 E(IMPR)=59.340 E(VDW )=1839.854 E(ELEC)=-27402.978 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=55.305 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21715.437 grad(E)=2.860 E(BOND)=684.557 E(ANGL)=249.913 | | E(DIHE)=2807.230 E(IMPR)=60.075 E(VDW )=1836.649 E(ELEC)=-27415.024 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=55.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21715.447 grad(E)=2.784 E(BOND)=684.385 E(ANGL)=249.933 | | E(DIHE)=2807.242 E(IMPR)=59.819 E(VDW )=1836.724 E(ELEC)=-27414.706 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=55.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21731.540 grad(E)=2.247 E(BOND)=688.916 E(ANGL)=248.393 | | E(DIHE)=2806.998 E(IMPR)=58.203 E(VDW )=1834.146 E(ELEC)=-27429.960 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=55.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21732.032 grad(E)=2.651 E(BOND)=690.489 E(ANGL)=248.569 | | E(DIHE)=2806.964 E(IMPR)=59.441 E(VDW )=1833.710 E(ELEC)=-27433.120 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=55.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21741.601 grad(E)=3.582 E(BOND)=696.775 E(ANGL)=248.166 | | E(DIHE)=2807.019 E(IMPR)=62.808 E(VDW )=1832.021 E(ELEC)=-27450.782 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=56.279 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21743.059 grad(E)=2.532 E(BOND)=694.287 E(ANGL)=247.898 | | E(DIHE)=2806.996 E(IMPR)=59.225 E(VDW )=1832.366 E(ELEC)=-27446.084 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=56.165 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21754.716 grad(E)=1.506 E(BOND)=697.725 E(ANGL)=246.566 | | E(DIHE)=2806.887 E(IMPR)=57.218 E(VDW )=1831.602 E(ELEC)=-27457.008 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=56.416 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21755.017 grad(E)=1.724 E(BOND)=698.958 E(ANGL)=246.570 | | E(DIHE)=2806.877 E(IMPR)=57.804 E(VDW )=1831.519 E(ELEC)=-27459.060 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=56.466 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.395 grad(E)=1.210 E(BOND)=698.187 E(ANGL)=245.078 | | E(DIHE)=2806.828 E(IMPR)=56.493 E(VDW )=1831.284 E(ELEC)=-27462.614 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=56.503 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21763.296 grad(E)=1.594 E(BOND)=698.627 E(ANGL)=244.861 | | E(DIHE)=2806.825 E(IMPR)=57.122 E(VDW )=1831.239 E(ELEC)=-27464.359 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=56.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21771.956 grad(E)=1.670 E(BOND)=695.805 E(ANGL)=243.616 | | E(DIHE)=2806.330 E(IMPR)=57.072 E(VDW )=1831.209 E(ELEC)=-27468.352 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=56.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21772.415 grad(E)=2.104 E(BOND)=695.510 E(ANGL)=243.592 | | E(DIHE)=2806.196 E(IMPR)=58.147 E(VDW )=1831.265 E(ELEC)=-27469.502 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=56.468 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21778.865 grad(E)=2.622 E(BOND)=692.839 E(ANGL)=244.027 | | E(DIHE)=2805.932 E(IMPR)=60.019 E(VDW )=1831.849 E(ELEC)=-27475.868 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=56.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-21779.469 grad(E)=1.971 E(BOND)=693.117 E(ANGL)=243.696 | | E(DIHE)=2805.985 E(IMPR)=58.166 E(VDW )=1831.663 E(ELEC)=-27474.430 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=56.401 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.625 grad(E)=1.155 E(BOND)=690.643 E(ANGL)=243.700 | | E(DIHE)=2805.969 E(IMPR)=56.556 E(VDW )=1832.244 E(ELEC)=-27479.000 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=56.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.537 grad(E)=1.422 E(BOND)=690.433 E(ANGL)=244.197 | | E(DIHE)=2805.979 E(IMPR)=57.108 E(VDW )=1832.616 E(ELEC)=-27481.115 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=56.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21793.711 grad(E)=1.545 E(BOND)=688.159 E(ANGL)=242.595 | | E(DIHE)=2805.699 E(IMPR)=57.516 E(VDW )=1832.993 E(ELEC)=-27482.989 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=56.080 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.760 grad(E)=1.703 E(BOND)=688.061 E(ANGL)=242.505 | | E(DIHE)=2805.672 E(IMPR)=57.817 E(VDW )=1833.045 E(ELEC)=-27483.189 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=56.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.596 grad(E)=1.934 E(BOND)=686.537 E(ANGL)=241.232 | | E(DIHE)=2805.413 E(IMPR)=58.685 E(VDW )=1833.537 E(ELEC)=-27485.347 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=55.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21797.887 grad(E)=1.486 E(BOND)=686.683 E(ANGL)=241.368 | | E(DIHE)=2805.463 E(IMPR)=57.741 E(VDW )=1833.414 E(ELEC)=-27484.896 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=55.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21802.934 grad(E)=1.136 E(BOND)=685.731 E(ANGL)=240.735 | | E(DIHE)=2805.482 E(IMPR)=57.153 E(VDW )=1833.821 E(ELEC)=-27487.998 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=55.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.849 grad(E)=1.761 E(BOND)=685.724 E(ANGL)=240.813 | | E(DIHE)=2805.566 E(IMPR)=58.202 E(VDW )=1834.632 E(ELEC)=-27492.722 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=55.828 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21809.964 grad(E)=2.443 E(BOND)=688.934 E(ANGL)=241.935 | | E(DIHE)=2806.076 E(IMPR)=59.144 E(VDW )=1836.833 E(ELEC)=-27504.665 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=55.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21811.220 grad(E)=1.543 E(BOND)=687.466 E(ANGL)=241.272 | | E(DIHE)=2805.890 E(IMPR)=57.074 E(VDW )=1836.045 E(ELEC)=-27500.786 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=55.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21816.749 grad(E)=1.101 E(BOND)=689.527 E(ANGL)=241.094 | | E(DIHE)=2805.969 E(IMPR)=56.173 E(VDW )=1837.431 E(ELEC)=-27508.815 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=55.803 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21817.473 grad(E)=1.467 E(BOND)=691.245 E(ANGL)=241.398 | | E(DIHE)=2806.035 E(IMPR)=56.634 E(VDW )=1838.220 E(ELEC)=-27512.945 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=55.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21822.185 grad(E)=1.862 E(BOND)=693.985 E(ANGL)=240.903 | | E(DIHE)=2805.823 E(IMPR)=57.177 E(VDW )=1840.378 E(ELEC)=-27522.370 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=55.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21822.319 grad(E)=1.583 E(BOND)=693.409 E(ANGL)=240.868 | | E(DIHE)=2805.838 E(IMPR)=56.632 E(VDW )=1840.048 E(ELEC)=-27521.030 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=55.848 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.728 grad(E)=1.903 E(BOND)=694.932 E(ANGL)=239.836 | | E(DIHE)=2805.756 E(IMPR)=57.177 E(VDW )=1842.072 E(ELEC)=-27527.513 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=55.892 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21826.057 grad(E)=1.422 E(BOND)=694.375 E(ANGL)=239.941 | | E(DIHE)=2805.767 E(IMPR)=56.330 E(VDW )=1841.583 E(ELEC)=-27526.034 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=55.880 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.147 grad(E)=0.927 E(BOND)=694.787 E(ANGL)=238.753 | | E(DIHE)=2805.561 E(IMPR)=55.757 E(VDW )=1842.916 E(ELEC)=-27530.055 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=55.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21830.740 grad(E)=1.205 E(BOND)=695.494 E(ANGL)=238.381 | | E(DIHE)=2805.479 E(IMPR)=56.242 E(VDW )=1843.703 E(ELEC)=-27532.267 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=55.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21834.230 grad(E)=1.415 E(BOND)=696.387 E(ANGL)=237.529 | | E(DIHE)=2805.240 E(IMPR)=57.093 E(VDW )=1845.493 E(ELEC)=-27538.324 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=55.921 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21834.235 grad(E)=1.469 E(BOND)=696.451 E(ANGL)=237.515 | | E(DIHE)=2805.231 E(IMPR)=57.201 E(VDW )=1845.566 E(ELEC)=-27538.558 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=55.922 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.747 grad(E)=1.198 E(BOND)=697.412 E(ANGL)=237.934 | | E(DIHE)=2805.242 E(IMPR)=56.645 E(VDW )=1847.497 E(ELEC)=-27544.851 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=56.004 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21837.747 grad(E)=1.204 E(BOND)=697.421 E(ANGL)=237.939 | | E(DIHE)=2805.242 E(IMPR)=56.652 E(VDW )=1847.507 E(ELEC)=-27544.882 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=56.004 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21841.378 grad(E)=0.834 E(BOND)=696.106 E(ANGL)=237.971 | | E(DIHE)=2805.136 E(IMPR)=56.042 E(VDW )=1848.778 E(ELEC)=-27547.731 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=56.136 | | 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= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21842.872 grad(E)=1.138 E(BOND)=695.570 E(ANGL)=238.636 | | E(DIHE)=2805.045 E(IMPR)=56.184 E(VDW )=1850.381 E(ELEC)=-27551.056 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=56.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21846.464 grad(E)=1.429 E(BOND)=692.165 E(ANGL)=237.252 | | E(DIHE)=2804.752 E(IMPR)=56.065 E(VDW )=1853.138 E(ELEC)=-27553.080 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=56.615 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.639 grad(E)=1.159 E(BOND)=692.534 E(ANGL)=237.339 | | E(DIHE)=2804.796 E(IMPR)=55.733 E(VDW )=1852.624 E(ELEC)=-27552.724 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=56.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.808 grad(E)=2.477 E(BOND)=690.802 E(ANGL)=236.767 | | E(DIHE)=2804.724 E(IMPR)=57.886 E(VDW )=1855.214 E(ELEC)=-27555.728 | | E(HARM)=0.000 E(CDIH)=6.669 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= 58 ------ stepsize= -0.0002 ----------------------- | Etotal =-21848.565 grad(E)=1.134 E(BOND)=691.375 E(ANGL)=236.861 | | E(DIHE)=2804.752 E(IMPR)=55.509 E(VDW )=1853.918 E(ELEC)=-27554.263 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=56.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.003 grad(E)=0.742 E(BOND)=690.875 E(ANGL)=236.825 | | E(DIHE)=2804.749 E(IMPR)=55.046 E(VDW )=1855.287 E(ELEC)=-27557.002 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=56.849 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21851.285 grad(E)=0.953 E(BOND)=690.885 E(ANGL)=236.964 | | E(DIHE)=2804.757 E(IMPR)=55.247 E(VDW )=1855.958 E(ELEC)=-27558.300 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=56.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21853.824 grad(E)=0.858 E(BOND)=690.997 E(ANGL)=237.011 | | E(DIHE)=2804.698 E(IMPR)=55.111 E(VDW )=1857.508 E(ELEC)=-27562.331 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=56.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.116 grad(E)=1.181 E(BOND)=691.285 E(ANGL)=237.199 | | E(DIHE)=2804.680 E(IMPR)=55.504 E(VDW )=1858.267 E(ELEC)=-27564.236 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=57.031 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.364 grad(E)=1.322 E(BOND)=691.918 E(ANGL)=237.092 | | E(DIHE)=2804.639 E(IMPR)=55.510 E(VDW )=1860.583 E(ELEC)=-27569.503 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=57.098 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21856.464 grad(E)=1.078 E(BOND)=691.726 E(ANGL)=237.050 | | E(DIHE)=2804.643 E(IMPR)=55.189 E(VDW )=1860.176 E(ELEC)=-27568.604 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=57.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.027 grad(E)=0.761 E(BOND)=691.752 E(ANGL)=236.321 | | E(DIHE)=2804.702 E(IMPR)=54.654 E(VDW )=1861.695 E(ELEC)=-27571.648 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=57.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21859.302 grad(E)=0.992 E(BOND)=692.023 E(ANGL)=236.157 | | E(DIHE)=2804.741 E(IMPR)=54.812 E(VDW )=1862.408 E(ELEC)=-27573.021 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=57.113 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.198 grad(E)=1.235 E(BOND)=693.077 E(ANGL)=235.657 | | E(DIHE)=2804.887 E(IMPR)=55.401 E(VDW )=1864.317 E(ELEC)=-27577.869 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=57.043 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.287 grad(E)=1.005 E(BOND)=692.808 E(ANGL)=235.691 | | E(DIHE)=2804.859 E(IMPR)=55.036 E(VDW )=1863.973 E(ELEC)=-27577.023 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=57.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.571 grad(E)=0.793 E(BOND)=694.344 E(ANGL)=235.688 | | E(DIHE)=2805.079 E(IMPR)=54.880 E(VDW )=1865.688 E(ELEC)=-27582.304 | | E(HARM)=0.000 E(CDIH)=6.166 E(NCS )=0.000 E(NOE )=56.888 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21863.623 grad(E)=0.916 E(BOND)=694.709 E(ANGL)=235.748 | | E(DIHE)=2805.122 E(IMPR)=55.028 E(VDW )=1866.000 E(ELEC)=-27583.235 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=56.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21865.986 grad(E)=0.786 E(BOND)=696.203 E(ANGL)=235.960 | | E(DIHE)=2805.038 E(IMPR)=55.005 E(VDW )=1867.869 E(ELEC)=-27588.998 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=56.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21866.103 grad(E)=0.972 E(BOND)=696.780 E(ANGL)=236.120 | | E(DIHE)=2805.026 E(IMPR)=55.230 E(VDW )=1868.406 E(ELEC)=-27590.599 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=56.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21867.402 grad(E)=1.662 E(BOND)=697.348 E(ANGL)=236.004 | | E(DIHE)=2804.914 E(IMPR)=56.438 E(VDW )=1871.036 E(ELEC)=-27595.783 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=56.289 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21867.783 grad(E)=1.081 E(BOND)=697.028 E(ANGL)=235.944 | | E(DIHE)=2804.947 E(IMPR)=55.511 E(VDW )=1870.170 E(ELEC)=-27594.113 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=56.371 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.845 grad(E)=0.701 E(BOND)=696.500 E(ANGL)=235.761 | | E(DIHE)=2804.963 E(IMPR)=55.162 E(VDW )=1871.952 E(ELEC)=-27596.534 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=56.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21869.957 grad(E)=0.850 E(BOND)=696.479 E(ANGL)=235.790 | | E(DIHE)=2804.975 E(IMPR)=55.301 E(VDW )=1872.490 E(ELEC)=-27597.244 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=56.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.897 grad(E)=0.610 E(BOND)=695.229 E(ANGL)=235.419 | | E(DIHE)=2805.010 E(IMPR)=54.963 E(VDW )=1873.859 E(ELEC)=-27598.445 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=56.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.369 grad(E)=0.861 E(BOND)=694.593 E(ANGL)=235.341 | | E(DIHE)=2805.053 E(IMPR)=55.119 E(VDW )=1874.982 E(ELEC)=-27599.392 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=55.988 | | 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= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-21873.323 grad(E)=1.654 E(BOND)=693.995 E(ANGL)=235.331 | | E(DIHE)=2804.927 E(IMPR)=56.145 E(VDW )=1877.731 E(ELEC)=-27603.735 | | E(HARM)=0.000 E(CDIH)=6.400 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.872 grad(E)=0.979 E(BOND)=694.056 E(ANGL)=235.220 | | E(DIHE)=2804.969 E(IMPR)=55.173 E(VDW )=1876.676 E(ELEC)=-27602.102 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=55.921 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.522 grad(E)=0.705 E(BOND)=694.017 E(ANGL)=235.438 | | E(DIHE)=2804.906 E(IMPR)=54.815 E(VDW )=1878.447 E(ELEC)=-27605.524 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=55.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21875.538 grad(E)=0.774 E(BOND)=694.050 E(ANGL)=235.487 | | E(DIHE)=2804.901 E(IMPR)=54.867 E(VDW )=1878.643 E(ELEC)=-27605.893 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=55.934 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.997 grad(E)=0.608 E(BOND)=693.798 E(ANGL)=235.480 | | E(DIHE)=2804.970 E(IMPR)=54.655 E(VDW )=1879.810 E(ELEC)=-27607.945 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=56.024 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.274 grad(E)=0.873 E(BOND)=693.837 E(ANGL)=235.603 | | E(DIHE)=2805.026 E(IMPR)=54.814 E(VDW )=1880.604 E(ELEC)=-27609.309 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=56.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21878.233 grad(E)=1.364 E(BOND)=693.704 E(ANGL)=235.056 | | E(DIHE)=2805.005 E(IMPR)=55.517 E(VDW )=1882.627 E(ELEC)=-27612.177 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=56.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21878.473 grad(E)=0.902 E(BOND)=693.667 E(ANGL)=235.174 | | E(DIHE)=2805.009 E(IMPR)=54.910 E(VDW )=1881.992 E(ELEC)=-27611.291 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=56.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.145 grad(E)=0.597 E(BOND)=693.579 E(ANGL)=234.388 | | E(DIHE)=2804.879 E(IMPR)=54.694 E(VDW )=1883.436 E(ELEC)=-27613.297 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=56.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.452 grad(E)=0.791 E(BOND)=693.765 E(ANGL)=234.038 | | E(DIHE)=2804.805 E(IMPR)=54.866 E(VDW )=1884.399 E(ELEC)=-27614.595 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=56.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21882.011 grad(E)=0.819 E(BOND)=694.886 E(ANGL)=233.839 | | E(DIHE)=2804.757 E(IMPR)=54.600 E(VDW )=1886.464 E(ELEC)=-27619.032 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=56.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21882.012 grad(E)=0.841 E(BOND)=694.926 E(ANGL)=233.840 | | E(DIHE)=2804.756 E(IMPR)=54.616 E(VDW )=1886.521 E(ELEC)=-27619.153 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=56.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.352 grad(E)=0.839 E(BOND)=696.583 E(ANGL)=234.196 | | E(DIHE)=2804.625 E(IMPR)=54.563 E(VDW )=1888.795 E(ELEC)=-27624.716 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=56.389 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21883.379 grad(E)=0.727 E(BOND)=696.334 E(ANGL)=234.123 | | E(DIHE)=2804.640 E(IMPR)=54.459 E(VDW )=1888.509 E(ELEC)=-27624.027 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=56.376 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.786 grad(E)=0.520 E(BOND)=696.828 E(ANGL)=233.900 | | E(DIHE)=2804.538 E(IMPR)=54.422 E(VDW )=1890.061 E(ELEC)=-27627.167 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=56.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21885.021 grad(E)=0.709 E(BOND)=697.341 E(ANGL)=233.878 | | E(DIHE)=2804.488 E(IMPR)=54.654 E(VDW )=1891.023 E(ELEC)=-27629.076 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=56.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21886.440 grad(E)=0.952 E(BOND)=697.249 E(ANGL)=232.643 | | E(DIHE)=2804.588 E(IMPR)=54.897 E(VDW )=1893.289 E(ELEC)=-27632.102 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=56.731 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21886.451 grad(E)=0.871 E(BOND)=697.223 E(ANGL)=232.724 | | E(DIHE)=2804.577 E(IMPR)=54.810 E(VDW )=1893.098 E(ELEC)=-27631.851 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=56.715 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.621 grad(E)=0.970 E(BOND)=697.133 E(ANGL)=231.922 | | E(DIHE)=2804.717 E(IMPR)=54.909 E(VDW )=1895.200 E(ELEC)=-27634.693 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=56.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21887.661 grad(E)=0.810 E(BOND)=697.110 E(ANGL)=232.020 | | E(DIHE)=2804.694 E(IMPR)=54.746 E(VDW )=1894.872 E(ELEC)=-27634.257 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=56.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.125 grad(E)=0.557 E(BOND)=697.040 E(ANGL)=231.928 | | E(DIHE)=2804.806 E(IMPR)=54.383 E(VDW )=1896.449 E(ELEC)=-27636.886 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=57.004 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21889.400 grad(E)=0.755 E(BOND)=697.204 E(ANGL)=232.001 | | E(DIHE)=2804.898 E(IMPR)=54.430 E(VDW )=1897.511 E(ELEC)=-27638.616 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=57.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21890.555 grad(E)=1.093 E(BOND)=697.576 E(ANGL)=232.624 | | E(DIHE)=2804.896 E(IMPR)=54.560 E(VDW )=1899.739 E(ELEC)=-27643.085 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=57.133 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21890.622 grad(E)=0.874 E(BOND)=697.446 E(ANGL)=232.467 | | E(DIHE)=2804.894 E(IMPR)=54.365 E(VDW )=1899.311 E(ELEC)=-27642.240 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=57.124 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.739 grad(E)=0.733 E(BOND)=697.551 E(ANGL)=232.857 | | E(DIHE)=2804.800 E(IMPR)=54.162 E(VDW )=1901.037 E(ELEC)=-27645.315 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=57.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21891.747 grad(E)=0.671 E(BOND)=697.522 E(ANGL)=232.813 | | E(DIHE)=2804.807 E(IMPR)=54.120 E(VDW )=1900.898 E(ELEC)=-27645.071 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=57.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.772 grad(E)=0.464 E(BOND)=696.912 E(ANGL)=232.718 | | E(DIHE)=2804.756 E(IMPR)=53.779 E(VDW )=1901.749 E(ELEC)=-27645.862 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=57.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.209 grad(E)=0.623 E(BOND)=696.443 E(ANGL)=232.789 | | E(DIHE)=2804.708 E(IMPR)=53.646 E(VDW )=1902.797 E(ELEC)=-27646.810 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=57.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-21894.371 grad(E)=0.875 E(BOND)=695.462 E(ANGL)=232.668 | | E(DIHE)=2804.713 E(IMPR)=53.876 E(VDW )=1904.459 E(ELEC)=-27648.559 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=56.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.378 grad(E)=0.812 E(BOND)=695.506 E(ANGL)=232.661 | | E(DIHE)=2804.712 E(IMPR)=53.816 E(VDW )=1904.339 E(ELEC)=-27648.436 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=56.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21895.260 grad(E)=0.884 E(BOND)=695.417 E(ANGL)=232.685 | | E(DIHE)=2804.647 E(IMPR)=54.143 E(VDW )=1905.884 E(ELEC)=-27650.854 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=56.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.316 grad(E)=0.691 E(BOND)=695.392 E(ANGL)=232.653 | | E(DIHE)=2804.658 E(IMPR)=53.926 E(VDW )=1905.576 E(ELEC)=-27650.379 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=56.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.310 grad(E)=0.501 E(BOND)=695.792 E(ANGL)=232.737 | | E(DIHE)=2804.604 E(IMPR)=53.913 E(VDW )=1906.415 E(ELEC)=-27652.546 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=56.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.596 grad(E)=0.718 E(BOND)=696.324 E(ANGL)=232.932 | | E(DIHE)=2804.562 E(IMPR)=54.179 E(VDW )=1907.182 E(ELEC)=-27654.487 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=56.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21897.525 grad(E)=0.930 E(BOND)=697.211 E(ANGL)=233.180 | | E(DIHE)=2804.678 E(IMPR)=54.117 E(VDW )=1908.704 E(ELEC)=-27658.038 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=56.597 | | 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 =-21897.601 grad(E)=0.714 E(BOND)=696.966 E(ANGL)=233.093 | | E(DIHE)=2804.651 E(IMPR)=53.954 E(VDW )=1908.372 E(ELEC)=-27657.277 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=56.623 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21898.768 grad(E)=0.560 E(BOND)=697.162 E(ANGL)=232.995 | | E(DIHE)=2804.737 E(IMPR)=53.677 E(VDW )=1909.554 E(ELEC)=-27659.446 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=56.530 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21898.807 grad(E)=0.663 E(BOND)=697.263 E(ANGL)=233.012 | | E(DIHE)=2804.757 E(IMPR)=53.723 E(VDW )=1909.818 E(ELEC)=-27659.918 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=56.510 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21899.881 grad(E)=0.741 E(BOND)=697.590 E(ANGL)=232.660 | | E(DIHE)=2804.682 E(IMPR)=53.876 E(VDW )=1911.161 E(ELEC)=-27662.250 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=56.371 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21899.882 grad(E)=0.762 E(BOND)=697.607 E(ANGL)=232.654 | | E(DIHE)=2804.680 E(IMPR)=53.898 E(VDW )=1911.202 E(ELEC)=-27662.318 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=56.367 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.836 grad(E)=0.749 E(BOND)=698.541 E(ANGL)=232.544 | | E(DIHE)=2804.667 E(IMPR)=53.958 E(VDW )=1912.637 E(ELEC)=-27665.472 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=56.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21900.848 grad(E)=0.669 E(BOND)=698.425 E(ANGL)=232.543 | | E(DIHE)=2804.667 E(IMPR)=53.883 E(VDW )=1912.490 E(ELEC)=-27665.155 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=56.265 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21901.911 grad(E)=0.485 E(BOND)=699.085 E(ANGL)=232.678 | | E(DIHE)=2804.751 E(IMPR)=53.786 E(VDW )=1913.394 E(ELEC)=-27667.895 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=56.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21902.144 grad(E)=0.681 E(BOND)=699.740 E(ANGL)=232.891 | | E(DIHE)=2804.820 E(IMPR)=53.944 E(VDW )=1914.074 E(ELEC)=-27669.909 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=56.243 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21902.761 grad(E)=1.247 E(BOND)=699.907 E(ANGL)=232.990 | | E(DIHE)=2804.917 E(IMPR)=54.588 E(VDW )=1915.732 E(ELEC)=-27673.282 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=56.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-21902.995 grad(E)=0.784 E(BOND)=699.774 E(ANGL)=232.908 | | E(DIHE)=2804.881 E(IMPR)=54.062 E(VDW )=1915.155 E(ELEC)=-27672.126 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=56.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.024 grad(E)=0.490 E(BOND)=699.341 E(ANGL)=232.754 | | E(DIHE)=2804.906 E(IMPR)=53.817 E(VDW )=1916.292 E(ELEC)=-27673.549 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=56.284 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21904.072 grad(E)=0.582 E(BOND)=699.289 E(ANGL)=232.753 | | E(DIHE)=2804.914 E(IMPR)=53.862 E(VDW )=1916.599 E(ELEC)=-27673.925 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=56.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.938 grad(E)=0.410 E(BOND)=698.679 E(ANGL)=232.353 | | E(DIHE)=2804.899 E(IMPR)=53.727 E(VDW )=1917.439 E(ELEC)=-27674.465 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=56.323 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.168 grad(E)=0.571 E(BOND)=698.328 E(ANGL)=232.117 | | E(DIHE)=2804.895 E(IMPR)=53.811 E(VDW )=1918.160 E(ELEC)=-27674.916 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=56.352 | | 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= 129 ------ stepsize= 0.0004 ----------------------- | Etotal =-21906.238 grad(E)=0.597 E(BOND)=697.903 E(ANGL)=232.320 | | E(DIHE)=2805.019 E(IMPR)=53.743 E(VDW )=1919.698 E(ELEC)=-27677.406 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=56.504 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21906.238 grad(E)=0.607 E(BOND)=697.902 E(ANGL)=232.327 | | E(DIHE)=2805.021 E(IMPR)=53.749 E(VDW )=1919.723 E(ELEC)=-27677.446 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=56.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21906.951 grad(E)=0.952 E(BOND)=697.844 E(ANGL)=232.765 | | E(DIHE)=2805.082 E(IMPR)=54.092 E(VDW )=1921.386 E(ELEC)=-27680.787 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=56.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21907.041 grad(E)=0.697 E(BOND)=697.805 E(ANGL)=232.618 | | E(DIHE)=2805.065 E(IMPR)=53.840 E(VDW )=1920.966 E(ELEC)=-27679.954 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=56.620 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.948 grad(E)=0.520 E(BOND)=697.957 E(ANGL)=232.824 | | E(DIHE)=2805.001 E(IMPR)=53.770 E(VDW )=1922.219 E(ELEC)=-27682.484 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=56.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21907.964 grad(E)=0.588 E(BOND)=698.012 E(ANGL)=232.874 | | E(DIHE)=2804.993 E(IMPR)=53.822 E(VDW )=1922.410 E(ELEC)=-27682.864 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=56.733 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.790 grad(E)=0.539 E(BOND)=698.030 E(ANGL)=232.447 | | E(DIHE)=2804.967 E(IMPR)=53.835 E(VDW )=1923.315 E(ELEC)=-27684.219 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=56.791 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.843 grad(E)=0.690 E(BOND)=698.091 E(ANGL)=232.344 | | E(DIHE)=2804.960 E(IMPR)=53.954 E(VDW )=1923.617 E(ELEC)=-27684.661 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=56.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.605 grad(E)=0.661 E(BOND)=698.446 E(ANGL)=232.018 | | E(DIHE)=2805.069 E(IMPR)=53.678 E(VDW )=1924.850 E(ELEC)=-27686.532 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=56.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21909.619 grad(E)=0.579 E(BOND)=698.383 E(ANGL)=232.041 | | E(DIHE)=2805.055 E(IMPR)=53.648 E(VDW )=1924.702 E(ELEC)=-27686.312 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=56.866 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.382 grad(E)=0.471 E(BOND)=698.590 E(ANGL)=232.010 | | E(DIHE)=2805.129 E(IMPR)=53.513 E(VDW )=1925.535 E(ELEC)=-27688.037 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=56.883 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21910.510 grad(E)=0.671 E(BOND)=698.810 E(ANGL)=232.049 | | E(DIHE)=2805.178 E(IMPR)=53.595 E(VDW )=1926.050 E(ELEC)=-27689.086 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=56.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21911.104 grad(E)=0.799 E(BOND)=699.844 E(ANGL)=232.368 | | E(DIHE)=2805.283 E(IMPR)=53.725 E(VDW )=1927.453 E(ELEC)=-27692.687 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=56.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21911.178 grad(E)=0.577 E(BOND)=699.544 E(ANGL)=232.262 | | E(DIHE)=2805.255 E(IMPR)=53.544 E(VDW )=1927.098 E(ELEC)=-27691.787 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=56.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21911.902 grad(E)=0.392 E(BOND)=700.124 E(ANGL)=232.295 | | E(DIHE)=2805.297 E(IMPR)=53.467 E(VDW )=1927.859 E(ELEC)=-27693.825 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=56.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21912.092 grad(E)=0.531 E(BOND)=700.745 E(ANGL)=232.401 | | E(DIHE)=2805.338 E(IMPR)=53.569 E(VDW )=1928.505 E(ELEC)=-27695.527 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=56.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21912.991 grad(E)=0.503 E(BOND)=700.853 E(ANGL)=232.102 | | E(DIHE)=2805.287 E(IMPR)=53.727 E(VDW )=1929.628 E(ELEC)=-27697.380 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=56.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21913.018 grad(E)=0.595 E(BOND)=700.924 E(ANGL)=232.071 | | E(DIHE)=2805.279 E(IMPR)=53.824 E(VDW )=1929.862 E(ELEC)=-27697.758 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=56.868 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21913.332 grad(E)=1.130 E(BOND)=700.389 E(ANGL)=231.890 | | E(DIHE)=2805.282 E(IMPR)=54.363 E(VDW )=1931.182 E(ELEC)=-27699.195 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=56.813 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21913.576 grad(E)=0.640 E(BOND)=700.549 E(ANGL)=231.924 | | E(DIHE)=2805.280 E(IMPR)=53.883 E(VDW )=1930.652 E(ELEC)=-27698.626 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=56.834 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21914.325 grad(E)=0.400 E(BOND)=700.067 E(ANGL)=231.923 | | E(DIHE)=2805.306 E(IMPR)=53.632 E(VDW )=1931.426 E(ELEC)=-27699.453 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=56.794 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21914.426 grad(E)=0.508 E(BOND)=699.904 E(ANGL)=231.981 | | E(DIHE)=2805.324 E(IMPR)=53.625 E(VDW )=1931.837 E(ELEC)=-27699.882 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=56.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21915.127 grad(E)=0.424 E(BOND)=699.982 E(ANGL)=232.403 | | E(DIHE)=2805.304 E(IMPR)=53.401 E(VDW )=1932.468 E(ELEC)=-27701.476 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=56.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21915.212 grad(E)=0.577 E(BOND)=700.100 E(ANGL)=232.660 | | E(DIHE)=2805.298 E(IMPR)=53.406 E(VDW )=1932.783 E(ELEC)=-27702.255 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=56.747 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21915.676 grad(E)=0.814 E(BOND)=699.981 E(ANGL)=233.268 | | E(DIHE)=2805.235 E(IMPR)=53.571 E(VDW )=1933.662 E(ELEC)=-27704.156 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=56.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21915.770 grad(E)=0.553 E(BOND)=699.974 E(ANGL)=233.066 | | E(DIHE)=2805.252 E(IMPR)=53.370 E(VDW )=1933.403 E(ELEC)=-27703.605 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=56.738 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21916.429 grad(E)=0.405 E(BOND)=699.310 E(ANGL)=233.178 | | E(DIHE)=2805.197 E(IMPR)=53.332 E(VDW )=1933.994 E(ELEC)=-27704.171 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=56.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21916.499 grad(E)=0.527 E(BOND)=699.077 E(ANGL)=233.268 | | E(DIHE)=2805.175 E(IMPR)=53.421 E(VDW )=1934.262 E(ELEC)=-27704.421 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=56.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21917.171 grad(E)=0.558 E(BOND)=698.294 E(ANGL)=233.031 | | E(DIHE)=2805.220 E(IMPR)=53.393 E(VDW )=1935.026 E(ELEC)=-27704.850 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=56.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.171 grad(E)=0.561 E(BOND)=698.291 E(ANGL)=233.030 | | E(DIHE)=2805.220 E(IMPR)=53.394 E(VDW )=1935.030 E(ELEC)=-27704.853 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=56.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21917.786 grad(E)=0.552 E(BOND)=698.392 E(ANGL)=232.872 | | E(DIHE)=2805.165 E(IMPR)=53.508 E(VDW )=1935.761 E(ELEC)=-27706.204 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=56.639 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.790 grad(E)=0.507 E(BOND)=698.372 E(ANGL)=232.877 | | E(DIHE)=2805.169 E(IMPR)=53.468 E(VDW )=1935.702 E(ELEC)=-27706.097 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=56.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.442 grad(E)=0.367 E(BOND)=699.057 E(ANGL)=233.040 | | E(DIHE)=2805.117 E(IMPR)=53.405 E(VDW )=1936.206 E(ELEC)=-27707.904 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=56.602 | | 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 795615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.504 grad(E)=0.471 E(BOND)=699.408 E(ANGL)=233.149 | | E(DIHE)=2805.098 E(IMPR)=53.465 E(VDW )=1936.418 E(ELEC)=-27708.649 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=56.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.086 grad(E)=0.635 E(BOND)=699.936 E(ANGL)=233.522 | | E(DIHE)=2805.068 E(IMPR)=53.396 E(VDW )=1936.940 E(ELEC)=-27710.401 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=56.539 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.087 grad(E)=0.603 E(BOND)=699.902 E(ANGL)=233.498 | | E(DIHE)=2805.069 E(IMPR)=53.382 E(VDW )=1936.914 E(ELEC)=-27710.313 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=56.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21919.549 grad(E)=0.602 E(BOND)=700.313 E(ANGL)=233.555 | | E(DIHE)=2805.017 E(IMPR)=53.284 E(VDW )=1937.326 E(ELEC)=-27711.443 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=56.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.570 grad(E)=0.488 E(BOND)=700.223 E(ANGL)=233.533 | | E(DIHE)=2805.025 E(IMPR)=53.235 E(VDW )=1937.253 E(ELEC)=-27711.247 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=56.517 | | 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= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-21920.064 grad(E)=0.348 E(BOND)=700.343 E(ANGL)=233.167 | | E(DIHE)=2805.001 E(IMPR)=53.161 E(VDW )=1937.363 E(ELEC)=-27711.560 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=56.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.318 grad(E)=0.463 E(BOND)=700.658 E(ANGL)=232.752 | | E(DIHE)=2804.972 E(IMPR)=53.221 E(VDW )=1937.525 E(ELEC)=-27711.990 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=56.539 | | 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= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-21920.929 grad(E)=0.590 E(BOND)=701.109 E(ANGL)=232.476 | | E(DIHE)=2805.047 E(IMPR)=53.366 E(VDW )=1937.729 E(ELEC)=-27713.247 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=56.595 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.934 grad(E)=0.538 E(BOND)=701.054 E(ANGL)=232.490 | | E(DIHE)=2805.040 E(IMPR)=53.325 E(VDW )=1937.710 E(ELEC)=-27713.138 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=56.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.343 grad(E)=0.696 E(BOND)=701.291 E(ANGL)=232.578 | | E(DIHE)=2805.025 E(IMPR)=53.636 E(VDW )=1937.889 E(ELEC)=-27714.356 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=56.639 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21921.395 grad(E)=0.505 E(BOND)=701.203 E(ANGL)=232.538 | | E(DIHE)=2805.028 E(IMPR)=53.453 E(VDW )=1937.842 E(ELEC)=-27714.051 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=56.627 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.956 grad(E)=0.353 E(BOND)=700.972 E(ANGL)=232.641 | | E(DIHE)=2805.041 E(IMPR)=53.289 E(VDW )=1937.928 E(ELEC)=-27714.447 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=56.656 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21922.057 grad(E)=0.472 E(BOND)=700.900 E(ANGL)=232.758 | | E(DIHE)=2805.052 E(IMPR)=53.292 E(VDW )=1937.987 E(ELEC)=-27714.696 | | E(HARM)=0.000 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=56.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.552 grad(E)=0.598 E(BOND)=700.072 E(ANGL)=232.271 | | E(DIHE)=2805.044 E(IMPR)=53.351 E(VDW )=1937.975 E(ELEC)=-27714.054 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=56.744 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21922.563 grad(E)=0.520 E(BOND)=700.160 E(ANGL)=232.322 | | E(DIHE)=2805.044 E(IMPR)=53.302 E(VDW )=1937.975 E(ELEC)=-27714.136 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=56.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.010 grad(E)=0.500 E(BOND)=699.422 E(ANGL)=231.843 | | E(DIHE)=2804.990 E(IMPR)=53.381 E(VDW )=1937.905 E(ELEC)=-27713.394 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=56.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21923.016 grad(E)=0.446 E(BOND)=699.487 E(ANGL)=231.886 | | E(DIHE)=2804.995 E(IMPR)=53.342 E(VDW )=1937.912 E(ELEC)=-27713.473 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=56.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.439 grad(E)=0.412 E(BOND)=699.143 E(ANGL)=231.826 | | E(DIHE)=2804.947 E(IMPR)=53.322 E(VDW )=1937.863 E(ELEC)=-27713.342 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=56.830 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.469 grad(E)=0.531 E(BOND)=699.049 E(ANGL)=231.822 | | E(DIHE)=2804.932 E(IMPR)=53.383 E(VDW )=1937.848 E(ELEC)=-27713.296 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=56.842 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.916 grad(E)=0.445 E(BOND)=699.100 E(ANGL)=232.033 | | E(DIHE)=2804.847 E(IMPR)=53.241 E(VDW )=1937.765 E(ELEC)=-27713.713 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=56.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21923.916 grad(E)=0.440 E(BOND)=699.098 E(ANGL)=232.029 | | E(DIHE)=2804.848 E(IMPR)=53.239 E(VDW )=1937.766 E(ELEC)=-27713.707 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=56.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.374 grad(E)=0.312 E(BOND)=699.361 E(ANGL)=232.092 | | E(DIHE)=2804.767 E(IMPR)=53.143 E(VDW )=1937.627 E(ELEC)=-27714.324 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=56.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.513 grad(E)=0.433 E(BOND)=699.698 E(ANGL)=232.207 | | E(DIHE)=2804.698 E(IMPR)=53.170 E(VDW )=1937.503 E(ELEC)=-27714.894 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=57.023 | | 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= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-21925.016 grad(E)=0.571 E(BOND)=699.990 E(ANGL)=232.107 | | E(DIHE)=2804.694 E(IMPR)=53.195 E(VDW )=1937.161 E(ELEC)=-27715.375 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=57.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21925.024 grad(E)=0.505 E(BOND)=699.940 E(ANGL)=232.108 | | E(DIHE)=2804.694 E(IMPR)=53.158 E(VDW )=1937.199 E(ELEC)=-27715.321 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=57.115 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.289 grad(E)=0.707 E(BOND)=700.138 E(ANGL)=232.042 | | E(DIHE)=2804.704 E(IMPR)=53.283 E(VDW )=1936.963 E(ELEC)=-27715.550 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=57.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21925.369 grad(E)=0.456 E(BOND)=700.046 E(ANGL)=232.044 | | E(DIHE)=2804.700 E(IMPR)=53.129 E(VDW )=1937.038 E(ELEC)=-27715.477 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=57.146 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.783 grad(E)=0.308 E(BOND)=700.087 E(ANGL)=231.931 | | E(DIHE)=2804.691 E(IMPR)=53.069 E(VDW )=1936.979 E(ELEC)=-27715.627 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=57.135 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21925.872 grad(E)=0.412 E(BOND)=700.180 E(ANGL)=231.887 | | E(DIHE)=2804.689 E(IMPR)=53.122 E(VDW )=1936.940 E(ELEC)=-27715.734 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=57.128 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21926.331 grad(E)=0.417 E(BOND)=700.659 E(ANGL)=231.923 | | E(DIHE)=2804.701 E(IMPR)=53.116 E(VDW )=1936.843 E(ELEC)=-27716.670 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=57.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21926.342 grad(E)=0.484 E(BOND)=700.767 E(ANGL)=231.942 | | E(DIHE)=2804.703 E(IMPR)=53.150 E(VDW )=1936.826 E(ELEC)=-27716.839 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=57.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.662 grad(E)=0.577 E(BOND)=701.342 E(ANGL)=232.055 | | E(DIHE)=2804.740 E(IMPR)=53.180 E(VDW )=1936.698 E(ELEC)=-27717.811 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=57.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21926.698 grad(E)=0.425 E(BOND)=701.183 E(ANGL)=232.015 | | E(DIHE)=2804.730 E(IMPR)=53.096 E(VDW )=1936.728 E(ELEC)=-27717.577 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=57.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.095 grad(E)=0.300 E(BOND)=701.146 E(ANGL)=232.000 | | E(DIHE)=2804.729 E(IMPR)=53.005 E(VDW )=1936.647 E(ELEC)=-27717.666 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=57.051 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21927.198 grad(E)=0.408 E(BOND)=701.194 E(ANGL)=232.034 | | E(DIHE)=2804.731 E(IMPR)=53.016 E(VDW )=1936.585 E(ELEC)=-27717.737 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=57.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21927.544 grad(E)=0.583 E(BOND)=700.639 E(ANGL)=231.759 | | E(DIHE)=2804.663 E(IMPR)=53.187 E(VDW )=1936.388 E(ELEC)=-27717.107 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=56.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21927.566 grad(E)=0.464 E(BOND)=700.730 E(ANGL)=231.801 | | E(DIHE)=2804.675 E(IMPR)=53.096 E(VDW )=1936.426 E(ELEC)=-27717.231 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=57.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.011 grad(E)=0.323 E(BOND)=700.268 E(ANGL)=231.634 | | E(DIHE)=2804.679 E(IMPR)=52.917 E(VDW )=1936.222 E(ELEC)=-27716.674 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=56.966 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21928.031 grad(E)=0.385 E(BOND)=700.175 E(ANGL)=231.608 | | E(DIHE)=2804.681 E(IMPR)=52.915 E(VDW )=1936.171 E(ELEC)=-27716.527 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.913 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.293 E(NOE)= 4.287 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.917 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.031 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.235 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.275 E(NOE)= 3.772 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.932 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.132 E(NOE)= 0.873 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.954 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.154 E(NOE)= 1.179 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.968 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.966 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.913 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.293 E(NOE)= 4.287 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.917 ========== spectrum 1 restraint 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.809 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.159 E(NOE)= 1.260 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.666 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.386 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.246 E(NOE)= 3.031 ========== spectrum 1 restraint 91 ========== 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)= 0.731 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.371 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.579 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.129 E(NOE)= 0.838 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.681 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.888 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.642 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.191 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.235 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.275 E(NOE)= 3.772 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.177 E(NOE)= 1.558 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.348 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.178 E(NOE)= 1.583 ========== spectrum 1 restraint 213 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.807 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.143 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.153 E(NOE)= 1.177 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 419 ========== set-i-atoms 46 THR HN set-j-atoms 77 THR HG21 77 THR HG22 77 THR HG23 R= 4.630 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.120 E(NOE)= 0.724 ========== spectrum 1 restraint 509 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.672 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.488 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.128 E(NOE)= 0.821 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.541 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.624 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.144 E(NOE)= 1.032 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.092 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.216 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.176 E(NOE)= 1.544 ========== spectrum 1 restraint 1268 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 3.965 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.155 E(NOE)= 1.198 ========== spectrum 1 restraint 1377 ========== set-i-atoms 104 LEU HB1 104 LEU HB2 set-j-atoms 122 HIS HD2 R= 5.625 NOE= 0.00 (- 0.00/+ 5.51) Delta= -0.115 E(NOE)= 0.662 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 33 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.279806E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.185 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.815 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.729 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.728939 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 76 C | 77 N ) 1.277 1.329 -0.052 0.683 250.000 ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.841 250.000 ( 111 N | 111 CA ) 1.400 1.458 -0.058 0.843 250.000 ( 121 N | 121 CA ) 1.403 1.458 -0.055 0.768 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187754E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 C | 15 N | 15 CA ) 126.977 121.654 5.323 2.158 250.000 ( 30 CA | 30 CB | 30 HB2 ) 104.107 109.283 -5.177 0.408 50.000 ( 31 HN | 31 N | 31 CA ) 113.827 119.237 -5.410 0.446 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.283 109.283 -6.001 0.548 50.000 ( 38 CA | 38 CB | 38 HB2 ) 103.802 109.283 -5.481 0.458 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.042 108.693 5.349 0.436 50.000 ( 40 N | 40 CA | 40 C ) 105.830 111.140 -5.310 2.147 250.000 ( 74 N | 74 CA | 74 HA ) 113.560 108.051 5.509 0.462 50.000 ( 77 CA | 77 CB | 77 HB ) 102.828 108.278 -5.449 0.452 50.000 ( 80 HN | 80 N | 80 CA ) 112.884 119.237 -6.353 0.615 50.000 ( 97 HN | 97 N | 97 CA ) 113.577 119.237 -5.660 0.488 50.000 ( 100 N | 100 CA | 100 HA ) 101.879 108.051 -6.171 0.580 50.000 ( 121 HN | 121 N | 121 CA ) 111.862 119.237 -7.374 0.828 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.906 109.283 -7.377 0.829 50.000 ( 120 C | 121 N | 121 HN ) 124.834 119.249 5.585 0.475 50.000 ( 123 HN | 123 N | 123 CA ) 112.717 119.237 -6.520 0.647 50.000 ( 123 CB | 123 CG | 123 HG ) 101.312 109.249 -7.936 0.959 50.000 ( 122 C | 123 N | 123 HN ) 124.967 119.249 5.718 0.498 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.029 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02919 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 173.217 180.000 6.783 1.401 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) -173.307 180.000 -6.693 1.364 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.768 180.000 7.232 1.593 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -173.793 180.000 -6.207 1.174 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.549 180.000 -5.451 0.905 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.972 180.000 -5.028 0.770 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -174.080 180.000 -5.920 1.068 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.581 180.000 -6.419 1.255 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.923 180.000 5.077 0.785 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.996 180.000 5.004 0.763 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.225 180.000 -5.775 1.016 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -174.801 180.000 -5.199 0.823 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.107 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10734 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5986 SELRPN: 1960 atoms have been selected out of 5986 SELRPN: 1960 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 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 5986 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12078 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22085.986 grad(E)=2.573 E(BOND)=700.175 E(ANGL)=124.641 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1936.171 E(ELEC)=-27716.527 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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 795691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2908 ----------------------- | Etotal =4564.536 grad(E)=115.268 E(BOND)=9151.671 E(ANGL)=18414.775 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=2409.595 E(ELEC)=-28281.059 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-22086.078 grad(E)=2.574 E(BOND)=700.712 E(ANGL)=125.181 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1936.099 E(ELEC)=-27717.623 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-22086.237 grad(E)=2.573 E(BOND)=700.380 E(ANGL)=125.072 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1935.943 E(ELEC)=-27717.186 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-22086.409 grad(E)=2.581 E(BOND)=699.688 E(ANGL)=124.842 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1935.560 E(ELEC)=-27716.053 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22086.978 grad(E)=2.576 E(BOND)=698.932 E(ANGL)=124.758 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1935.236 E(ELEC)=-27715.457 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 7 ------ stepsize= 0.0016 ----------------------- | Etotal =-22087.579 grad(E)=2.575 E(BOND)=697.491 E(ANGL)=124.649 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1934.635 E(ELEC)=-27713.908 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 8 ------ stepsize= 0.0022 ----------------------- | Etotal =-22086.624 grad(E)=2.714 E(BOND)=707.871 E(ANGL)=129.970 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1934.398 E(ELEC)=-27728.417 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22087.737 grad(E)=2.577 E(BOND)=700.198 E(ANGL)=125.832 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1934.556 E(ELEC)=-27717.877 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22087.956 grad(E)=2.572 E(BOND)=701.042 E(ANGL)=125.134 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1934.326 E(ELEC)=-27718.012 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-22087.994 grad(E)=2.573 E(BOND)=701.631 E(ANGL)=124.731 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1934.187 E(ELEC)=-27718.096 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-22088.205 grad(E)=2.572 E(BOND)=701.243 E(ANGL)=124.478 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1933.848 E(ELEC)=-27717.328 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 13 ------ stepsize= 0.0041 ----------------------- | Etotal =-22088.786 grad(E)=2.598 E(BOND)=699.285 E(ANGL)=123.151 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1931.947 E(ELEC)=-27712.723 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-22089.194 grad(E)=2.600 E(BOND)=703.175 E(ANGL)=127.000 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1929.972 E(ELEC)=-27718.895 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 15 ------ stepsize= -0.0002 ----------------------- | Etotal =-22089.319 grad(E)=2.580 E(BOND)=701.838 E(ANGL)=125.594 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1930.587 E(ELEC)=-27716.892 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22089.577 grad(E)=2.571 E(BOND)=700.442 E(ANGL)=125.041 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1929.971 E(ELEC)=-27714.585 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-22089.601 grad(E)=2.572 E(BOND)=699.942 E(ANGL)=124.826 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1929.726 E(ELEC)=-27713.649 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22089.707 grad(E)=2.572 E(BOND)=699.598 E(ANGL)=124.736 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1929.491 E(ELEC)=-27713.086 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 19 ------ stepsize= 0.0030 ----------------------- | Etotal =-22089.970 grad(E)=2.595 E(BOND)=697.859 E(ANGL)=124.424 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1928.245 E(ELEC)=-27710.052 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-22090.541 grad(E)=2.579 E(BOND)=697.643 E(ANGL)=124.920 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1926.853 E(ELEC)=-27709.511 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22090.788 grad(E)=2.581 E(BOND)=697.572 E(ANGL)=125.690 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1925.231 E(ELEC)=-27708.835 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-22091.143 grad(E)=2.574 E(BOND)=697.538 E(ANGL)=124.592 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1923.817 E(ELEC)=-27706.644 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-22091.143 grad(E)=2.574 E(BOND)=697.533 E(ANGL)=124.614 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1923.845 E(ELEC)=-27706.690 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-22091.334 grad(E)=2.573 E(BOND)=700.035 E(ANGL)=125.155 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1923.479 E(ELEC)=-27709.557 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-22091.358 grad(E)=2.576 E(BOND)=701.315 E(ANGL)=125.444 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1923.301 E(ELEC)=-27710.972 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22091.491 grad(E)=2.582 E(BOND)=701.426 E(ANGL)=124.023 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1922.549 E(ELEC)=-27709.043 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22091.514 grad(E)=2.576 E(BOND)=701.375 E(ANGL)=124.376 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1922.754 E(ELEC)=-27709.572 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-22091.781 grad(E)=2.574 E(BOND)=701.340 E(ANGL)=124.317 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1922.185 E(ELEC)=-27709.177 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 29 ------ stepsize= 0.0016 ----------------------- | Etotal =-22092.145 grad(E)=2.584 E(BOND)=701.573 E(ANGL)=124.192 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1920.455 E(ELEC)=-27707.919 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =-22092.830 grad(E)=2.577 E(BOND)=701.176 E(ANGL)=126.005 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1918.574 E(ELEC)=-27708.139 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22092.835 grad(E)=2.578 E(BOND)=701.176 E(ANGL)=126.183 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1918.410 E(ELEC)=-27708.158 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-22092.229 grad(E)=2.655 E(BOND)=692.090 E(ANGL)=121.005 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1916.845 E(ELEC)=-27691.723 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22092.947 grad(E)=2.572 E(BOND)=698.530 E(ANGL)=124.509 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1917.960 E(ELEC)=-27703.501 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22093.013 grad(E)=2.572 E(BOND)=698.419 E(ANGL)=124.499 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1917.864 E(ELEC)=-27703.349 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 35 ------ stepsize= 0.0025 ----------------------- | Etotal =-22093.504 grad(E)=2.573 E(BOND)=697.487 E(ANGL)=124.420 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1917.013 E(ELEC)=-27701.978 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 36 ------ stepsize= 0.0055 ----------------------- | Etotal =-22093.940 grad(E)=2.593 E(BOND)=695.895 E(ANGL)=124.331 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1915.255 E(ELEC)=-27698.975 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-22094.152 grad(E)=2.635 E(BOND)=699.889 E(ANGL)=128.168 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1913.692 E(ELEC)=-27705.455 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 38 ------ stepsize= -0.0004 ----------------------- | Etotal =-22094.499 grad(E)=2.586 E(BOND)=697.975 E(ANGL)=126.265 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1914.335 E(ELEC)=-27702.628 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-22094.805 grad(E)=2.575 E(BOND)=697.117 E(ANGL)=124.500 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1914.004 E(ELEC)=-27699.981 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22094.821 grad(E)=2.573 E(BOND)=697.230 E(ANGL)=124.800 | | E(DIHE)=2804.681 E(IMPR)=1.927 E(VDW )=1914.060 E(ELEC)=-27700.466 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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 | ------------------------------------------------------------------------------- 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 5986 X-PLOR> vector do (refx=x) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 795880 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 =-24338.566 grad(E)=2.394 E(BOND)=697.230 E(ANGL)=124.800 | | E(DIHE)=560.936 E(IMPR)=1.927 E(VDW )=1914.060 E(ELEC)=-27700.466 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=56.957 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24347.755 grad(E)=2.043 E(BOND)=693.915 E(ANGL)=125.470 | | E(DIHE)=561.122 E(IMPR)=2.011 E(VDW )=1912.475 E(ELEC)=-27704.322 | | E(HARM)=0.009 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=56.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24370.225 grad(E)=2.324 E(BOND)=691.363 E(ANGL)=134.760 | | E(DIHE)=562.251 E(IMPR)=2.646 E(VDW )=1904.668 E(ELEC)=-27724.253 | | E(HARM)=0.352 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=55.715 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24401.992 grad(E)=1.843 E(BOND)=686.689 E(ANGL)=149.510 | | E(DIHE)=562.633 E(IMPR)=4.602 E(VDW )=1896.370 E(ELEC)=-27754.654 | | E(HARM)=1.550 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=48.883 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24402.026 grad(E)=1.914 E(BOND)=687.262 E(ANGL)=150.208 | | E(DIHE)=562.649 E(IMPR)=4.687 E(VDW )=1896.116 E(ELEC)=-27755.677 | | E(HARM)=1.608 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=48.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24428.811 grad(E)=1.636 E(BOND)=684.037 E(ANGL)=155.941 | | E(DIHE)=563.580 E(IMPR)=7.353 E(VDW )=1886.117 E(ELEC)=-27775.757 | | E(HARM)=3.141 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=44.080 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24432.228 grad(E)=2.181 E(BOND)=687.736 E(ANGL)=161.253 | | E(DIHE)=564.144 E(IMPR)=9.094 E(VDW )=1881.438 E(ELEC)=-27786.110 | | E(HARM)=4.264 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=41.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24445.007 grad(E)=2.511 E(BOND)=696.861 E(ANGL)=169.010 | | E(DIHE)=565.055 E(IMPR)=14.365 E(VDW )=1865.947 E(ELEC)=-27807.944 | | E(HARM)=8.009 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=38.947 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24451.349 grad(E)=1.517 E(BOND)=685.957 E(ANGL)=164.482 | | E(DIHE)=564.686 E(IMPR)=12.250 E(VDW )=1871.284 E(ELEC)=-27800.027 | | E(HARM)=6.415 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=39.948 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24464.668 grad(E)=1.183 E(BOND)=682.203 E(ANGL)=165.485 | | E(DIHE)=565.022 E(IMPR)=13.824 E(VDW )=1867.538 E(ELEC)=-27808.683 | | E(HARM)=7.568 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=39.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24466.417 grad(E)=1.608 E(BOND)=683.722 E(ANGL)=166.933 | | E(DIHE)=565.210 E(IMPR)=14.709 E(VDW )=1865.722 E(ELEC)=-27813.153 | | E(HARM)=8.260 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=39.076 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24478.533 grad(E)=1.525 E(BOND)=683.950 E(ANGL)=172.058 | | E(DIHE)=565.663 E(IMPR)=18.925 E(VDW )=1861.323 E(ELEC)=-27832.341 | | E(HARM)=11.637 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=36.731 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24478.911 grad(E)=1.300 E(BOND)=682.661 E(ANGL)=170.762 | | E(DIHE)=565.584 E(IMPR)=18.236 E(VDW )=1861.910 E(ELEC)=-27829.448 | | E(HARM)=11.062 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=37.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24490.216 grad(E)=1.024 E(BOND)=681.001 E(ANGL)=174.083 | | E(DIHE)=566.091 E(IMPR)=21.570 E(VDW )=1859.717 E(ELEC)=-27845.210 | | E(HARM)=13.971 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=35.504 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24491.752 grad(E)=1.366 E(BOND)=682.496 E(ANGL)=176.899 | | E(DIHE)=566.385 E(IMPR)=23.494 E(VDW )=1858.783 E(ELEC)=-27853.604 | | E(HARM)=15.727 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=34.720 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-24499.485 grad(E)=1.679 E(BOND)=681.424 E(ANGL)=184.599 | | E(DIHE)=567.319 E(IMPR)=28.319 E(VDW )=1857.814 E(ELEC)=-27877.510 | | E(HARM)=20.820 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=33.724 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24500.853 grad(E)=1.179 E(BOND)=679.609 E(ANGL)=181.755 | | E(DIHE)=567.041 E(IMPR)=26.887 E(VDW )=1857.962 E(ELEC)=-27870.755 | | E(HARM)=19.266 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=33.983 | | 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= 0.0005 ----------------------- | Etotal =-24509.255 grad(E)=0.926 E(BOND)=677.507 E(ANGL)=184.152 | | E(DIHE)=567.380 E(IMPR)=28.207 E(VDW )=1857.996 E(ELEC)=-27881.857 | | E(HARM)=21.418 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=33.665 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24509.677 grad(E)=1.115 E(BOND)=678.045 E(ANGL)=185.182 | | E(DIHE)=567.480 E(IMPR)=28.589 E(VDW )=1858.057 E(ELEC)=-27884.897 | | E(HARM)=22.060 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=33.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24516.866 grad(E)=1.196 E(BOND)=679.429 E(ANGL)=186.314 | | E(DIHE)=568.087 E(IMPR)=30.408 E(VDW )=1856.341 E(ELEC)=-27898.787 | | E(HARM)=25.193 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=33.321 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24516.915 grad(E)=1.103 E(BOND)=678.922 E(ANGL)=186.122 | | E(DIHE)=568.039 E(IMPR)=30.263 E(VDW )=1856.456 E(ELEC)=-27897.731 | | E(HARM)=24.938 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=33.336 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24524.293 grad(E)=1.001 E(BOND)=679.553 E(ANGL)=184.975 | | E(DIHE)=568.220 E(IMPR)=31.547 E(VDW )=1854.444 E(ELEC)=-27906.519 | | E(HARM)=28.019 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=33.157 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24524.335 grad(E)=1.065 E(BOND)=679.898 E(ANGL)=185.010 | | E(DIHE)=568.236 E(IMPR)=31.655 E(VDW )=1854.303 E(ELEC)=-27907.218 | | E(HARM)=28.284 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=33.148 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24531.332 grad(E)=1.145 E(BOND)=678.134 E(ANGL)=184.918 | | E(DIHE)=568.389 E(IMPR)=31.821 E(VDW )=1852.120 E(ELEC)=-27913.817 | | E(HARM)=30.921 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=33.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-24531.342 grad(E)=1.102 E(BOND)=678.027 E(ANGL)=184.869 | | E(DIHE)=568.382 E(IMPR)=31.812 E(VDW )=1852.191 E(ELEC)=-27913.579 | | E(HARM)=30.818 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=33.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24538.034 grad(E)=0.978 E(BOND)=676.323 E(ANGL)=187.026 | | E(DIHE)=568.738 E(IMPR)=31.602 E(VDW )=1849.794 E(ELEC)=-27921.641 | | E(HARM)=33.301 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=34.319 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24538.047 grad(E)=0.937 E(BOND)=676.222 E(ANGL)=186.873 | | E(DIHE)=568.722 E(IMPR)=31.607 E(VDW )=1849.883 E(ELEC)=-27921.307 | | E(HARM)=33.188 E(CDIH)=2.475 E(NCS )=0.000 E(NOE )=34.289 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24543.141 grad(E)=0.812 E(BOND)=675.508 E(ANGL)=188.235 | | E(DIHE)=569.021 E(IMPR)=32.226 E(VDW )=1848.352 E(ELEC)=-27928.239 | | E(HARM)=35.757 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24543.221 grad(E)=0.903 E(BOND)=675.792 E(ANGL)=188.559 | | E(DIHE)=569.064 E(IMPR)=32.318 E(VDW )=1848.156 E(ELEC)=-27929.208 | | E(HARM)=36.137 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=33.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24546.247 grad(E)=1.094 E(BOND)=675.664 E(ANGL)=191.753 | | E(DIHE)=569.757 E(IMPR)=33.915 E(VDW )=1846.244 E(ELEC)=-27939.544 | | E(HARM)=39.829 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=33.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24546.737 grad(E)=0.780 E(BOND)=674.816 E(ANGL)=190.657 | | E(DIHE)=569.565 E(IMPR)=33.471 E(VDW )=1846.733 E(ELEC)=-27936.744 | | E(HARM)=38.792 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24550.193 grad(E)=0.628 E(BOND)=674.465 E(ANGL)=193.235 | | E(DIHE)=569.909 E(IMPR)=34.214 E(VDW )=1845.760 E(ELEC)=-27943.693 | | E(HARM)=40.639 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=33.140 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-24550.484 grad(E)=0.775 E(BOND)=674.862 E(ANGL)=194.424 | | E(DIHE)=570.040 E(IMPR)=34.500 E(VDW )=1845.423 E(ELEC)=-27946.276 | | E(HARM)=41.354 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=32.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24553.675 grad(E)=0.867 E(BOND)=675.824 E(ANGL)=198.336 | | E(DIHE)=570.426 E(IMPR)=35.463 E(VDW )=1844.313 E(ELEC)=-27956.284 | | E(HARM)=43.873 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=32.223 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24553.746 grad(E)=0.752 E(BOND)=675.371 E(ANGL)=197.743 | | E(DIHE)=570.375 E(IMPR)=35.335 E(VDW )=1844.445 E(ELEC)=-27954.996 | | E(HARM)=43.536 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=32.315 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24556.849 grad(E)=0.675 E(BOND)=674.425 E(ANGL)=200.925 | | E(DIHE)=570.833 E(IMPR)=36.457 E(VDW )=1842.871 E(ELEC)=-27962.473 | | E(HARM)=45.898 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=31.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24556.883 grad(E)=0.737 E(BOND)=674.496 E(ANGL)=201.372 | | E(DIHE)=570.888 E(IMPR)=36.594 E(VDW )=1842.696 E(ELEC)=-27963.355 | | E(HARM)=46.187 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=31.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24559.160 grad(E)=0.922 E(BOND)=674.326 E(ANGL)=203.330 | | E(DIHE)=571.143 E(IMPR)=37.531 E(VDW )=1840.967 E(ELEC)=-27967.820 | | E(HARM)=48.440 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=31.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24559.338 grad(E)=0.735 E(BOND)=673.945 E(ANGL)=202.810 | | E(DIHE)=571.087 E(IMPR)=37.325 E(VDW )=1841.318 E(ELEC)=-27966.872 | | E(HARM)=47.946 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=31.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24562.312 grad(E)=0.618 E(BOND)=673.304 E(ANGL)=203.073 | | E(DIHE)=571.274 E(IMPR)=37.927 E(VDW )=1839.786 E(ELEC)=-27969.928 | | E(HARM)=49.513 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=30.739 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24611.826 grad(E)=0.637 E(BOND)=673.304 E(ANGL)=203.073 | | E(DIHE)=571.274 E(IMPR)=37.927 E(VDW )=1839.786 E(ELEC)=-27969.928 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0014 ----------------------- | Etotal =-24603.448 grad(E)=2.414 E(BOND)=680.887 E(ANGL)=207.687 | | E(DIHE)=571.839 E(IMPR)=38.429 E(VDW )=1838.781 E(ELEC)=-27976.630 | | E(HARM)=0.097 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=31.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24613.185 grad(E)=0.480 E(BOND)=672.619 E(ANGL)=203.884 | | E(DIHE)=571.420 E(IMPR)=38.056 E(VDW )=1839.499 E(ELEC)=-27971.739 | | E(HARM)=0.007 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=31.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24614.382 grad(E)=0.369 E(BOND)=672.490 E(ANGL)=203.906 | | E(DIHE)=571.390 E(IMPR)=38.193 E(VDW )=1839.480 E(ELEC)=-27973.110 | | E(HARM)=0.020 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=31.131 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24614.894 grad(E)=0.561 E(BOND)=672.842 E(ANGL)=204.147 | | E(DIHE)=571.356 E(IMPR)=38.363 E(VDW )=1839.469 E(ELEC)=-27974.762 | | E(HARM)=0.052 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=31.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24616.983 grad(E)=0.538 E(BOND)=672.887 E(ANGL)=204.038 | | E(DIHE)=571.377 E(IMPR)=38.643 E(VDW )=1839.463 E(ELEC)=-27977.173 | | E(HARM)=0.150 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=31.485 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-24617.104 grad(E)=0.677 E(BOND)=673.188 E(ANGL)=204.124 | | E(DIHE)=571.384 E(IMPR)=38.733 E(VDW )=1839.472 E(ELEC)=-27977.905 | | E(HARM)=0.194 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=31.561 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24619.870 grad(E)=0.544 E(BOND)=672.755 E(ANGL)=203.862 | | E(DIHE)=571.465 E(IMPR)=39.198 E(VDW )=1839.063 E(ELEC)=-27981.035 | | E(HARM)=0.452 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=32.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24620.059 grad(E)=0.688 E(BOND)=673.015 E(ANGL)=203.963 | | E(DIHE)=571.495 E(IMPR)=39.364 E(VDW )=1838.947 E(ELEC)=-27982.091 | | E(HARM)=0.571 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=32.424 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24622.489 grad(E)=0.789 E(BOND)=673.746 E(ANGL)=204.432 | | E(DIHE)=571.454 E(IMPR)=40.165 E(VDW )=1838.213 E(ELEC)=-27986.754 | | E(HARM)=1.187 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=33.050 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24622.572 grad(E)=0.660 E(BOND)=673.338 E(ANGL)=204.280 | | E(DIHE)=571.459 E(IMPR)=40.038 E(VDW )=1838.314 E(ELEC)=-27986.039 | | E(HARM)=1.075 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=32.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24625.621 grad(E)=0.535 E(BOND)=673.146 E(ANGL)=204.142 | | E(DIHE)=571.616 E(IMPR)=40.870 E(VDW )=1837.791 E(ELEC)=-27990.320 | | E(HARM)=1.693 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=33.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-24625.984 grad(E)=0.721 E(BOND)=673.658 E(ANGL)=204.314 | | E(DIHE)=571.695 E(IMPR)=41.289 E(VDW )=1837.573 E(ELEC)=-27992.403 | | E(HARM)=2.059 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=33.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24629.068 grad(E)=0.887 E(BOND)=673.546 E(ANGL)=207.156 | | E(DIHE)=572.093 E(IMPR)=42.714 E(VDW )=1836.886 E(ELEC)=-28000.842 | | E(HARM)=3.421 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=33.396 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-24629.106 grad(E)=0.797 E(BOND)=673.359 E(ANGL)=206.815 | | E(DIHE)=572.053 E(IMPR)=42.571 E(VDW )=1836.944 E(ELEC)=-28000.014 | | E(HARM)=3.269 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=33.383 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-24632.926 grad(E)=0.617 E(BOND)=672.986 E(ANGL)=210.150 | | E(DIHE)=572.424 E(IMPR)=43.842 E(VDW )=1836.476 E(ELEC)=-28008.761 | | E(HARM)=4.743 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=33.217 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24633.228 grad(E)=0.754 E(BOND)=673.310 E(ANGL)=211.600 | | E(DIHE)=572.560 E(IMPR)=44.311 E(VDW )=1836.347 E(ELEC)=-28011.877 | | E(HARM)=5.349 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=33.170 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24635.956 grad(E)=0.917 E(BOND)=673.692 E(ANGL)=213.870 | | E(DIHE)=573.082 E(IMPR)=45.673 E(VDW )=1835.508 E(ELEC)=-28020.633 | | E(HARM)=7.472 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=32.785 | | 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= 19 ------ stepsize= -0.0002 ----------------------- | Etotal =-24636.204 grad(E)=0.690 E(BOND)=673.063 E(ANGL)=213.213 | | E(DIHE)=572.963 E(IMPR)=45.360 E(VDW )=1835.677 E(ELEC)=-28018.670 | | E(HARM)=6.957 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=32.865 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24638.705 grad(E)=0.623 E(BOND)=673.410 E(ANGL)=214.607 | | E(DIHE)=573.301 E(IMPR)=46.021 E(VDW )=1834.353 E(ELEC)=-28023.433 | | E(HARM)=8.454 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=32.404 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24638.708 grad(E)=0.641 E(BOND)=673.467 E(ANGL)=214.664 | | E(DIHE)=573.311 E(IMPR)=46.042 E(VDW )=1834.314 E(ELEC)=-28023.578 | | E(HARM)=8.503 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=32.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24640.868 grad(E)=0.612 E(BOND)=673.526 E(ANGL)=215.420 | | E(DIHE)=573.621 E(IMPR)=46.426 E(VDW )=1832.827 E(ELEC)=-28027.081 | | E(HARM)=9.917 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=32.021 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24640.868 grad(E)=0.608 E(BOND)=673.516 E(ANGL)=215.413 | | E(DIHE)=573.619 E(IMPR)=46.424 E(VDW )=1832.836 E(ELEC)=-28027.059 | | E(HARM)=9.908 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=32.024 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-24643.209 grad(E)=0.492 E(BOND)=672.758 E(ANGL)=216.259 | | E(DIHE)=573.934 E(IMPR)=46.491 E(VDW )=1831.468 E(ELEC)=-28029.357 | | E(HARM)=11.196 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=31.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24643.315 grad(E)=0.599 E(BOND)=672.866 E(ANGL)=216.592 | | E(DIHE)=574.018 E(IMPR)=46.514 E(VDW )=1831.123 E(ELEC)=-28029.961 | | E(HARM)=11.556 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=31.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24644.956 grad(E)=0.671 E(BOND)=673.063 E(ANGL)=218.695 | | E(DIHE)=574.461 E(IMPR)=46.527 E(VDW )=1829.425 E(ELEC)=-28033.617 | | E(HARM)=13.259 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=31.249 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24645.125 grad(E)=0.492 E(BOND)=672.669 E(ANGL)=218.078 | | E(DIHE)=574.355 E(IMPR)=46.519 E(VDW )=1829.813 E(ELEC)=-28032.757 | | E(HARM)=12.839 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=31.343 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24646.556 grad(E)=0.431 E(BOND)=672.700 E(ANGL)=218.233 | | E(DIHE)=574.496 E(IMPR)=46.488 E(VDW )=1829.139 E(ELEC)=-28034.644 | | E(HARM)=13.672 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=31.118 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24646.598 grad(E)=0.501 E(BOND)=672.833 E(ANGL)=218.314 | | E(DIHE)=574.524 E(IMPR)=46.484 E(VDW )=1829.011 E(ELEC)=-28035.017 | | E(HARM)=13.843 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24647.863 grad(E)=0.512 E(BOND)=672.053 E(ANGL)=218.796 | | E(DIHE)=574.733 E(IMPR)=46.428 E(VDW )=1828.653 E(ELEC)=-28036.537 | | E(HARM)=14.850 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=30.978 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24647.893 grad(E)=0.439 E(BOND)=672.037 E(ANGL)=218.693 | | E(DIHE)=574.705 E(IMPR)=46.434 E(VDW )=1828.696 E(ELEC)=-28036.338 | | E(HARM)=14.713 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24648.963 grad(E)=0.383 E(BOND)=671.528 E(ANGL)=219.253 | | E(DIHE)=574.816 E(IMPR)=46.515 E(VDW )=1828.657 E(ELEC)=-28038.234 | | E(HARM)=15.386 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=31.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24648.976 grad(E)=0.425 E(BOND)=671.537 E(ANGL)=219.343 | | E(DIHE)=574.829 E(IMPR)=46.525 E(VDW )=1828.654 E(ELEC)=-28038.462 | | E(HARM)=15.470 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=31.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24649.974 grad(E)=0.434 E(BOND)=672.056 E(ANGL)=219.776 | | E(DIHE)=574.855 E(IMPR)=46.751 E(VDW )=1828.596 E(ELEC)=-28041.289 | | E(HARM)=16.135 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=31.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24649.974 grad(E)=0.428 E(BOND)=672.041 E(ANGL)=219.767 | | E(DIHE)=574.855 E(IMPR)=46.748 E(VDW )=1828.597 E(ELEC)=-28041.252 | | E(HARM)=16.126 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=31.165 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24650.915 grad(E)=0.421 E(BOND)=671.653 E(ANGL)=220.411 | | E(DIHE)=574.999 E(IMPR)=47.116 E(VDW )=1828.208 E(ELEC)=-28043.562 | | E(HARM)=16.800 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=31.468 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24650.918 grad(E)=0.397 E(BOND)=671.637 E(ANGL)=220.363 | | E(DIHE)=574.991 E(IMPR)=47.094 E(VDW )=1828.229 E(ELEC)=-28043.431 | | E(HARM)=16.760 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24651.731 grad(E)=0.375 E(BOND)=671.357 E(ANGL)=220.380 | | E(DIHE)=575.105 E(IMPR)=47.556 E(VDW )=1827.670 E(ELEC)=-28044.962 | | E(HARM)=17.284 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=31.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24651.731 grad(E)=0.377 E(BOND)=671.358 E(ANGL)=220.381 | | E(DIHE)=575.106 E(IMPR)=47.560 E(VDW )=1827.666 E(ELEC)=-28044.973 | | E(HARM)=17.288 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=31.705 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24652.515 grad(E)=0.336 E(BOND)=672.158 E(ANGL)=220.541 | | E(DIHE)=575.216 E(IMPR)=48.136 E(VDW )=1826.884 E(ELEC)=-28047.113 | | E(HARM)=17.753 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=31.662 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81326 -37.93070 12.30834 velocity [A/ps] : -0.02200 -0.01967 -0.00382 ang. mom. [amu A/ps] : 52534.83466 16804.58112 -56357.37773 kin. ener. [Kcal/mol] : 0.31675 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81326 -37.93070 12.30834 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22875.482 E(kin)=1794.786 temperature=100.588 | | Etotal =-24670.268 grad(E)=0.382 E(BOND)=672.158 E(ANGL)=220.541 | | E(DIHE)=575.216 E(IMPR)=48.136 E(VDW )=1826.884 E(ELEC)=-28047.113 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20790.044 E(kin)=1453.895 temperature=81.483 | | Etotal =-22243.939 grad(E)=16.692 E(BOND)=1268.582 E(ANGL)=693.969 | | E(DIHE)=597.577 E(IMPR)=74.273 E(VDW )=1816.485 E(ELEC)=-27172.499 | | E(HARM)=439.129 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=33.229 | | 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)=-21673.699 E(kin)=1442.908 temperature=80.867 | | Etotal =-23116.607 grad(E)=12.972 E(BOND)=1012.204 E(ANGL)=522.743 | | E(DIHE)=583.992 E(IMPR)=62.663 E(VDW )=1872.731 E(ELEC)=-27571.802 | | E(HARM)=358.899 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=37.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=668.017 E(kin)=175.577 temperature=9.840 | | Etotal =589.786 grad(E)=2.557 E(BOND)=102.950 E(ANGL)=105.331 | | E(DIHE)=6.097 E(IMPR)=6.863 E(VDW )=47.800 E(ELEC)=323.236 | | E(HARM)=150.137 E(CDIH)=1.047 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 | ------------------------------------------------------------------------------- NBONDS: found 796131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21090.685 E(kin)=1816.048 temperature=101.779 | | Etotal =-22906.732 grad(E)=15.465 E(BOND)=1029.444 E(ANGL)=628.646 | | E(DIHE)=611.613 E(IMPR)=69.464 E(VDW )=1919.748 E(ELEC)=-27601.102 | | E(HARM)=390.843 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=36.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20846.435 E(kin)=1847.569 temperature=103.546 | | Etotal =-22694.004 grad(E)=14.864 E(BOND)=1088.681 E(ANGL)=618.849 | | E(DIHE)=606.855 E(IMPR)=75.488 E(VDW )=1858.571 E(ELEC)=-27416.123 | | E(HARM)=434.287 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=33.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.685 E(kin)=157.962 temperature=8.853 | | Etotal =227.705 grad(E)=1.864 E(BOND)=97.746 E(ANGL)=84.818 | | E(DIHE)=4.608 E(IMPR)=3.104 E(VDW )=28.706 E(ELEC)=141.959 | | E(HARM)=35.883 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=2.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21260.067 E(kin)=1645.239 temperature=92.206 | | Etotal =-22905.306 grad(E)=13.918 E(BOND)=1050.442 E(ANGL)=570.796 | | E(DIHE)=595.423 E(IMPR)=69.075 E(VDW )=1865.651 E(ELEC)=-27493.963 | | E(HARM)=396.593 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=35.546 | | 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 100 steps ----------------------- | E(kin)+E(total)=636.491 E(kin)=262.350 temperature=14.703 | | Etotal =494.466 grad(E)=2.429 E(BOND)=107.418 E(ANGL)=107.021 | | E(DIHE)=12.645 E(IMPR)=8.336 E(VDW )=40.057 E(ELEC)=261.488 | | E(HARM)=115.478 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=3.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20989.210 E(kin)=1806.386 temperature=101.238 | | Etotal =-22795.596 grad(E)=14.073 E(BOND)=1089.284 E(ANGL)=561.014 | | E(DIHE)=607.933 E(IMPR)=64.620 E(VDW )=1914.900 E(ELEC)=-27487.045 | | E(HARM)=413.209 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21043.925 E(kin)=1767.584 temperature=99.063 | | Etotal =-22811.509 grad(E)=14.425 E(BOND)=1081.753 E(ANGL)=585.456 | | E(DIHE)=612.918 E(IMPR)=64.244 E(VDW )=1901.298 E(ELEC)=-27507.660 | | E(HARM)=408.562 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=36.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.423 E(kin)=109.281 temperature=6.125 | | Etotal =111.619 grad(E)=1.454 E(BOND)=80.624 E(ANGL)=51.612 | | E(DIHE)=2.714 E(IMPR)=1.764 E(VDW )=15.756 E(ELEC)=43.207 | | E(HARM)=10.601 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21188.020 E(kin)=1686.021 temperature=94.492 | | Etotal =-22874.040 grad(E)=14.087 E(BOND)=1060.879 E(ANGL)=575.683 | | E(DIHE)=601.255 E(IMPR)=67.465 E(VDW )=1877.533 E(ELEC)=-27498.528 | | E(HARM)=400.583 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=35.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=530.100 E(kin)=230.634 temperature=12.926 | | Etotal =411.225 grad(E)=2.167 E(BOND)=100.384 E(ANGL)=92.582 | | E(DIHE)=13.306 E(IMPR)=7.249 E(VDW )=37.879 E(ELEC)=215.054 | | E(HARM)=94.654 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21081.873 E(kin)=1780.067 temperature=99.763 | | Etotal =-22861.940 grad(E)=14.385 E(BOND)=1029.570 E(ANGL)=591.354 | | E(DIHE)=594.517 E(IMPR)=69.760 E(VDW )=1876.528 E(ELEC)=-27476.251 | | E(HARM)=411.230 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=34.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21030.374 E(kin)=1801.334 temperature=100.955 | | Etotal =-22831.708 grad(E)=14.472 E(BOND)=1059.171 E(ANGL)=597.358 | | E(DIHE)=600.937 E(IMPR)=72.158 E(VDW )=1888.405 E(ELEC)=-27502.966 | | E(HARM)=412.376 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=35.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.443 E(kin)=72.477 temperature=4.062 | | Etotal =71.791 grad(E)=0.746 E(BOND)=64.925 E(ANGL)=28.032 | | E(DIHE)=5.221 E(IMPR)=3.778 E(VDW )=9.473 E(ELEC)=39.733 | | E(HARM)=5.264 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21148.608 E(kin)=1714.849 temperature=96.108 | | Etotal =-22863.457 grad(E)=14.183 E(BOND)=1060.452 E(ANGL)=581.102 | | E(DIHE)=601.175 E(IMPR)=68.638 E(VDW )=1880.251 E(ELEC)=-27499.638 | | E(HARM)=403.531 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=35.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=464.276 E(kin)=209.046 temperature=11.716 | | Etotal =358.405 grad(E)=1.921 E(BOND)=92.802 E(ANGL)=81.933 | | E(DIHE)=11.816 E(IMPR)=6.864 E(VDW )=33.477 E(ELEC)=187.308 | | E(HARM)=82.174 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=2.743 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81417 -37.93331 12.30646 velocity [A/ps] : 0.00234 -0.01752 0.02044 ang. mom. [amu A/ps] : 98250.73790-145047.17119-233378.10781 kin. ener. [Kcal/mol] : 0.26116 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81417 -37.93331 12.30646 velocity [A/ps] : -0.02216 0.01686 -0.03221 ang. mom. [amu A/ps] : 177727.74251 153468.53723 116119.06062 kin. ener. [Kcal/mol] : 0.64841 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81417 -37.93331 12.30646 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19691.879 E(kin)=3581.290 temperature=200.711 | | Etotal =-23273.170 grad(E)=13.996 E(BOND)=1029.570 E(ANGL)=591.354 | | E(DIHE)=594.517 E(IMPR)=69.760 E(VDW )=1876.528 E(ELEC)=-27476.251 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=34.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17105.777 E(kin)=3315.500 temperature=185.815 | | Etotal =-20421.277 grad(E)=22.796 E(BOND)=1892.533 E(ANGL)=1041.242 | | E(DIHE)=606.704 E(IMPR)=83.429 E(VDW )=1849.765 E(ELEC)=-26741.373 | | E(HARM)=803.828 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=37.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18144.817 E(kin)=3142.603 temperature=176.125 | | Etotal =-21287.420 grad(E)=20.405 E(BOND)=1528.284 E(ANGL)=910.608 | | E(DIHE)=601.096 E(IMPR)=76.473 E(VDW )=1893.702 E(ELEC)=-27059.160 | | E(HARM)=716.146 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=38.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=851.362 E(kin)=231.879 temperature=12.996 | | Etotal =724.006 grad(E)=1.803 E(BOND)=142.585 E(ANGL)=116.352 | | E(DIHE)=4.833 E(IMPR)=4.976 E(VDW )=64.886 E(ELEC)=318.332 | | E(HARM)=284.032 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=2.499 | | 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 795753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17359.409 E(kin)=3656.748 temperature=204.940 | | Etotal =-21016.157 grad(E)=22.250 E(BOND)=1597.933 E(ANGL)=1025.573 | | E(DIHE)=618.688 E(IMPR)=80.190 E(VDW )=1962.248 E(ELEC)=-27091.462 | | E(HARM)=742.292 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=38.738 | | 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)=-17153.800 E(kin)=3621.668 temperature=202.974 | | Etotal =-20775.468 grad(E)=21.989 E(BOND)=1659.452 E(ANGL)=1007.893 | | E(DIHE)=615.239 E(IMPR)=83.357 E(VDW )=1917.112 E(ELEC)=-26892.086 | | E(HARM)=784.081 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=41.423 | | 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)=103.850 E(kin)=129.122 temperature=7.237 | | Etotal =180.835 grad(E)=1.082 E(BOND)=112.864 E(ANGL)=68.302 | | E(DIHE)=3.977 E(IMPR)=3.397 E(VDW )=31.938 E(ELEC)=144.482 | | E(HARM)=22.869 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=4.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17649.309 E(kin)=3382.135 temperature=189.550 | | Etotal =-21031.444 grad(E)=21.197 E(BOND)=1593.868 E(ANGL)=959.250 | | E(DIHE)=608.168 E(IMPR)=79.915 E(VDW )=1905.407 E(ELEC)=-26975.623 | | E(HARM)=750.114 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=39.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=783.154 E(kin)=304.296 temperature=17.054 | | Etotal =586.487 grad(E)=1.685 E(BOND)=144.345 E(ANGL)=107.087 | | E(DIHE)=8.342 E(IMPR)=5.477 E(VDW )=52.461 E(ELEC)=260.928 | | E(HARM)=204.334 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17222.777 E(kin)=3449.262 temperature=193.312 | | Etotal =-20672.039 grad(E)=22.388 E(BOND)=1632.489 E(ANGL)=1049.289 | | E(DIHE)=625.173 E(IMPR)=85.316 E(VDW )=1901.183 E(ELEC)=-26823.054 | | E(HARM)=813.815 E(CDIH)=9.561 E(NCS )=0.000 E(NOE )=34.191 | | 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)=-17312.096 E(kin)=3539.719 temperature=198.381 | | Etotal =-20851.814 grad(E)=21.734 E(BOND)=1637.526 E(ANGL)=1008.552 | | E(DIHE)=622.501 E(IMPR)=82.845 E(VDW )=1915.703 E(ELEC)=-26955.365 | | E(HARM)=789.089 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=38.868 | | 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)=55.206 E(kin)=100.628 temperature=5.640 | | Etotal =115.763 grad(E)=0.899 E(BOND)=108.781 E(ANGL)=55.490 | | E(DIHE)=1.668 E(IMPR)=2.857 E(VDW )=17.476 E(ELEC)=77.762 | | E(HARM)=18.805 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17536.904 E(kin)=3434.663 temperature=192.494 | | Etotal =-20971.567 grad(E)=21.376 E(BOND)=1608.421 E(ANGL)=975.684 | | E(DIHE)=612.946 E(IMPR)=80.892 E(VDW )=1908.839 E(ELEC)=-26968.870 | | E(HARM)=763.105 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=39.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=659.675 E(kin)=265.752 temperature=14.894 | | Etotal =490.865 grad(E)=1.492 E(BOND)=135.124 E(ANGL)=95.977 | | E(DIHE)=9.642 E(IMPR)=4.963 E(VDW )=44.273 E(ELEC)=217.935 | | E(HARM)=168.197 E(CDIH)=2.286 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 | ------------------------------------------------------------------------------- NBONDS: found 795673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17452.714 E(kin)=3792.265 temperature=212.535 | | Etotal =-21244.979 grad(E)=20.231 E(BOND)=1465.436 E(ANGL)=895.086 | | E(DIHE)=612.618 E(IMPR)=74.032 E(VDW )=1954.610 E(ELEC)=-27035.908 | | E(HARM)=741.432 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=41.866 | | 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)=-17289.488 E(kin)=3615.379 temperature=202.622 | | Etotal =-20904.867 grad(E)=21.732 E(BOND)=1625.066 E(ANGL)=1005.226 | | E(DIHE)=616.890 E(IMPR)=80.919 E(VDW )=1915.723 E(ELEC)=-26981.973 | | E(HARM)=784.920 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=41.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.144 E(kin)=83.382 temperature=4.673 | | Etotal =123.666 grad(E)=0.744 E(BOND)=95.126 E(ANGL)=44.513 | | E(DIHE)=4.004 E(IMPR)=3.321 E(VDW )=17.771 E(ELEC)=92.662 | | E(HARM)=16.492 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=2.603 | | 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)=-17475.050 E(kin)=3479.842 temperature=195.026 | | Etotal =-20954.892 grad(E)=21.465 E(BOND)=1612.582 E(ANGL)=983.070 | | E(DIHE)=613.932 E(IMPR)=80.899 E(VDW )=1910.560 E(ELEC)=-26972.146 | | E(HARM)=768.559 E(CDIH)=7.615 E(NCS )=0.000 E(NOE )=40.038 | | 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 200 steps ----------------------- | E(kin)+E(total)=582.282 E(kin)=246.637 temperature=13.823 | | Etotal =430.545 grad(E)=1.353 E(BOND)=126.523 E(ANGL)=86.992 | | E(DIHE)=8.755 E(IMPR)=4.607 E(VDW )=39.471 E(ELEC)=194.424 | | E(HARM)=146.202 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=3.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81507 -37.93133 12.30475 velocity [A/ps] : -0.04159 -0.01505 -0.02703 ang. mom. [amu A/ps] : -88100.35010 45382.06759 113722.70326 kin. ener. [Kcal/mol] : 0.96103 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81507 -37.93133 12.30475 velocity [A/ps] : 0.03816 -0.01388 -0.00389 ang. mom. [amu A/ps] :-168271.16226 40189.47248 72163.60658 kin. ener. [Kcal/mol] : 0.59513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81507 -37.93133 12.30475 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16680.067 E(kin)=5306.344 temperature=297.391 | | Etotal =-21986.412 grad(E)=19.760 E(BOND)=1465.436 E(ANGL)=895.086 | | E(DIHE)=612.618 E(IMPR)=74.032 E(VDW )=1954.610 E(ELEC)=-27035.908 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=41.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13245.885 E(kin)=5055.524 temperature=283.334 | | Etotal =-18301.409 grad(E)=28.035 E(BOND)=2401.528 E(ANGL)=1463.285 | | E(DIHE)=632.817 E(IMPR)=111.131 E(VDW )=1855.526 E(ELEC)=-26086.788 | | E(HARM)=1261.284 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=51.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14680.968 E(kin)=4786.930 temperature=268.281 | | Etotal =-19467.898 grad(E)=25.371 E(BOND)=2006.128 E(ANGL)=1314.826 | | E(DIHE)=622.147 E(IMPR)=93.132 E(VDW )=1947.630 E(ELEC)=-26557.639 | | E(HARM)=1050.891 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=45.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1126.558 E(kin)=266.099 temperature=14.913 | | Etotal =978.407 grad(E)=1.736 E(BOND)=166.798 E(ANGL)=153.540 | | E(DIHE)=6.124 E(IMPR)=8.664 E(VDW )=105.719 E(ELEC)=395.749 | | E(HARM)=428.468 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=5.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13521.805 E(kin)=5400.459 temperature=302.666 | | Etotal =-18922.265 grad(E)=27.593 E(BOND)=2102.714 E(ANGL)=1461.925 | | E(DIHE)=643.960 E(IMPR)=100.912 E(VDW )=2031.650 E(ELEC)=-26455.671 | | E(HARM)=1139.578 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=42.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13294.075 E(kin)=5408.769 temperature=303.131 | | Etotal =-18702.845 grad(E)=27.182 E(BOND)=2191.895 E(ANGL)=1448.987 | | E(DIHE)=636.418 E(IMPR)=103.073 E(VDW )=1939.247 E(ELEC)=-26246.267 | | E(HARM)=1167.352 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=45.782 | | 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)=134.857 E(kin)=135.438 temperature=7.591 | | Etotal =206.149 grad(E)=0.917 E(BOND)=111.161 E(ANGL)=74.783 | | E(DIHE)=3.060 E(IMPR)=3.323 E(VDW )=54.875 E(ELEC)=167.255 | | E(HARM)=34.237 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=2.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13987.522 E(kin)=5097.850 temperature=285.706 | | Etotal =-19085.371 grad(E)=26.277 E(BOND)=2099.012 E(ANGL)=1381.907 | | E(DIHE)=629.282 E(IMPR)=98.103 E(VDW )=1943.438 E(ELEC)=-26401.953 | | E(HARM)=1109.122 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=45.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1060.437 E(kin)=375.829 temperature=21.063 | | Etotal =803.875 grad(E)=1.658 E(BOND)=169.459 E(ANGL)=138.142 | | E(DIHE)=8.623 E(IMPR)=8.231 E(VDW )=84.329 E(ELEC)=341.371 | | E(HARM)=309.466 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=3.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13404.262 E(kin)=5311.222 temperature=297.664 | | Etotal =-18715.484 grad(E)=27.160 E(BOND)=2128.434 E(ANGL)=1431.356 | | E(DIHE)=628.822 E(IMPR)=97.176 E(VDW )=1940.940 E(ELEC)=-26172.822 | | E(HARM)=1178.395 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=42.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13523.089 E(kin)=5329.547 temperature=298.691 | | Etotal =-18852.637 grad(E)=26.863 E(BOND)=2160.237 E(ANGL)=1426.107 | | E(DIHE)=635.683 E(IMPR)=96.196 E(VDW )=1991.796 E(ELEC)=-26395.340 | | E(HARM)=1176.382 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=45.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.525 E(kin)=109.768 temperature=6.152 | | Etotal =132.602 grad(E)=0.812 E(BOND)=113.414 E(ANGL)=65.392 | | E(DIHE)=3.606 E(IMPR)=1.974 E(VDW )=17.445 E(ELEC)=92.285 | | E(HARM)=30.547 E(CDIH)=2.148 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13832.711 E(kin)=5175.082 temperature=290.035 | | Etotal =-19007.793 grad(E)=26.472 E(BOND)=2119.420 E(ANGL)=1396.640 | | E(DIHE)=631.416 E(IMPR)=97.467 E(VDW )=1959.557 E(ELEC)=-26399.749 | | E(HARM)=1131.542 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=45.659 | | 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 150 steps ----------------------- | E(kin)+E(total)=893.824 E(kin)=331.830 temperature=18.597 | | Etotal =669.857 grad(E)=1.459 E(BOND)=155.772 E(ANGL)=120.755 | | E(DIHE)=7.938 E(IMPR)=6.876 E(VDW )=73.226 E(ELEC)=283.792 | | E(HARM)=255.269 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13627.374 E(kin)=5634.265 temperature=315.769 | | Etotal =-19261.639 grad(E)=25.266 E(BOND)=1966.583 E(ANGL)=1294.850 | | E(DIHE)=616.384 E(IMPR)=95.866 E(VDW )=1959.615 E(ELEC)=-26367.501 | | E(HARM)=1104.893 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=54.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13477.564 E(kin)=5397.243 temperature=302.485 | | Etotal =-18874.807 grad(E)=26.871 E(BOND)=2161.044 E(ANGL)=1426.120 | | E(DIHE)=621.647 E(IMPR)=100.624 E(VDW )=1957.034 E(ELEC)=-26376.833 | | E(HARM)=1178.076 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=46.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.145 E(kin)=87.088 temperature=4.881 | | Etotal =123.234 grad(E)=0.696 E(BOND)=103.714 E(ANGL)=58.079 | | E(DIHE)=4.479 E(IMPR)=4.307 E(VDW )=18.488 E(ELEC)=119.348 | | E(HARM)=22.385 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=3.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13743.924 E(kin)=5230.622 temperature=293.147 | | Etotal =-18974.547 grad(E)=26.572 E(BOND)=2129.826 E(ANGL)=1404.010 | | E(DIHE)=628.974 E(IMPR)=98.256 E(VDW )=1958.927 E(ELEC)=-26394.020 | | E(HARM)=1143.175 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=45.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=789.874 E(kin)=306.159 temperature=17.159 | | Etotal =586.211 grad(E)=1.322 E(BOND)=145.646 E(ANGL)=109.282 | | E(DIHE)=8.376 E(IMPR)=6.478 E(VDW )=64.095 E(ELEC)=253.106 | | E(HARM)=222.268 E(CDIH)=2.756 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81623 -37.93258 12.30415 velocity [A/ps] : 0.00080 -0.01692 0.05718 ang. mom. [amu A/ps] :-181327.93745 189230.23862 -98807.98700 kin. ener. [Kcal/mol] : 1.27225 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81623 -37.93258 12.30415 velocity [A/ps] : 0.00132 -0.01804 0.03178 ang. mom. [amu A/ps] : 216444.15114-184613.13142 160868.03927 kin. ener. [Kcal/mol] : 0.47829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81623 -37.93258 12.30415 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13191.730 E(kin)=7174.802 temperature=402.108 | | Etotal =-20366.532 grad(E)=24.742 E(BOND)=1966.583 E(ANGL)=1294.850 | | E(DIHE)=616.384 E(IMPR)=95.866 E(VDW )=1959.615 E(ELEC)=-26367.501 | | E(HARM)=0.000 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=54.326 | | 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 794954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9441.979 E(kin)=6901.580 temperature=386.795 | | Etotal =-16343.560 grad(E)=31.576 E(BOND)=2910.494 E(ANGL)=1833.823 | | E(DIHE)=637.759 E(IMPR)=116.941 E(VDW )=1735.421 E(ELEC)=-25344.215 | | E(HARM)=1707.039 E(CDIH)=10.169 E(NCS )=0.000 E(NOE )=49.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11058.316 E(kin)=6517.812 temperature=365.287 | | Etotal =-17576.128 grad(E)=29.776 E(BOND)=2564.221 E(ANGL)=1699.810 | | E(DIHE)=626.915 E(IMPR)=103.523 E(VDW )=1944.066 E(ELEC)=-25938.312 | | E(HARM)=1358.543 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=53.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1249.448 E(kin)=300.004 temperature=16.814 | | Etotal =1116.001 grad(E)=1.650 E(BOND)=179.448 E(ANGL)=144.546 | | E(DIHE)=5.814 E(IMPR)=7.138 E(VDW )=153.790 E(ELEC)=453.434 | | E(HARM)=555.984 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=6.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9803.449 E(kin)=7189.019 temperature=402.904 | | Etotal =-16992.468 grad(E)=31.875 E(BOND)=2725.910 E(ANGL)=1919.428 | | E(DIHE)=646.332 E(IMPR)=113.306 E(VDW )=2006.920 E(ELEC)=-25911.779 | | E(HARM)=1453.078 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=46.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9481.060 E(kin)=7206.978 temperature=403.911 | | Etotal =-16688.039 grad(E)=31.564 E(BOND)=2791.787 E(ANGL)=1866.724 | | E(DIHE)=644.431 E(IMPR)=114.957 E(VDW )=1883.424 E(ELEC)=-25595.274 | | E(HARM)=1542.972 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=49.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.432 E(kin)=138.352 temperature=7.754 | | Etotal =254.646 grad(E)=0.692 E(BOND)=128.060 E(ANGL)=78.040 | | E(DIHE)=4.552 E(IMPR)=2.025 E(VDW )=78.858 E(ELEC)=208.081 | | E(HARM)=81.164 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=6.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10269.688 E(kin)=6862.395 temperature=384.599 | | Etotal =-17132.083 grad(E)=30.670 E(BOND)=2678.004 E(ANGL)=1783.267 | | E(DIHE)=635.673 E(IMPR)=109.240 E(VDW )=1913.745 E(ELEC)=-25766.793 | | E(HARM)=1450.758 E(CDIH)=12.424 E(NCS )=0.000 E(NOE )=51.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1190.823 E(kin)=416.304 temperature=23.332 | | Etotal =923.215 grad(E)=1.549 E(BOND)=192.995 E(ANGL)=143.028 | | E(DIHE)=10.196 E(IMPR)=7.760 E(VDW )=125.914 E(ELEC)=392.261 | | E(HARM)=407.868 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9619.433 E(kin)=6915.511 temperature=387.576 | | Etotal =-16534.944 grad(E)=32.080 E(BOND)=2815.505 E(ANGL)=1945.919 | | E(DIHE)=643.726 E(IMPR)=105.027 E(VDW )=1995.468 E(ELEC)=-25658.264 | | E(HARM)=1548.160 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=54.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9763.525 E(kin)=7097.731 temperature=397.788 | | Etotal =-16861.256 grad(E)=31.301 E(BOND)=2745.599 E(ANGL)=1832.027 | | E(DIHE)=647.136 E(IMPR)=108.364 E(VDW )=1999.944 E(ELEC)=-25780.400 | | E(HARM)=1526.673 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=45.931 | | 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)=81.914 E(kin)=103.159 temperature=5.781 | | Etotal =144.922 grad(E)=0.690 E(BOND)=101.988 E(ANGL)=66.059 | | E(DIHE)=2.289 E(IMPR)=4.380 E(VDW )=24.759 E(ELEC)=90.363 | | E(HARM)=37.093 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=3.096 | | 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)=-10100.967 E(kin)=6940.841 temperature=388.995 | | Etotal =-17041.808 grad(E)=30.880 E(BOND)=2700.535 E(ANGL)=1799.520 | | E(DIHE)=639.494 E(IMPR)=108.948 E(VDW )=1942.478 E(ELEC)=-25771.329 | | E(HARM)=1476.063 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=49.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1002.269 E(kin)=362.483 temperature=20.315 | | Etotal =769.102 grad(E)=1.359 E(BOND)=171.213 E(ANGL)=124.983 | | E(DIHE)=10.013 E(IMPR)=6.834 E(VDW )=111.468 E(ELEC)=324.565 | | E(HARM)=335.624 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=6.309 | | 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 795415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9795.787 E(kin)=7354.552 temperature=412.182 | | Etotal =-17150.339 grad(E)=30.372 E(BOND)=2621.597 E(ANGL)=1751.651 | | E(DIHE)=637.384 E(IMPR)=112.877 E(VDW )=1928.048 E(ELEC)=-25743.049 | | E(HARM)=1461.717 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=65.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9639.677 E(kin)=7177.254 temperature=402.245 | | Etotal =-16816.931 grad(E)=31.423 E(BOND)=2755.030 E(ANGL)=1844.844 | | E(DIHE)=643.259 E(IMPR)=114.412 E(VDW )=1979.593 E(ELEC)=-25771.506 | | E(HARM)=1548.849 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=54.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.932 E(kin)=82.000 temperature=4.596 | | Etotal =120.185 grad(E)=0.540 E(BOND)=113.863 E(ANGL)=63.969 | | E(DIHE)=4.672 E(IMPR)=3.263 E(VDW )=24.681 E(ELEC)=114.139 | | E(HARM)=34.904 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9985.645 E(kin)=6999.944 temperature=392.308 | | Etotal =-16985.589 grad(E)=31.016 E(BOND)=2714.159 E(ANGL)=1810.851 | | E(DIHE)=640.435 E(IMPR)=110.314 E(VDW )=1951.757 E(ELEC)=-25771.373 | | E(HARM)=1494.259 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=50.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=891.197 E(kin)=332.725 temperature=18.647 | | Etotal =675.819 grad(E)=1.230 E(BOND)=160.572 E(ANGL)=114.559 | | E(DIHE)=9.127 E(IMPR)=6.580 E(VDW )=98.638 E(ELEC)=286.816 | | E(HARM)=292.883 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=6.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81892 -37.92897 12.30527 velocity [A/ps] : -0.03466 0.05271 -0.01554 ang. mom. [amu A/ps] : 236075.58240 322402.36914 28765.65098 kin. ener. [Kcal/mol] : 1.50981 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81892 -37.92897 12.30527 velocity [A/ps] : 0.00912 -0.01700 0.02114 ang. mom. [amu A/ps] : 344858.82538-304836.61303 6975.34781 kin. ener. [Kcal/mol] : 0.29290 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81892 -37.92897 12.30527 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9713.148 E(kin)=8898.907 temperature=498.734 | | Etotal =-18612.055 grad(E)=29.812 E(BOND)=2621.597 E(ANGL)=1751.651 | | E(DIHE)=637.384 E(IMPR)=112.877 E(VDW )=1928.048 E(ELEC)=-25743.049 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=65.437 | | 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 793890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5490.965 E(kin)=8506.642 temperature=476.750 | | Etotal =-13997.607 grad(E)=35.998 E(BOND)=3621.705 E(ANGL)=2308.711 | | E(DIHE)=663.424 E(IMPR)=141.852 E(VDW )=1739.461 E(ELEC)=-24672.549 | | E(HARM)=2133.902 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=53.738 | | 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)=-7409.814 E(kin)=8219.200 temperature=460.640 | | Etotal =-15629.014 grad(E)=33.581 E(BOND)=3089.974 E(ANGL)=2131.388 | | E(DIHE)=648.897 E(IMPR)=126.994 E(VDW )=1915.970 E(ELEC)=-25245.381 | | E(HARM)=1630.744 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=58.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1408.285 E(kin)=288.679 temperature=16.179 | | Etotal =1306.537 grad(E)=1.522 E(BOND)=205.176 E(ANGL)=162.261 | | E(DIHE)=7.401 E(IMPR)=9.575 E(VDW )=154.094 E(ELEC)=452.062 | | E(HARM)=695.940 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5801.123 E(kin)=9037.682 temperature=506.512 | | Etotal =-14838.805 grad(E)=35.792 E(BOND)=3339.167 E(ANGL)=2360.099 | | E(DIHE)=659.988 E(IMPR)=131.515 E(VDW )=1975.793 E(ELEC)=-25194.726 | | E(HARM)=1820.030 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=59.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5443.910 E(kin)=8988.181 temperature=503.737 | | Etotal =-14432.091 grad(E)=35.555 E(BOND)=3368.097 E(ANGL)=2333.454 | | E(DIHE)=660.104 E(IMPR)=131.646 E(VDW )=1857.581 E(ELEC)=-24765.417 | | E(HARM)=1915.947 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=51.176 | | 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)=185.420 E(kin)=166.000 temperature=9.303 | | Etotal =284.035 grad(E)=0.659 E(BOND)=115.754 E(ANGL)=76.661 | | E(DIHE)=2.632 E(IMPR)=5.367 E(VDW )=73.689 E(ELEC)=208.080 | | E(HARM)=102.501 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6426.862 E(kin)=8603.690 temperature=482.189 | | Etotal =-15030.552 grad(E)=34.568 E(BOND)=3229.036 E(ANGL)=2232.421 | | E(DIHE)=654.500 E(IMPR)=129.320 E(VDW )=1886.776 E(ELEC)=-25005.399 | | E(HARM)=1773.345 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=54.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1405.354 E(kin)=450.865 temperature=25.268 | | Etotal =1118.934 grad(E)=1.533 E(BOND)=216.993 E(ANGL)=162.205 | | E(DIHE)=7.890 E(IMPR)=8.103 E(VDW )=124.257 E(ELEC)=425.934 | | E(HARM)=517.450 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=6.174 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5743.132 E(kin)=8757.477 temperature=490.808 | | Etotal =-14500.609 grad(E)=35.581 E(BOND)=3348.150 E(ANGL)=2378.356 | | E(DIHE)=659.587 E(IMPR)=131.124 E(VDW )=1941.300 E(ELEC)=-24905.943 | | E(HARM)=1894.891 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=38.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5846.799 E(kin)=8903.472 temperature=498.990 | | Etotal =-14750.272 grad(E)=35.150 E(BOND)=3306.891 E(ANGL)=2289.539 | | E(DIHE)=665.189 E(IMPR)=124.834 E(VDW )=1976.467 E(ELEC)=-25026.760 | | E(HARM)=1847.878 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=51.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.968 E(kin)=106.488 temperature=5.968 | | Etotal =125.106 grad(E)=0.544 E(BOND)=115.732 E(ANGL)=73.009 | | E(DIHE)=3.263 E(IMPR)=3.185 E(VDW )=17.080 E(ELEC)=68.185 | | E(HARM)=36.265 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=7.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6233.508 E(kin)=8703.618 temperature=487.789 | | Etotal =-14937.126 grad(E)=34.762 E(BOND)=3254.988 E(ANGL)=2251.460 | | E(DIHE)=658.063 E(IMPR)=127.824 E(VDW )=1916.673 E(ELEC)=-25012.519 | | E(HARM)=1798.190 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=53.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1179.979 E(kin)=399.087 temperature=22.367 | | Etotal =925.932 grad(E)=1.319 E(BOND)=192.879 E(ANGL)=141.570 | | E(DIHE)=8.393 E(IMPR)=7.185 E(VDW )=110.354 E(ELEC)=350.140 | | E(HARM)=424.472 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=6.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5815.128 E(kin)=9313.459 temperature=521.967 | | Etotal =-15128.587 grad(E)=34.150 E(BOND)=3122.244 E(ANGL)=2194.257 | | E(DIHE)=650.751 E(IMPR)=128.886 E(VDW )=1956.616 E(ELEC)=-25025.037 | | E(HARM)=1760.473 E(CDIH)=15.871 E(NCS )=0.000 E(NOE )=67.353 | | 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)=-5698.084 E(kin)=8946.329 temperature=501.392 | | Etotal =-14644.413 grad(E)=35.312 E(BOND)=3326.473 E(ANGL)=2318.805 | | E(DIHE)=657.660 E(IMPR)=136.525 E(VDW )=1905.317 E(ELEC)=-24984.188 | | E(HARM)=1921.267 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=56.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.408 E(kin)=119.129 temperature=6.677 | | Etotal =136.609 grad(E)=0.506 E(BOND)=117.250 E(ANGL)=62.217 | | E(DIHE)=4.202 E(IMPR)=5.533 E(VDW )=56.623 E(ELEC)=93.857 | | E(HARM)=66.196 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=7.914 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6099.652 E(kin)=8764.296 temperature=491.190 | | Etotal =-14863.947 grad(E)=34.899 E(BOND)=3272.859 E(ANGL)=2268.296 | | E(DIHE)=657.962 E(IMPR)=129.999 E(VDW )=1913.834 E(ELEC)=-25005.437 | | E(HARM)=1828.959 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=54.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1048.077 E(kin)=366.123 temperature=20.519 | | Etotal =814.704 grad(E)=1.194 E(BOND)=179.713 E(ANGL)=129.806 | | E(DIHE)=7.568 E(IMPR)=7.782 E(VDW )=99.796 E(ELEC)=307.085 | | E(HARM)=372.918 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=7.365 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.03430 0.00219 -0.02157 ang. mom. [amu A/ps] : -99901.93133 58448.97428-151929.21798 kin. ener. [Kcal/mol] : 0.58883 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00040 0.00892 -0.05024 ang. mom. [amu A/ps] : 110388.01994 -77035.72867 80764.66135 kin. ener. [Kcal/mol] : 0.93143 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 793513 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)=-6521.191 E(kin)=9066.367 temperature=508.119 | | Etotal =-15587.557 grad(E)=33.684 E(BOND)=3122.244 E(ANGL)=2194.257 | | E(DIHE)=1952.254 E(IMPR)=128.886 E(VDW )=1956.616 E(ELEC)=-25025.037 | | E(HARM)=0.000 E(CDIH)=15.871 E(NCS )=0.000 E(NOE )=67.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5204.914 E(kin)=8868.943 temperature=497.055 | | Etotal =-14073.857 grad(E)=34.524 E(BOND)=3157.642 E(ANGL)=2434.200 | | E(DIHE)=1827.117 E(IMPR)=149.763 E(VDW )=1561.420 E(ELEC)=-23293.293 | | E(HARM)=0.000 E(CDIH)=18.928 E(NCS )=0.000 E(NOE )=70.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5958.214 E(kin)=8753.727 temperature=490.598 | | Etotal =-14711.941 grad(E)=34.036 E(BOND)=3178.766 E(ANGL)=2332.362 | | E(DIHE)=1863.778 E(IMPR)=147.373 E(VDW )=1947.127 E(ELEC)=-24267.488 | | E(HARM)=0.000 E(CDIH)=20.889 E(NCS )=0.000 E(NOE )=65.251 | | 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)=499.669 E(kin)=141.010 temperature=7.903 | | Etotal =535.476 grad(E)=0.531 E(BOND)=78.950 E(ANGL)=91.781 | | E(DIHE)=31.744 E(IMPR)=14.265 E(VDW )=199.100 E(ELEC)=567.548 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.373 | | 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 788354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4512.315 E(kin)=8850.708 temperature=496.033 | | Etotal =-13363.023 grad(E)=35.281 E(BOND)=3177.101 E(ANGL)=2674.888 | | E(DIHE)=1868.092 E(IMPR)=168.772 E(VDW )=666.275 E(ELEC)=-21994.205 | | E(HARM)=0.000 E(CDIH)=19.220 E(NCS )=0.000 E(NOE )=56.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.148 E(kin)=8838.421 temperature=495.344 | | Etotal =-13725.569 grad(E)=34.968 E(BOND)=3262.514 E(ANGL)=2505.804 | | E(DIHE)=1850.814 E(IMPR)=162.515 E(VDW )=1065.676 E(ELEC)=-22654.352 | | E(HARM)=0.000 E(CDIH)=20.346 E(NCS )=0.000 E(NOE )=61.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.572 E(kin)=63.402 temperature=3.553 | | Etotal =230.370 grad(E)=0.296 E(BOND)=60.447 E(ANGL)=79.629 | | E(DIHE)=12.798 E(IMPR)=11.335 E(VDW )=263.282 E(ELEC)=394.951 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5422.681 E(kin)=8796.074 temperature=492.971 | | Etotal =-14218.755 grad(E)=34.502 E(BOND)=3220.640 E(ANGL)=2419.083 | | E(DIHE)=1857.296 E(IMPR)=154.944 E(VDW )=1506.401 E(ELEC)=-23460.920 | | E(HARM)=0.000 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=63.183 | | 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 100 steps ----------------------- | E(kin)+E(total)=658.317 E(kin)=117.239 temperature=6.571 | | Etotal =642.755 grad(E)=0.634 E(BOND)=81.834 E(ANGL)=122.077 | | E(DIHE)=25.055 E(IMPR)=14.944 E(VDW )=498.716 E(ELEC)=943.186 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=5.569 | | 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 780074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3876.240 E(kin)=8905.472 temperature=499.102 | | Etotal =-12781.712 grad(E)=36.642 E(BOND)=3337.446 E(ANGL)=2725.961 | | E(DIHE)=1848.295 E(IMPR)=194.224 E(VDW )=558.591 E(ELEC)=-21523.905 | | E(HARM)=0.000 E(CDIH)=16.497 E(NCS )=0.000 E(NOE )=61.178 | | 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)=-4164.373 E(kin)=8846.801 temperature=495.814 | | Etotal =-13011.174 grad(E)=35.696 E(BOND)=3324.770 E(ANGL)=2655.961 | | E(DIHE)=1866.873 E(IMPR)=180.330 E(VDW )=534.288 E(ELEC)=-21657.714 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=63.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.388 E(kin)=80.326 temperature=4.502 | | Etotal =170.992 grad(E)=0.435 E(BOND)=65.538 E(ANGL)=56.257 | | E(DIHE)=8.894 E(IMPR)=7.485 E(VDW )=52.084 E(ELEC)=144.852 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5003.245 E(kin)=8812.983 temperature=493.919 | | Etotal =-13816.228 grad(E)=34.900 E(BOND)=3255.350 E(ANGL)=2498.042 | | E(DIHE)=1860.488 E(IMPR)=163.406 E(VDW )=1182.364 E(ELEC)=-22859.851 | | E(HARM)=0.000 E(CDIH)=20.783 E(NCS )=0.000 E(NOE )=63.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=806.506 E(kin)=109.023 temperature=6.110 | | Etotal =780.529 grad(E)=0.805 E(BOND)=91.137 E(ANGL)=153.164 | | E(DIHE)=21.570 E(IMPR)=17.628 E(VDW )=613.773 E(ELEC)=1150.056 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=5.067 | | 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 771780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3846.946 E(kin)=8974.407 temperature=502.966 | | Etotal =-12821.354 grad(E)=36.059 E(BOND)=3339.263 E(ANGL)=2681.691 | | E(DIHE)=1857.254 E(IMPR)=180.431 E(VDW )=580.236 E(ELEC)=-21534.928 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=60.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3864.206 E(kin)=8920.013 temperature=499.917 | | Etotal =-12784.219 grad(E)=36.035 E(BOND)=3385.207 E(ANGL)=2677.097 | | E(DIHE)=1859.898 E(IMPR)=181.892 E(VDW )=534.877 E(ELEC)=-21512.583 | | E(HARM)=0.000 E(CDIH)=22.100 E(NCS )=0.000 E(NOE )=67.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.053 E(kin)=93.949 temperature=5.265 | | Etotal =94.795 grad(E)=0.496 E(BOND)=70.809 E(ANGL)=55.447 | | E(DIHE)=11.753 E(IMPR)=3.567 E(VDW )=34.253 E(ELEC)=43.604 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4718.485 E(kin)=8839.741 temperature=495.418 | | Etotal =-13558.226 grad(E)=35.184 E(BOND)=3287.814 E(ANGL)=2542.806 | | E(DIHE)=1860.341 E(IMPR)=168.027 E(VDW )=1020.492 E(ELEC)=-22523.034 | | E(HARM)=0.000 E(CDIH)=21.112 E(NCS )=0.000 E(NOE )=64.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=855.130 E(kin)=115.191 temperature=6.456 | | Etotal =811.703 grad(E)=0.888 E(BOND)=103.173 E(ANGL)=156.123 | | E(DIHE)=19.584 E(IMPR)=17.330 E(VDW )=601.198 E(ELEC)=1154.462 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=5.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3770.170 E(kin)=8946.506 temperature=501.402 | | Etotal =-12716.676 grad(E)=35.650 E(BOND)=3301.712 E(ANGL)=2638.238 | | E(DIHE)=1868.181 E(IMPR)=182.391 E(VDW )=596.768 E(ELEC)=-21415.176 | | E(HARM)=0.000 E(CDIH)=26.901 E(NCS )=0.000 E(NOE )=84.309 | | 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)=-3780.113 E(kin)=8909.514 temperature=499.329 | | Etotal =-12689.627 grad(E)=36.124 E(BOND)=3389.429 E(ANGL)=2674.985 | | E(DIHE)=1850.416 E(IMPR)=187.401 E(VDW )=605.956 E(ELEC)=-21491.660 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=73.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.928 E(kin)=65.712 temperature=3.683 | | Etotal =67.037 grad(E)=0.364 E(BOND)=71.793 E(ANGL)=50.135 | | E(DIHE)=9.994 E(IMPR)=4.260 E(VDW )=35.836 E(ELEC)=66.223 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=9.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4530.811 E(kin)=8853.695 temperature=496.200 | | Etotal =-13384.506 grad(E)=35.372 E(BOND)=3308.137 E(ANGL)=2569.242 | | E(DIHE)=1858.356 E(IMPR)=171.902 E(VDW )=937.585 E(ELEC)=-22316.759 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=66.020 | | 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 250 steps ----------------------- | E(kin)+E(total)=852.149 E(kin)=110.715 temperature=6.205 | | Etotal =805.420 grad(E)=0.894 E(BOND)=105.824 E(ANGL)=150.989 | | E(DIHE)=18.509 E(IMPR)=17.434 E(VDW )=562.941 E(ELEC)=1112.340 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3807.844 E(kin)=8833.443 temperature=495.065 | | Etotal =-12641.287 grad(E)=36.148 E(BOND)=3457.350 E(ANGL)=2595.147 | | E(DIHE)=1839.545 E(IMPR)=196.926 E(VDW )=654.222 E(ELEC)=-21450.465 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=52.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3752.279 E(kin)=8925.373 temperature=500.217 | | Etotal =-12677.652 grad(E)=36.071 E(BOND)=3387.122 E(ANGL)=2629.057 | | E(DIHE)=1852.404 E(IMPR)=182.605 E(VDW )=610.606 E(ELEC)=-21422.986 | | E(HARM)=0.000 E(CDIH)=20.614 E(NCS )=0.000 E(NOE )=62.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.517 E(kin)=62.464 temperature=3.501 | | Etotal =68.858 grad(E)=0.222 E(BOND)=57.012 E(ANGL)=44.808 | | E(DIHE)=14.190 E(IMPR)=6.313 E(VDW )=35.499 E(ELEC)=32.022 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=5.339 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4401.055 E(kin)=8865.641 temperature=496.870 | | Etotal =-13266.697 grad(E)=35.488 E(BOND)=3321.301 E(ANGL)=2579.211 | | E(DIHE)=1857.364 E(IMPR)=173.686 E(VDW )=883.088 E(ELEC)=-22167.797 | | E(HARM)=0.000 E(CDIH)=20.945 E(NCS )=0.000 E(NOE )=65.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=830.383 E(kin)=107.604 temperature=6.031 | | Etotal =781.518 grad(E)=0.861 E(BOND)=103.636 E(ANGL)=140.818 | | E(DIHE)=17.999 E(IMPR)=16.608 E(VDW )=528.341 E(ELEC)=1068.739 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=7.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3755.605 E(kin)=8913.599 temperature=499.558 | | Etotal =-12669.204 grad(E)=35.714 E(BOND)=3345.239 E(ANGL)=2673.836 | | E(DIHE)=1846.036 E(IMPR)=184.092 E(VDW )=635.442 E(ELEC)=-21440.450 | | E(HARM)=0.000 E(CDIH)=18.460 E(NCS )=0.000 E(NOE )=68.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.753 E(kin)=8915.070 temperature=499.640 | | Etotal =-12652.823 grad(E)=36.052 E(BOND)=3386.594 E(ANGL)=2637.520 | | E(DIHE)=1842.615 E(IMPR)=186.538 E(VDW )=617.671 E(ELEC)=-21413.623 | | E(HARM)=0.000 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=69.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.824 E(kin)=43.855 temperature=2.458 | | Etotal =43.231 grad(E)=0.186 E(BOND)=41.612 E(ANGL)=47.413 | | E(DIHE)=11.723 E(IMPR)=11.826 E(VDW )=21.409 E(ELEC)=42.907 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=14.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4306.298 E(kin)=8872.703 temperature=497.266 | | Etotal =-13179.001 grad(E)=35.569 E(BOND)=3330.629 E(ANGL)=2587.541 | | E(DIHE)=1855.257 E(IMPR)=175.522 E(VDW )=845.172 E(ELEC)=-22060.058 | | E(HARM)=0.000 E(CDIH)=20.861 E(NCS )=0.000 E(NOE )=66.076 | | 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 350 steps ----------------------- | E(kin)+E(total)=803.124 E(kin)=102.462 temperature=5.742 | | Etotal =754.936 grad(E)=0.825 E(BOND)=99.877 E(ANGL)=133.170 | | E(DIHE)=17.998 E(IMPR)=16.632 E(VDW )=497.954 E(ELEC)=1024.178 | | E(HARM)=0.000 E(CDIH)=5.318 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 | ------------------------------------------------------------------------------- NBONDS: found 752687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3792.348 E(kin)=8823.288 temperature=494.496 | | Etotal =-12615.635 grad(E)=35.896 E(BOND)=3402.813 E(ANGL)=2655.017 | | E(DIHE)=1840.511 E(IMPR)=179.108 E(VDW )=665.004 E(ELEC)=-21427.903 | | E(HARM)=0.000 E(CDIH)=13.242 E(NCS )=0.000 E(NOE )=56.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3802.234 E(kin)=8924.583 temperature=500.173 | | Etotal =-12726.817 grad(E)=35.933 E(BOND)=3375.786 E(ANGL)=2665.617 | | E(DIHE)=1836.773 E(IMPR)=182.185 E(VDW )=652.085 E(ELEC)=-21520.753 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=63.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.646 E(kin)=47.596 temperature=2.667 | | Etotal =52.347 grad(E)=0.167 E(BOND)=42.509 E(ANGL)=41.124 | | E(DIHE)=6.816 E(IMPR)=3.841 E(VDW )=20.106 E(ELEC)=49.257 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=6.178 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4243.290 E(kin)=8879.188 temperature=497.629 | | Etotal =-13122.478 grad(E)=35.614 E(BOND)=3336.274 E(ANGL)=2597.300 | | E(DIHE)=1852.947 E(IMPR)=176.355 E(VDW )=821.036 E(ELEC)=-21992.645 | | E(HARM)=0.000 E(CDIH)=20.523 E(NCS )=0.000 E(NOE )=65.733 | | 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 400 steps ----------------------- | E(kin)+E(total)=769.624 E(kin)=98.811 temperature=5.538 | | Etotal =722.076 grad(E)=0.783 E(BOND)=95.799 E(ANGL)=128.045 | | E(DIHE)=18.073 E(IMPR)=15.772 E(VDW )=470.204 E(ELEC)=974.648 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3724.958 E(kin)=8833.011 temperature=495.041 | | Etotal =-12557.969 grad(E)=36.185 E(BOND)=3469.530 E(ANGL)=2607.787 | | E(DIHE)=1831.045 E(IMPR)=185.488 E(VDW )=622.969 E(ELEC)=-21371.876 | | E(HARM)=0.000 E(CDIH)=21.183 E(NCS )=0.000 E(NOE )=75.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.845 E(kin)=8914.065 temperature=499.584 | | Etotal =-12651.910 grad(E)=36.080 E(BOND)=3386.723 E(ANGL)=2620.403 | | E(DIHE)=1837.809 E(IMPR)=179.700 E(VDW )=584.532 E(ELEC)=-21344.795 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=64.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.269 E(kin)=59.414 temperature=3.330 | | Etotal =62.261 grad(E)=0.353 E(BOND)=53.796 E(ANGL)=48.919 | | E(DIHE)=8.459 E(IMPR)=6.641 E(VDW )=40.571 E(ELEC)=45.018 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=6.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4187.129 E(kin)=8883.063 temperature=497.846 | | Etotal =-13070.192 grad(E)=35.666 E(BOND)=3341.879 E(ANGL)=2599.867 | | E(DIHE)=1851.265 E(IMPR)=176.726 E(VDW )=794.758 E(ELEC)=-21920.661 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=65.640 | | 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 450 steps ----------------------- | E(kin)+E(total)=742.826 E(kin)=95.871 temperature=5.373 | | Etotal =696.966 grad(E)=0.762 E(BOND)=93.438 E(ANGL)=122.035 | | E(DIHE)=17.914 E(IMPR)=15.071 E(VDW )=449.703 E(ELEC)=941.312 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=8.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3638.470 E(kin)=8986.614 temperature=503.650 | | Etotal =-12625.084 grad(E)=35.921 E(BOND)=3393.432 E(ANGL)=2661.452 | | E(DIHE)=1845.548 E(IMPR)=182.384 E(VDW )=645.945 E(ELEC)=-21442.982 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=69.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3611.260 E(kin)=8913.583 temperature=499.557 | | Etotal =-12524.844 grad(E)=36.225 E(BOND)=3402.749 E(ANGL)=2658.047 | | E(DIHE)=1823.200 E(IMPR)=172.722 E(VDW )=619.431 E(ELEC)=-21293.680 | | E(HARM)=0.000 E(CDIH)=20.602 E(NCS )=0.000 E(NOE )=72.085 | | 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)=29.748 E(kin)=49.904 temperature=2.797 | | Etotal =42.667 grad(E)=0.148 E(BOND)=50.655 E(ANGL)=30.577 | | E(DIHE)=10.845 E(IMPR)=8.189 E(VDW )=24.214 E(ELEC)=48.111 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=10.331 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4129.543 E(kin)=8886.115 temperature=498.017 | | Etotal =-13015.658 grad(E)=35.722 E(BOND)=3347.966 E(ANGL)=2605.685 | | E(DIHE)=1848.458 E(IMPR)=176.326 E(VDW )=777.225 E(ELEC)=-21857.963 | | E(HARM)=0.000 E(CDIH)=20.360 E(NCS )=0.000 E(NOE )=66.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=725.635 E(kin)=92.763 temperature=5.199 | | Etotal =681.274 grad(E)=0.743 E(BOND)=91.911 E(ANGL)=117.479 | | E(DIHE)=19.274 E(IMPR)=14.579 E(VDW )=429.924 E(ELEC)=912.728 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3751.797 E(kin)=8944.417 temperature=501.285 | | Etotal =-12696.215 grad(E)=35.683 E(BOND)=3409.676 E(ANGL)=2612.620 | | E(DIHE)=1842.147 E(IMPR)=181.644 E(VDW )=703.236 E(ELEC)=-21532.913 | | E(HARM)=0.000 E(CDIH)=27.882 E(NCS )=0.000 E(NOE )=59.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3707.428 E(kin)=8934.891 temperature=500.751 | | Etotal =-12642.319 grad(E)=36.124 E(BOND)=3396.967 E(ANGL)=2654.312 | | E(DIHE)=1829.231 E(IMPR)=173.669 E(VDW )=662.845 E(ELEC)=-21451.821 | | E(HARM)=0.000 E(CDIH)=20.868 E(NCS )=0.000 E(NOE )=71.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.244 E(kin)=56.404 temperature=3.161 | | Etotal =60.813 grad(E)=0.215 E(BOND)=48.852 E(ANGL)=45.795 | | E(DIHE)=9.958 E(IMPR)=8.124 E(VDW )=28.775 E(ELEC)=48.776 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=6.404 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4091.169 E(kin)=8890.549 temperature=498.266 | | Etotal =-12981.718 grad(E)=35.759 E(BOND)=3352.421 E(ANGL)=2610.106 | | E(DIHE)=1846.710 E(IMPR)=176.084 E(VDW )=766.827 E(ELEC)=-21821.041 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=66.769 | | 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 550 steps ----------------------- | E(kin)+E(total)=702.527 E(kin)=91.151 temperature=5.109 | | Etotal =658.631 grad(E)=0.721 E(BOND)=89.973 E(ANGL)=113.722 | | E(DIHE)=19.423 E(IMPR)=14.136 E(VDW )=411.325 E(ELEC)=878.172 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=8.602 | | 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 748835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3735.907 E(kin)=9033.689 temperature=506.288 | | Etotal =-12769.596 grad(E)=35.530 E(BOND)=3396.013 E(ANGL)=2532.182 | | E(DIHE)=1826.763 E(IMPR)=192.701 E(VDW )=653.257 E(ELEC)=-21461.318 | | E(HARM)=0.000 E(CDIH)=12.979 E(NCS )=0.000 E(NOE )=77.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3760.041 E(kin)=8920.627 temperature=499.951 | | Etotal =-12680.668 grad(E)=36.119 E(BOND)=3381.373 E(ANGL)=2626.286 | | E(DIHE)=1836.296 E(IMPR)=184.047 E(VDW )=683.690 E(ELEC)=-21481.653 | | E(HARM)=0.000 E(CDIH)=20.448 E(NCS )=0.000 E(NOE )=68.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.550 E(kin)=59.695 temperature=3.346 | | Etotal =63.907 grad(E)=0.379 E(BOND)=60.651 E(ANGL)=57.401 | | E(DIHE)=8.927 E(IMPR)=8.012 E(VDW )=18.410 E(ELEC)=46.611 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4063.575 E(kin)=8893.056 temperature=498.406 | | Etotal =-12956.630 grad(E)=35.789 E(BOND)=3354.833 E(ANGL)=2611.454 | | E(DIHE)=1845.842 E(IMPR)=176.748 E(VDW )=759.899 E(ELEC)=-21792.759 | | E(HARM)=0.000 E(CDIH)=20.410 E(NCS )=0.000 E(NOE )=66.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=678.844 E(kin)=89.343 temperature=5.007 | | Etotal =636.325 grad(E)=0.706 E(BOND)=88.267 E(ANGL)=110.225 | | E(DIHE)=18.994 E(IMPR)=13.905 E(VDW )=394.519 E(ELEC)=846.109 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=8.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3692.263 E(kin)=8896.897 temperature=498.621 | | Etotal =-12589.160 grad(E)=35.878 E(BOND)=3321.978 E(ANGL)=2712.715 | | E(DIHE)=1823.023 E(IMPR)=180.185 E(VDW )=607.501 E(ELEC)=-21306.549 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=59.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.986 E(kin)=8913.713 temperature=499.564 | | Etotal =-12647.699 grad(E)=36.097 E(BOND)=3380.503 E(ANGL)=2646.003 | | E(DIHE)=1832.281 E(IMPR)=181.664 E(VDW )=658.924 E(ELEC)=-21443.029 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=75.198 | | 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)=20.081 E(kin)=60.808 temperature=3.408 | | Etotal =66.422 grad(E)=0.383 E(BOND)=55.207 E(ANGL)=64.656 | | E(DIHE)=6.328 E(IMPR)=4.647 E(VDW )=14.273 E(ELEC)=41.736 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4038.222 E(kin)=8894.645 temperature=498.495 | | Etotal =-12932.866 grad(E)=35.812 E(BOND)=3356.808 E(ANGL)=2614.112 | | E(DIHE)=1844.799 E(IMPR)=177.126 E(VDW )=752.131 E(ELEC)=-21765.857 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=67.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=658.123 E(kin)=87.652 temperature=4.912 | | Etotal =617.154 grad(E)=0.691 E(BOND)=86.446 E(ANGL)=107.802 | | E(DIHE)=18.685 E(IMPR)=13.486 E(VDW )=380.016 E(ELEC)=818.322 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=8.546 | | 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 749627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3765.400 E(kin)=8919.398 temperature=499.883 | | Etotal =-12684.799 grad(E)=36.427 E(BOND)=3346.624 E(ANGL)=2623.430 | | E(DIHE)=1838.918 E(IMPR)=171.644 E(VDW )=593.150 E(ELEC)=-21355.484 | | E(HARM)=0.000 E(CDIH)=21.898 E(NCS )=0.000 E(NOE )=75.022 | | 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)=-3711.849 E(kin)=8933.975 temperature=500.699 | | Etotal =-12645.824 grad(E)=36.087 E(BOND)=3374.786 E(ANGL)=2649.263 | | E(DIHE)=1828.583 E(IMPR)=185.909 E(VDW )=570.409 E(ELEC)=-21341.371 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=65.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.508 E(kin)=55.345 temperature=3.102 | | Etotal =65.099 grad(E)=0.400 E(BOND)=53.723 E(ANGL)=58.356 | | E(DIHE)=9.306 E(IMPR)=8.570 E(VDW )=34.003 E(ELEC)=52.788 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=10.780 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4014.909 E(kin)=8897.454 temperature=498.653 | | Etotal =-12912.363 grad(E)=35.832 E(BOND)=3358.092 E(ANGL)=2616.623 | | E(DIHE)=1843.641 E(IMPR)=177.753 E(VDW )=739.151 E(ELEC)=-21735.536 | | E(HARM)=0.000 E(CDIH)=20.448 E(NCS )=0.000 E(NOE )=67.464 | | 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 700 steps ----------------------- | E(kin)+E(total)=639.768 E(kin)=86.345 temperature=4.839 | | Etotal =599.534 grad(E)=0.678 E(BOND)=84.657 E(ANGL)=105.435 | | E(DIHE)=18.650 E(IMPR)=13.388 E(VDW )=369.283 E(ELEC)=796.221 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=8.734 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 751199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3762.600 E(kin)=8961.541 temperature=502.244 | | Etotal =-12724.141 grad(E)=36.253 E(BOND)=3322.112 E(ANGL)=2691.300 | | E(DIHE)=1809.400 E(IMPR)=194.081 E(VDW )=690.523 E(ELEC)=-21498.459 | | E(HARM)=0.000 E(CDIH)=23.034 E(NCS )=0.000 E(NOE )=43.869 | | 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)=-3720.900 E(kin)=8921.992 temperature=500.028 | | Etotal =-12642.892 grad(E)=36.041 E(BOND)=3371.507 E(ANGL)=2656.871 | | E(DIHE)=1832.608 E(IMPR)=177.092 E(VDW )=672.871 E(ELEC)=-21438.869 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=65.227 | | 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)=41.268 E(kin)=65.785 temperature=3.687 | | Etotal =74.443 grad(E)=0.295 E(BOND)=54.673 E(ANGL)=44.207 | | E(DIHE)=13.677 E(IMPR)=11.229 E(VDW )=54.525 E(ELEC)=72.017 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=7.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3995.309 E(kin)=8899.090 temperature=498.744 | | Etotal =-12894.398 grad(E)=35.846 E(BOND)=3358.986 E(ANGL)=2619.306 | | E(DIHE)=1842.905 E(IMPR)=177.709 E(VDW )=734.733 E(ELEC)=-21715.758 | | E(HARM)=0.000 E(CDIH)=20.405 E(NCS )=0.000 E(NOE )=67.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=622.502 E(kin)=85.349 temperature=4.783 | | Etotal =583.408 grad(E)=0.662 E(BOND)=83.063 E(ANGL)=102.988 | | E(DIHE)=18.566 E(IMPR)=13.256 E(VDW )=357.422 E(ELEC)=772.998 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=8.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3753.605 E(kin)=8833.770 temperature=495.084 | | Etotal =-12587.375 grad(E)=36.160 E(BOND)=3375.088 E(ANGL)=2720.888 | | E(DIHE)=1838.634 E(IMPR)=193.745 E(VDW )=614.754 E(ELEC)=-21424.513 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=78.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3756.029 E(kin)=8915.660 temperature=499.673 | | Etotal =-12671.689 grad(E)=36.004 E(BOND)=3370.680 E(ANGL)=2652.756 | | E(DIHE)=1829.481 E(IMPR)=187.861 E(VDW )=648.464 E(ELEC)=-21444.935 | | E(HARM)=0.000 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=63.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.298 E(kin)=57.158 temperature=3.203 | | Etotal =60.146 grad(E)=0.213 E(BOND)=50.047 E(ANGL)=38.698 | | E(DIHE)=6.648 E(IMPR)=6.133 E(VDW )=36.886 E(ELEC)=34.328 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=10.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3980.354 E(kin)=8900.125 temperature=498.802 | | Etotal =-12880.479 grad(E)=35.856 E(BOND)=3359.717 E(ANGL)=2621.397 | | E(DIHE)=1842.066 E(IMPR)=178.344 E(VDW )=729.341 E(ELEC)=-21698.832 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=67.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=605.556 E(kin)=83.961 temperature=4.706 | | Etotal =567.649 grad(E)=0.644 E(BOND)=81.442 E(ANGL)=100.512 | | E(DIHE)=18.343 E(IMPR)=13.158 E(VDW )=346.824 E(ELEC)=751.367 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=8.848 | | 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 754492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3786.425 E(kin)=8867.099 temperature=496.951 | | Etotal =-12653.524 grad(E)=36.140 E(BOND)=3324.458 E(ANGL)=2722.887 | | E(DIHE)=1823.494 E(IMPR)=178.323 E(VDW )=804.817 E(ELEC)=-21595.973 | | E(HARM)=0.000 E(CDIH)=19.313 E(NCS )=0.000 E(NOE )=69.157 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3763.894 E(kin)=8928.171 temperature=500.374 | | Etotal =-12692.064 grad(E)=35.969 E(BOND)=3353.989 E(ANGL)=2654.691 | | E(DIHE)=1823.877 E(IMPR)=190.689 E(VDW )=729.314 E(ELEC)=-21537.307 | | E(HARM)=0.000 E(CDIH)=23.593 E(NCS )=0.000 E(NOE )=69.090 | | 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)=41.613 E(kin)=60.904 temperature=3.413 | | Etotal =70.788 grad(E)=0.326 E(BOND)=50.750 E(ANGL)=47.363 | | E(DIHE)=9.619 E(IMPR)=4.412 E(VDW )=50.741 E(ELEC)=84.311 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3967.621 E(kin)=8901.775 temperature=498.895 | | Etotal =-12869.396 grad(E)=35.862 E(BOND)=3359.380 E(ANGL)=2623.355 | | E(DIHE)=1840.996 E(IMPR)=179.070 E(VDW )=729.339 E(ELEC)=-21689.331 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=67.214 | | 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 850 steps ----------------------- | E(kin)+E(total)=589.765 E(kin)=83.045 temperature=4.654 | | Etotal =552.748 grad(E)=0.631 E(BOND)=79.975 E(ANGL)=98.497 | | E(DIHE)=18.451 E(IMPR)=13.135 E(VDW )=336.694 E(ELEC)=730.209 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=8.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3699.363 E(kin)=8900.274 temperature=498.811 | | Etotal =-12599.637 grad(E)=36.211 E(BOND)=3290.929 E(ANGL)=2654.718 | | E(DIHE)=1822.798 E(IMPR)=160.502 E(VDW )=748.410 E(ELEC)=-21366.055 | | E(HARM)=0.000 E(CDIH)=19.463 E(NCS )=0.000 E(NOE )=69.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3726.825 E(kin)=8911.714 temperature=499.452 | | Etotal =-12638.539 grad(E)=36.004 E(BOND)=3350.929 E(ANGL)=2641.586 | | E(DIHE)=1819.836 E(IMPR)=180.743 E(VDW )=752.422 E(ELEC)=-21477.289 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=71.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.721 E(kin)=56.651 temperature=3.175 | | Etotal =67.132 grad(E)=0.249 E(BOND)=56.460 E(ANGL)=43.119 | | E(DIHE)=5.673 E(IMPR)=7.159 E(VDW )=38.795 E(ELEC)=77.004 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=3.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3954.243 E(kin)=8902.327 temperature=498.926 | | Etotal =-12856.571 grad(E)=35.870 E(BOND)=3358.911 E(ANGL)=2624.368 | | E(DIHE)=1839.821 E(IMPR)=179.163 E(VDW )=730.622 E(ELEC)=-21677.550 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=67.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=575.902 E(kin)=81.834 temperature=4.586 | | Etotal =540.003 grad(E)=0.616 E(BOND)=78.876 E(ANGL)=96.351 | | E(DIHE)=18.623 E(IMPR)=12.882 E(VDW )=327.378 E(ELEC)=711.528 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=8.595 | | 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 758149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3787.502 E(kin)=8920.804 temperature=499.961 | | Etotal =-12708.306 grad(E)=35.926 E(BOND)=3259.966 E(ANGL)=2637.245 | | E(DIHE)=1822.551 E(IMPR)=177.148 E(VDW )=699.198 E(ELEC)=-21397.552 | | E(HARM)=0.000 E(CDIH)=23.522 E(NCS )=0.000 E(NOE )=69.616 | | 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)=-3762.817 E(kin)=8932.329 temperature=500.607 | | Etotal =-12695.147 grad(E)=35.909 E(BOND)=3343.309 E(ANGL)=2638.109 | | E(DIHE)=1828.437 E(IMPR)=179.928 E(VDW )=718.776 E(ELEC)=-21489.631 | | E(HARM)=0.000 E(CDIH)=21.302 E(NCS )=0.000 E(NOE )=64.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.071 E(kin)=42.081 temperature=2.358 | | Etotal =44.859 grad(E)=0.192 E(BOND)=48.310 E(ANGL)=43.120 | | E(DIHE)=6.658 E(IMPR)=9.364 E(VDW )=15.879 E(ELEC)=51.468 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3944.168 E(kin)=8903.906 temperature=499.014 | | Etotal =-12848.075 grad(E)=35.872 E(BOND)=3358.090 E(ANGL)=2625.091 | | E(DIHE)=1839.222 E(IMPR)=179.203 E(VDW )=729.998 E(ELEC)=-21667.660 | | E(HARM)=0.000 E(CDIH)=20.678 E(NCS )=0.000 E(NOE )=67.304 | | 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 950 steps ----------------------- | E(kin)+E(total)=562.212 E(kin)=80.514 temperature=4.512 | | Etotal =526.936 grad(E)=0.602 E(BOND)=77.647 E(ANGL)=94.351 | | E(DIHE)=18.367 E(IMPR)=12.722 E(VDW )=318.678 E(ELEC)=693.921 | | E(HARM)=0.000 E(CDIH)=5.450 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 759538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3693.541 E(kin)=8919.000 temperature=499.860 | | Etotal =-12612.541 grad(E)=35.987 E(BOND)=3222.991 E(ANGL)=2680.905 | | E(DIHE)=1809.767 E(IMPR)=184.828 E(VDW )=683.665 E(ELEC)=-21283.247 | | E(HARM)=0.000 E(CDIH)=17.051 E(NCS )=0.000 E(NOE )=71.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3718.683 E(kin)=8909.958 temperature=499.353 | | Etotal =-12628.640 grad(E)=35.953 E(BOND)=3352.672 E(ANGL)=2640.167 | | E(DIHE)=1811.601 E(IMPR)=176.674 E(VDW )=710.098 E(ELEC)=-21416.989 | | E(HARM)=0.000 E(CDIH)=23.028 E(NCS )=0.000 E(NOE )=74.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.118 E(kin)=41.389 temperature=2.320 | | Etotal =40.833 grad(E)=0.175 E(BOND)=55.429 E(ANGL)=43.958 | | E(DIHE)=6.655 E(IMPR)=8.224 E(VDW )=23.367 E(ELEC)=70.952 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3932.894 E(kin)=8904.209 temperature=499.031 | | Etotal =-12837.103 grad(E)=35.876 E(BOND)=3357.819 E(ANGL)=2625.845 | | E(DIHE)=1837.841 E(IMPR)=179.077 E(VDW )=729.003 E(ELEC)=-21655.126 | | E(HARM)=0.000 E(CDIH)=20.795 E(NCS )=0.000 E(NOE )=67.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=550.209 E(kin)=79.030 temperature=4.429 | | Etotal =515.896 grad(E)=0.588 E(BOND)=76.698 E(ANGL)=92.544 | | E(DIHE)=18.945 E(IMPR)=12.547 E(VDW )=310.683 E(ELEC)=678.739 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=8.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3694.504 E(kin)=8942.701 temperature=501.189 | | Etotal =-12637.204 grad(E)=35.900 E(BOND)=3255.386 E(ANGL)=2684.137 | | E(DIHE)=1829.318 E(IMPR)=177.313 E(VDW )=693.048 E(ELEC)=-21380.374 | | E(HARM)=0.000 E(CDIH)=27.032 E(NCS )=0.000 E(NOE )=76.935 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3702.142 E(kin)=8921.624 temperature=500.007 | | Etotal =-12623.767 grad(E)=36.029 E(BOND)=3352.665 E(ANGL)=2646.659 | | E(DIHE)=1820.690 E(IMPR)=181.458 E(VDW )=701.137 E(ELEC)=-21412.364 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=66.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.915 E(kin)=51.060 temperature=2.862 | | Etotal =50.605 grad(E)=0.181 E(BOND)=54.880 E(ANGL)=38.191 | | E(DIHE)=9.423 E(IMPR)=6.649 E(VDW )=29.136 E(ELEC)=43.796 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=7.908 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3921.906 E(kin)=8905.038 temperature=499.078 | | Etotal =-12826.944 grad(E)=35.884 E(BOND)=3357.573 E(ANGL)=2626.836 | | E(DIHE)=1837.024 E(IMPR)=179.190 E(VDW )=727.676 E(ELEC)=-21643.566 | | E(HARM)=0.000 E(CDIH)=20.726 E(NCS )=0.000 E(NOE )=67.596 | | 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 1050 steps ----------------------- | E(kin)+E(total)=539.210 E(kin)=78.014 temperature=4.372 | | Etotal =505.629 grad(E)=0.576 E(BOND)=75.809 E(ANGL)=90.806 | | E(DIHE)=18.958 E(IMPR)=12.341 E(VDW )=303.321 E(ELEC)=664.464 | | E(HARM)=0.000 E(CDIH)=5.391 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 | ------------------------------------------------------------------------------- NBONDS: found 758840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3662.674 E(kin)=8924.569 temperature=500.172 | | Etotal =-12587.243 grad(E)=35.878 E(BOND)=3306.110 E(ANGL)=2619.204 | | E(DIHE)=1774.370 E(IMPR)=192.379 E(VDW )=649.138 E(ELEC)=-21218.323 | | E(HARM)=0.000 E(CDIH)=26.650 E(NCS )=0.000 E(NOE )=63.229 | | 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)=-3694.926 E(kin)=8917.560 temperature=499.780 | | Etotal =-12612.486 grad(E)=36.037 E(BOND)=3350.075 E(ANGL)=2624.001 | | E(DIHE)=1802.851 E(IMPR)=186.564 E(VDW )=691.293 E(ELEC)=-21350.433 | | E(HARM)=0.000 E(CDIH)=20.341 E(NCS )=0.000 E(NOE )=62.821 | | 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)=30.922 E(kin)=34.411 temperature=1.929 | | Etotal =45.811 grad(E)=0.150 E(BOND)=50.012 E(ANGL)=40.615 | | E(DIHE)=17.509 E(IMPR)=7.176 E(VDW )=39.629 E(ELEC)=89.238 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3911.588 E(kin)=8905.607 temperature=499.110 | | Etotal =-12817.196 grad(E)=35.891 E(BOND)=3357.233 E(ANGL)=2626.707 | | E(DIHE)=1835.471 E(IMPR)=179.525 E(VDW )=726.022 E(ELEC)=-21630.242 | | E(HARM)=0.000 E(CDIH)=20.709 E(NCS )=0.000 E(NOE )=67.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=528.971 E(kin)=76.617 temperature=4.294 | | Etotal =496.116 grad(E)=0.565 E(BOND)=74.846 E(ANGL)=89.142 | | E(DIHE)=20.191 E(IMPR)=12.251 E(VDW )=296.564 E(ELEC)=652.330 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=8.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3760.662 E(kin)=8936.570 temperature=500.845 | | Etotal =-12697.231 grad(E)=35.868 E(BOND)=3298.131 E(ANGL)=2580.755 | | E(DIHE)=1816.505 E(IMPR)=182.731 E(VDW )=519.980 E(ELEC)=-21181.775 | | E(HARM)=0.000 E(CDIH)=24.532 E(NCS )=0.000 E(NOE )=61.910 | | 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)=-3720.088 E(kin)=8934.425 temperature=500.725 | | Etotal =-12654.513 grad(E)=35.981 E(BOND)=3340.198 E(ANGL)=2603.429 | | E(DIHE)=1799.403 E(IMPR)=188.172 E(VDW )=568.705 E(ELEC)=-21232.599 | | E(HARM)=0.000 E(CDIH)=20.122 E(NCS )=0.000 E(NOE )=58.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.212 E(kin)=59.219 temperature=3.319 | | Etotal =73.662 grad(E)=0.185 E(BOND)=51.059 E(ANGL)=33.850 | | E(DIHE)=10.754 E(IMPR)=5.195 E(VDW )=49.158 E(ELEC)=43.563 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=4.485 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3903.262 E(kin)=8906.860 temperature=499.180 | | Etotal =-12810.123 grad(E)=35.894 E(BOND)=3356.492 E(ANGL)=2625.695 | | E(DIHE)=1833.902 E(IMPR)=179.901 E(VDW )=719.183 E(ELEC)=-21612.953 | | E(HARM)=0.000 E(CDIH)=20.683 E(NCS )=0.000 E(NOE )=66.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=518.939 E(kin)=76.171 temperature=4.269 | | Etotal =486.586 grad(E)=0.554 E(BOND)=74.053 E(ANGL)=87.596 | | E(DIHE)=21.191 E(IMPR)=12.159 E(VDW )=291.994 E(ELEC)=643.188 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=8.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3661.531 E(kin)=8946.437 temperature=501.398 | | Etotal =-12607.967 grad(E)=35.974 E(BOND)=3316.213 E(ANGL)=2636.625 | | E(DIHE)=1815.987 E(IMPR)=177.386 E(VDW )=658.883 E(ELEC)=-21303.857 | | E(HARM)=0.000 E(CDIH)=17.119 E(NCS )=0.000 E(NOE )=73.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.739 E(kin)=8910.381 temperature=499.377 | | Etotal =-12604.120 grad(E)=35.931 E(BOND)=3347.750 E(ANGL)=2603.530 | | E(DIHE)=1824.082 E(IMPR)=181.753 E(VDW )=593.930 E(ELEC)=-21245.100 | | E(HARM)=0.000 E(CDIH)=22.451 E(NCS )=0.000 E(NOE )=67.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.937 E(kin)=36.821 temperature=2.064 | | Etotal =52.206 grad(E)=0.179 E(BOND)=51.609 E(ANGL)=35.966 | | E(DIHE)=5.460 E(IMPR)=4.764 E(VDW )=41.198 E(ELEC)=43.507 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=7.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3894.532 E(kin)=8907.007 temperature=499.188 | | Etotal =-12801.539 grad(E)=35.896 E(BOND)=3356.128 E(ANGL)=2624.772 | | E(DIHE)=1833.493 E(IMPR)=179.979 E(VDW )=713.964 E(ELEC)=-21597.626 | | E(HARM)=0.000 E(CDIH)=20.757 E(NCS )=0.000 E(NOE )=66.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=509.822 E(kin)=74.948 temperature=4.200 | | Etotal =478.235 grad(E)=0.544 E(BOND)=73.276 E(ANGL)=86.180 | | E(DIHE)=20.868 E(IMPR)=11.948 E(VDW )=287.063 E(ELEC)=633.984 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=8.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3631.882 E(kin)=8884.960 temperature=497.952 | | Etotal =-12516.842 grad(E)=36.330 E(BOND)=3335.908 E(ANGL)=2667.301 | | E(DIHE)=1814.308 E(IMPR)=172.111 E(VDW )=595.022 E(ELEC)=-21188.259 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=71.768 | | 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)=-3680.530 E(kin)=8916.922 temperature=499.744 | | Etotal =-12597.452 grad(E)=35.901 E(BOND)=3328.996 E(ANGL)=2617.781 | | E(DIHE)=1822.408 E(IMPR)=179.619 E(VDW )=611.130 E(ELEC)=-21244.246 | | E(HARM)=0.000 E(CDIH)=24.275 E(NCS )=0.000 E(NOE )=62.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.474 E(kin)=52.213 temperature=2.926 | | Etotal =63.716 grad(E)=0.314 E(BOND)=55.178 E(ANGL)=41.963 | | E(DIHE)=7.015 E(IMPR)=2.970 E(VDW )=62.567 E(ELEC)=90.153 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=6.648 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3885.972 E(kin)=8907.404 temperature=499.210 | | Etotal =-12793.376 grad(E)=35.896 E(BOND)=3355.042 E(ANGL)=2624.492 | | E(DIHE)=1833.050 E(IMPR)=179.964 E(VDW )=709.850 E(ELEC)=-21583.491 | | E(HARM)=0.000 E(CDIH)=20.898 E(NCS )=0.000 E(NOE )=66.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=501.323 E(kin)=74.198 temperature=4.158 | | Etotal =470.449 grad(E)=0.536 E(BOND)=72.833 E(ANGL)=84.866 | | E(DIHE)=20.609 E(IMPR)=11.722 E(VDW )=282.262 E(ELEC)=625.283 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=8.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3643.569 E(kin)=8984.873 temperature=503.552 | | Etotal =-12628.442 grad(E)=35.896 E(BOND)=3335.602 E(ANGL)=2614.433 | | E(DIHE)=1819.117 E(IMPR)=176.502 E(VDW )=617.600 E(ELEC)=-21278.222 | | E(HARM)=0.000 E(CDIH)=19.404 E(NCS )=0.000 E(NOE )=67.121 | | 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)=-3656.355 E(kin)=8925.487 temperature=500.224 | | Etotal =-12581.841 grad(E)=35.905 E(BOND)=3326.343 E(ANGL)=2624.136 | | E(DIHE)=1813.143 E(IMPR)=179.808 E(VDW )=587.132 E(ELEC)=-21198.415 | | E(HARM)=0.000 E(CDIH)=19.060 E(NCS )=0.000 E(NOE )=66.950 | | 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)=35.864 E(kin)=64.594 temperature=3.620 | | Etotal =69.490 grad(E)=0.283 E(BOND)=54.111 E(ANGL)=39.587 | | E(DIHE)=6.970 E(IMPR)=3.250 E(VDW )=34.435 E(ELEC)=58.706 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=8.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3877.141 E(kin)=8908.099 temperature=499.249 | | Etotal =-12785.240 grad(E)=35.897 E(BOND)=3353.939 E(ANGL)=2624.478 | | E(DIHE)=1832.284 E(IMPR)=179.958 E(VDW )=705.130 E(ELEC)=-21568.680 | | E(HARM)=0.000 E(CDIH)=20.827 E(NCS )=0.000 E(NOE )=66.824 | | 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 1300 steps ----------------------- | E(kin)+E(total)=493.617 E(kin)=73.934 temperature=4.144 | | Etotal =463.304 grad(E)=0.529 E(BOND)=72.413 E(ANGL)=83.579 | | E(DIHE)=20.613 E(IMPR)=11.512 E(VDW )=277.867 E(ELEC)=617.704 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=8.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3606.883 E(kin)=8860.770 temperature=496.597 | | Etotal =-12467.653 grad(E)=35.769 E(BOND)=3333.770 E(ANGL)=2604.211 | | E(DIHE)=1812.145 E(IMPR)=176.708 E(VDW )=549.634 E(ELEC)=-21026.082 | | E(HARM)=0.000 E(CDIH)=20.304 E(NCS )=0.000 E(NOE )=61.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3658.999 E(kin)=8912.271 temperature=499.483 | | Etotal =-12571.270 grad(E)=35.901 E(BOND)=3323.571 E(ANGL)=2607.720 | | E(DIHE)=1825.973 E(IMPR)=180.643 E(VDW )=594.469 E(ELEC)=-21180.906 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=58.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.404 E(kin)=53.910 temperature=3.021 | | Etotal =59.100 grad(E)=0.276 E(BOND)=54.104 E(ANGL)=52.716 | | E(DIHE)=6.648 E(IMPR)=6.760 E(VDW )=41.442 E(ELEC)=86.999 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3869.061 E(kin)=8908.254 temperature=499.258 | | Etotal =-12777.315 grad(E)=35.897 E(BOND)=3352.814 E(ANGL)=2623.858 | | E(DIHE)=1832.050 E(IMPR)=179.983 E(VDW )=701.032 E(ELEC)=-21554.318 | | E(HARM)=0.000 E(CDIH)=20.761 E(NCS )=0.000 E(NOE )=66.505 | | 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 1350 steps ----------------------- | E(kin)+E(total)=486.144 E(kin)=73.294 temperature=4.108 | | Etotal =456.577 grad(E)=0.522 E(BOND)=72.047 E(ANGL)=82.702 | | E(DIHE)=20.304 E(IMPR)=11.372 E(VDW )=273.589 E(ELEC)=610.794 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=8.548 | | 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 751104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3581.934 E(kin)=8953.972 temperature=501.820 | | Etotal =-12535.905 grad(E)=35.759 E(BOND)=3393.070 E(ANGL)=2549.546 | | E(DIHE)=1818.882 E(IMPR)=175.711 E(VDW )=536.264 E(ELEC)=-21095.929 | | E(HARM)=0.000 E(CDIH)=16.718 E(NCS )=0.000 E(NOE )=69.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3547.487 E(kin)=8921.881 temperature=500.022 | | Etotal =-12469.368 grad(E)=36.043 E(BOND)=3331.431 E(ANGL)=2615.192 | | E(DIHE)=1812.364 E(IMPR)=176.317 E(VDW )=512.318 E(ELEC)=-21008.670 | | E(HARM)=0.000 E(CDIH)=21.220 E(NCS )=0.000 E(NOE )=70.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.717 E(kin)=47.922 temperature=2.686 | | Etotal =50.979 grad(E)=0.208 E(BOND)=56.480 E(ANGL)=34.365 | | E(DIHE)=11.448 E(IMPR)=6.454 E(VDW )=20.063 E(ELEC)=41.813 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=6.645 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3857.577 E(kin)=8908.740 temperature=499.285 | | Etotal =-12766.317 grad(E)=35.902 E(BOND)=3352.050 E(ANGL)=2623.548 | | E(DIHE)=1831.347 E(IMPR)=179.853 E(VDW )=694.292 E(ELEC)=-21534.831 | | E(HARM)=0.000 E(CDIH)=20.778 E(NCS )=0.000 E(NOE )=66.646 | | 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 1400 steps ----------------------- | E(kin)+E(total)=481.119 E(kin)=72.585 temperature=4.068 | | Etotal =452.080 grad(E)=0.514 E(BOND)=71.659 E(ANGL)=81.487 | | E(DIHE)=20.385 E(IMPR)=11.254 E(VDW )=270.958 E(ELEC)=608.327 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=8.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3495.970 E(kin)=8901.885 temperature=498.901 | | Etotal =-12397.855 grad(E)=35.992 E(BOND)=3394.674 E(ANGL)=2649.376 | | E(DIHE)=1835.539 E(IMPR)=176.222 E(VDW )=634.577 E(ELEC)=-21189.286 | | E(HARM)=0.000 E(CDIH)=18.800 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3536.431 E(kin)=8909.142 temperature=499.308 | | Etotal =-12445.573 grad(E)=36.043 E(BOND)=3352.810 E(ANGL)=2627.932 | | E(DIHE)=1823.362 E(IMPR)=170.632 E(VDW )=593.639 E(ELEC)=-21098.808 | | E(HARM)=0.000 E(CDIH)=20.980 E(NCS )=0.000 E(NOE )=63.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.458 E(kin)=53.601 temperature=3.004 | | Etotal =57.866 grad(E)=0.161 E(BOND)=60.326 E(ANGL)=42.558 | | E(DIHE)=8.673 E(IMPR)=3.733 E(VDW )=48.861 E(ELEC)=58.766 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3846.503 E(kin)=8908.754 temperature=499.286 | | Etotal =-12755.257 grad(E)=35.907 E(BOND)=3352.076 E(ANGL)=2623.699 | | E(DIHE)=1831.072 E(IMPR)=179.535 E(VDW )=690.821 E(ELEC)=-21519.795 | | E(HARM)=0.000 E(CDIH)=20.785 E(NCS )=0.000 E(NOE )=66.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=476.407 E(kin)=72.014 temperature=4.036 | | Etotal =448.185 grad(E)=0.507 E(BOND)=71.299 E(ANGL)=80.463 | | E(DIHE)=20.148 E(IMPR)=11.207 E(VDW )=267.032 E(ELEC)=603.116 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=8.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3475.549 E(kin)=8962.005 temperature=502.270 | | Etotal =-12437.554 grad(E)=35.770 E(BOND)=3305.652 E(ANGL)=2674.785 | | E(DIHE)=1836.286 E(IMPR)=178.769 E(VDW )=530.004 E(ELEC)=-21068.031 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=87.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3484.880 E(kin)=8921.104 temperature=499.978 | | Etotal =-12405.984 grad(E)=36.063 E(BOND)=3335.268 E(ANGL)=2636.485 | | E(DIHE)=1841.234 E(IMPR)=182.532 E(VDW )=619.055 E(ELEC)=-21102.522 | | E(HARM)=0.000 E(CDIH)=18.938 E(NCS )=0.000 E(NOE )=63.026 | | 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)=32.608 E(kin)=49.614 temperature=2.781 | | Etotal =54.974 grad(E)=0.173 E(BOND)=49.184 E(ANGL)=40.840 | | E(DIHE)=6.183 E(IMPR)=8.328 E(VDW )=54.223 E(ELEC)=51.248 | | E(HARM)=0.000 E(CDIH)=5.140 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 1500 steps ----------------------------- | E(kin)+E(total)=-3834.448 E(kin)=8909.166 temperature=499.309 | | Etotal =-12743.614 grad(E)=35.912 E(BOND)=3351.516 E(ANGL)=2624.125 | | E(DIHE)=1831.411 E(IMPR)=179.634 E(VDW )=688.429 E(ELEC)=-21505.886 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=66.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=472.914 E(kin)=71.415 temperature=4.002 | | Etotal =445.203 grad(E)=0.500 E(BOND)=70.738 E(ANGL)=79.494 | | E(DIHE)=19.925 E(IMPR)=11.136 E(VDW )=263.046 E(ELEC)=597.764 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3548.991 E(kin)=8958.708 temperature=502.086 | | Etotal =-12507.699 grad(E)=36.095 E(BOND)=3383.534 E(ANGL)=2633.031 | | E(DIHE)=1831.206 E(IMPR)=181.220 E(VDW )=565.003 E(ELEC)=-21186.840 | | E(HARM)=0.000 E(CDIH)=22.127 E(NCS )=0.000 E(NOE )=63.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3542.565 E(kin)=8931.670 temperature=500.570 | | Etotal =-12474.235 grad(E)=36.061 E(BOND)=3330.442 E(ANGL)=2641.843 | | E(DIHE)=1834.730 E(IMPR)=179.474 E(VDW )=525.981 E(ELEC)=-21078.581 | | E(HARM)=0.000 E(CDIH)=22.631 E(NCS )=0.000 E(NOE )=69.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.724 E(kin)=46.970 temperature=2.632 | | Etotal =57.724 grad(E)=0.156 E(BOND)=39.663 E(ANGL)=44.502 | | E(DIHE)=6.880 E(IMPR)=3.294 E(VDW )=39.398 E(ELEC)=52.882 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=10.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3825.033 E(kin)=8909.892 temperature=499.350 | | Etotal =-12734.925 grad(E)=35.917 E(BOND)=3350.836 E(ANGL)=2624.697 | | E(DIHE)=1831.518 E(IMPR)=179.629 E(VDW )=683.189 E(ELEC)=-21492.102 | | E(HARM)=0.000 E(CDIH)=20.785 E(NCS )=0.000 E(NOE )=66.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=468.145 E(kin)=70.870 temperature=3.972 | | Etotal =440.664 grad(E)=0.494 E(BOND)=70.050 E(ANGL)=78.671 | | E(DIHE)=19.648 E(IMPR)=10.971 E(VDW )=260.452 E(ELEC)=592.947 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=8.617 | | 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 757102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3554.032 E(kin)=8885.032 temperature=497.957 | | Etotal =-12439.064 grad(E)=36.196 E(BOND)=3316.987 E(ANGL)=2656.282 | | E(DIHE)=1854.432 E(IMPR)=195.628 E(VDW )=612.484 E(ELEC)=-21172.834 | | E(HARM)=0.000 E(CDIH)=25.936 E(NCS )=0.000 E(NOE )=72.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.950 E(kin)=8920.201 temperature=499.928 | | Etotal =-12506.152 grad(E)=36.004 E(BOND)=3330.203 E(ANGL)=2620.558 | | E(DIHE)=1834.790 E(IMPR)=191.062 E(VDW )=614.047 E(ELEC)=-21186.232 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=67.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.237 E(kin)=42.474 temperature=2.380 | | Etotal =47.295 grad(E)=0.206 E(BOND)=48.184 E(ANGL)=52.701 | | E(DIHE)=11.573 E(IMPR)=12.907 E(VDW )=20.962 E(ELEC)=53.335 | | E(HARM)=0.000 E(CDIH)=5.481 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3817.562 E(kin)=8910.214 temperature=499.368 | | Etotal =-12727.776 grad(E)=35.920 E(BOND)=3350.192 E(ANGL)=2624.568 | | E(DIHE)=1831.620 E(IMPR)=179.987 E(VDW )=681.028 E(ELEC)=-21482.544 | | E(HARM)=0.000 E(CDIH)=20.808 E(NCS )=0.000 E(NOE )=66.566 | | 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 1600 steps ----------------------- | E(kin)+E(total)=462.665 E(kin)=70.180 temperature=3.933 | | Etotal =435.627 grad(E)=0.487 E(BOND)=69.564 E(ANGL)=77.994 | | E(DIHE)=19.455 E(IMPR)=11.215 E(VDW )=256.659 E(ELEC)=586.106 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3692.530 E(kin)=8918.037 temperature=499.806 | | Etotal =-12610.566 grad(E)=36.008 E(BOND)=3292.569 E(ANGL)=2609.499 | | E(DIHE)=1839.972 E(IMPR)=180.467 E(VDW )=630.563 E(ELEC)=-21249.028 | | E(HARM)=0.000 E(CDIH)=21.803 E(NCS )=0.000 E(NOE )=63.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.719 E(kin)=8939.891 temperature=501.031 | | Etotal =-12550.611 grad(E)=35.896 E(BOND)=3322.105 E(ANGL)=2648.180 | | E(DIHE)=1844.755 E(IMPR)=187.966 E(VDW )=660.706 E(ELEC)=-21297.976 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=63.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.878 E(kin)=34.595 temperature=1.939 | | Etotal =51.550 grad(E)=0.161 E(BOND)=39.848 E(ANGL)=44.411 | | E(DIHE)=7.884 E(IMPR)=7.292 E(VDW )=45.348 E(ELEC)=65.535 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3811.294 E(kin)=8911.113 temperature=499.418 | | Etotal =-12722.407 grad(E)=35.919 E(BOND)=3349.340 E(ANGL)=2625.283 | | E(DIHE)=1832.018 E(IMPR)=180.228 E(VDW )=680.412 E(ELEC)=-21476.951 | | E(HARM)=0.000 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=66.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=457.019 E(kin)=69.556 temperature=3.898 | | Etotal =430.143 grad(E)=0.481 E(BOND)=69.020 E(ANGL)=77.297 | | E(DIHE)=19.339 E(IMPR)=11.200 E(VDW )=252.887 E(ELEC)=578.136 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3782.864 E(kin)=8831.839 temperature=494.975 | | Etotal =-12614.702 grad(E)=35.675 E(BOND)=3277.378 E(ANGL)=2627.931 | | E(DIHE)=1810.962 E(IMPR)=189.638 E(VDW )=632.106 E(ELEC)=-21252.833 | | E(HARM)=0.000 E(CDIH)=20.273 E(NCS )=0.000 E(NOE )=79.841 | | 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)=-3748.754 E(kin)=8928.879 temperature=500.414 | | Etotal =-12677.633 grad(E)=35.731 E(BOND)=3290.659 E(ANGL)=2597.314 | | E(DIHE)=1831.171 E(IMPR)=187.344 E(VDW )=619.380 E(ELEC)=-21296.717 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=71.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.447 E(kin)=45.367 temperature=2.543 | | Etotal =52.529 grad(E)=0.151 E(BOND)=52.567 E(ANGL)=39.660 | | E(DIHE)=13.119 E(IMPR)=3.490 E(VDW )=11.444 E(ELEC)=55.179 | | E(HARM)=0.000 E(CDIH)=5.670 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 1700 steps ----------------------------- | E(kin)+E(total)=-3809.454 E(kin)=8911.636 temperature=499.448 | | Etotal =-12721.090 grad(E)=35.913 E(BOND)=3347.614 E(ANGL)=2624.461 | | E(DIHE)=1831.993 E(IMPR)=180.438 E(VDW )=678.617 E(ELEC)=-21471.650 | | E(HARM)=0.000 E(CDIH)=20.817 E(NCS )=0.000 E(NOE )=66.620 | | 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 1700 steps ----------------------- | E(kin)+E(total)=450.417 E(kin)=69.031 temperature=3.869 | | Etotal =423.933 grad(E)=0.475 E(BOND)=69.305 E(ANGL)=76.601 | | E(DIHE)=19.185 E(IMPR)=11.116 E(VDW )=249.362 E(ELEC)=570.463 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3682.066 E(kin)=8925.644 temperature=500.233 | | Etotal =-12607.710 grad(E)=35.783 E(BOND)=3315.388 E(ANGL)=2551.280 | | E(DIHE)=1814.209 E(IMPR)=176.143 E(VDW )=622.037 E(ELEC)=-21175.026 | | E(HARM)=0.000 E(CDIH)=14.379 E(NCS )=0.000 E(NOE )=73.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3691.462 E(kin)=8912.752 temperature=499.510 | | Etotal =-12604.214 grad(E)=35.717 E(BOND)=3299.380 E(ANGL)=2587.741 | | E(DIHE)=1803.551 E(IMPR)=182.331 E(VDW )=554.958 E(ELEC)=-21124.293 | | E(HARM)=0.000 E(CDIH)=19.884 E(NCS )=0.000 E(NOE )=72.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.619 E(kin)=37.039 temperature=2.076 | | Etotal =33.841 grad(E)=0.146 E(BOND)=46.257 E(ANGL)=37.227 | | E(DIHE)=8.956 E(IMPR)=9.374 E(VDW )=46.021 E(ELEC)=76.521 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=6.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3806.083 E(kin)=8911.668 temperature=499.449 | | Etotal =-12717.751 grad(E)=35.908 E(BOND)=3346.236 E(ANGL)=2623.411 | | E(DIHE)=1831.181 E(IMPR)=180.492 E(VDW )=675.084 E(ELEC)=-21461.725 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=66.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=444.391 E(kin)=68.326 temperature=3.829 | | Etotal =418.326 grad(E)=0.470 E(BOND)=69.222 E(ANGL)=76.007 | | E(DIHE)=19.553 E(IMPR)=11.074 E(VDW )=246.758 E(ELEC)=565.372 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3630.641 E(kin)=8930.373 temperature=500.498 | | Etotal =-12561.014 grad(E)=35.921 E(BOND)=3342.125 E(ANGL)=2675.870 | | E(DIHE)=1794.896 E(IMPR)=178.726 E(VDW )=624.398 E(ELEC)=-21267.590 | | E(HARM)=0.000 E(CDIH)=18.386 E(NCS )=0.000 E(NOE )=72.175 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3636.305 E(kin)=8915.379 temperature=499.657 | | Etotal =-12551.684 grad(E)=35.762 E(BOND)=3308.158 E(ANGL)=2625.581 | | E(DIHE)=1808.848 E(IMPR)=185.252 E(VDW )=656.315 E(ELEC)=-21217.664 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=61.580 | | 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)=35.622 E(kin)=37.040 temperature=2.076 | | Etotal =45.282 grad(E)=0.147 E(BOND)=46.500 E(ANGL)=50.806 | | E(DIHE)=9.545 E(IMPR)=6.342 E(VDW )=36.389 E(ELEC)=49.901 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=7.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3801.367 E(kin)=8911.771 temperature=499.455 | | Etotal =-12713.138 grad(E)=35.904 E(BOND)=3345.179 E(ANGL)=2623.472 | | E(DIHE)=1830.560 E(IMPR)=180.624 E(VDW )=674.563 E(ELEC)=-21454.946 | | E(HARM)=0.000 E(CDIH)=20.775 E(NCS )=0.000 E(NOE )=66.636 | | 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 1800 steps ----------------------- | E(kin)+E(total)=439.103 E(kin)=67.655 temperature=3.792 | | Etotal =413.445 grad(E)=0.465 E(BOND)=68.977 E(ANGL)=75.422 | | E(DIHE)=19.690 E(IMPR)=10.998 E(VDW )=243.402 E(ELEC)=558.968 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=8.478 | | 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 766110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3646.448 E(kin)=8927.160 temperature=500.318 | | Etotal =-12573.608 grad(E)=35.487 E(BOND)=3246.567 E(ANGL)=2662.991 | | E(DIHE)=1801.750 E(IMPR)=180.384 E(VDW )=648.877 E(ELEC)=-21194.086 | | E(HARM)=0.000 E(CDIH)=28.545 E(NCS )=0.000 E(NOE )=51.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3657.324 E(kin)=8923.179 temperature=500.094 | | Etotal =-12580.504 grad(E)=35.676 E(BOND)=3289.613 E(ANGL)=2615.124 | | E(DIHE)=1804.309 E(IMPR)=185.672 E(VDW )=628.682 E(ELEC)=-21198.570 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=73.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.814 E(kin)=54.181 temperature=3.037 | | Etotal =55.404 grad(E)=0.318 E(BOND)=61.896 E(ANGL)=48.150 | | E(DIHE)=3.732 E(IMPR)=7.436 E(VDW )=21.278 E(ELEC)=55.610 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=13.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3797.474 E(kin)=8912.079 temperature=499.472 | | Etotal =-12709.553 grad(E)=35.897 E(BOND)=3343.677 E(ANGL)=2623.246 | | E(DIHE)=1829.851 E(IMPR)=180.760 E(VDW )=673.323 E(ELEC)=-21448.017 | | E(HARM)=0.000 E(CDIH)=20.780 E(NCS )=0.000 E(NOE )=66.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=433.765 E(kin)=67.352 temperature=3.775 | | Etotal =408.488 grad(E)=0.463 E(BOND)=69.383 E(ANGL)=74.828 | | E(DIHE)=19.892 E(IMPR)=10.948 E(VDW )=240.231 E(ELEC)=553.003 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3591.672 E(kin)=8943.116 temperature=501.212 | | Etotal =-12534.788 grad(E)=35.661 E(BOND)=3322.878 E(ANGL)=2599.413 | | E(DIHE)=1806.082 E(IMPR)=182.827 E(VDW )=698.011 E(ELEC)=-21240.249 | | E(HARM)=0.000 E(CDIH)=23.569 E(NCS )=0.000 E(NOE )=72.682 | | 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)=-3624.451 E(kin)=8914.644 temperature=499.616 | | Etotal =-12539.095 grad(E)=35.732 E(BOND)=3310.087 E(ANGL)=2612.397 | | E(DIHE)=1808.291 E(IMPR)=183.579 E(VDW )=653.831 E(ELEC)=-21198.539 | | E(HARM)=0.000 E(CDIH)=20.523 E(NCS )=0.000 E(NOE )=70.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.497 E(kin)=50.083 temperature=2.807 | | Etotal =52.429 grad(E)=0.266 E(BOND)=46.593 E(ANGL)=44.349 | | E(DIHE)=10.306 E(IMPR)=6.448 E(VDW )=39.449 E(ELEC)=48.389 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3792.921 E(kin)=8912.147 temperature=499.476 | | Etotal =-12705.067 grad(E)=35.893 E(BOND)=3342.793 E(ANGL)=2622.961 | | E(DIHE)=1829.283 E(IMPR)=180.835 E(VDW )=672.810 E(ELEC)=-21441.452 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=66.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=428.925 E(kin)=66.956 temperature=3.752 | | Etotal =404.090 grad(E)=0.460 E(BOND)=69.089 E(ANGL)=74.207 | | E(DIHE)=20.000 E(IMPR)=10.863 E(VDW )=237.156 E(ELEC)=547.194 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=8.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3615.421 E(kin)=8826.530 temperature=494.678 | | Etotal =-12441.950 grad(E)=35.947 E(BOND)=3315.330 E(ANGL)=2577.169 | | E(DIHE)=1816.398 E(IMPR)=170.072 E(VDW )=636.361 E(ELEC)=-21059.508 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=88.676 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3640.105 E(kin)=8922.390 temperature=500.050 | | Etotal =-12562.495 grad(E)=35.695 E(BOND)=3301.066 E(ANGL)=2553.749 | | E(DIHE)=1809.694 E(IMPR)=177.190 E(VDW )=596.930 E(ELEC)=-21092.485 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=72.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.721 E(kin)=49.389 temperature=2.768 | | Etotal =51.783 grad(E)=0.151 E(BOND)=46.475 E(ANGL)=45.244 | | E(DIHE)=8.453 E(IMPR)=5.098 E(VDW )=31.756 E(ELEC)=84.264 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=10.967 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3789.002 E(kin)=8912.409 temperature=499.491 | | Etotal =-12701.412 grad(E)=35.888 E(BOND)=3341.723 E(ANGL)=2621.186 | | E(DIHE)=1828.781 E(IMPR)=180.741 E(VDW )=670.864 E(ELEC)=-21432.504 | | E(HARM)=0.000 E(CDIH)=20.734 E(NCS )=0.000 E(NOE )=67.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=424.104 E(kin)=66.583 temperature=3.732 | | Etotal =399.597 grad(E)=0.456 E(BOND)=68.919 E(ANGL)=74.415 | | E(DIHE)=20.029 E(IMPR)=10.769 E(VDW )=234.458 E(ELEC)=543.110 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=8.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3375.501 E(kin)=8835.435 temperature=495.177 | | Etotal =-12210.936 grad(E)=36.251 E(BOND)=3306.012 E(ANGL)=2615.922 | | E(DIHE)=1845.624 E(IMPR)=174.031 E(VDW )=575.084 E(ELEC)=-20811.503 | | E(HARM)=0.000 E(CDIH)=24.829 E(NCS )=0.000 E(NOE )=59.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3502.750 E(kin)=8893.673 temperature=498.441 | | Etotal =-12396.422 grad(E)=35.819 E(BOND)=3322.550 E(ANGL)=2592.427 | | E(DIHE)=1837.783 E(IMPR)=174.246 E(VDW )=641.842 E(ELEC)=-21053.133 | | E(HARM)=0.000 E(CDIH)=22.999 E(NCS )=0.000 E(NOE )=64.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.790 E(kin)=39.412 temperature=2.209 | | Etotal =75.596 grad(E)=0.204 E(BOND)=39.417 E(ANGL)=42.336 | | E(DIHE)=9.916 E(IMPR)=6.333 E(VDW )=32.603 E(ELEC)=74.350 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3781.846 E(kin)=8911.941 temperature=499.465 | | Etotal =-12693.787 grad(E)=35.886 E(BOND)=3341.244 E(ANGL)=2620.467 | | E(DIHE)=1829.006 E(IMPR)=180.579 E(VDW )=670.139 E(ELEC)=-21423.020 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=67.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=421.246 E(kin)=66.105 temperature=3.705 | | Etotal =397.613 grad(E)=0.451 E(BOND)=68.402 E(ANGL)=73.920 | | E(DIHE)=19.889 E(IMPR)=10.729 E(VDW )=231.610 E(ELEC)=539.667 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=8.801 | | 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] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.01872 0.07402 0.01003 ang. mom. [amu A/ps] : -11572.67583 -17997.24945 48868.92198 kin. ener. [Kcal/mol] : 2.12101 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 760984 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)=-505.337 E(kin)=8751.928 temperature=490.497 | | Etotal =-9257.265 grad(E)=46.228 E(BOND)=4895.006 E(ANGL)=2680.571 | | E(DIHE)=3076.039 E(IMPR)=243.643 E(VDW )=575.084 E(ELEC)=-20811.503 | | E(HARM)=0.000 E(CDIH)=24.829 E(NCS )=0.000 E(NOE )=59.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2078.043 E(kin)=8886.777 temperature=498.054 | | Etotal =-10964.821 grad(E)=40.157 E(BOND)=3396.881 E(ANGL)=2555.543 | | E(DIHE)=2887.068 E(IMPR)=205.870 E(VDW )=690.146 E(ELEC)=-20804.768 | | E(HARM)=0.000 E(CDIH)=26.231 E(NCS )=0.000 E(NOE )=78.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.864 E(kin)=9108.005 temperature=510.453 | | Etotal =-10870.870 grad(E)=39.977 E(BOND)=3521.805 E(ANGL)=2576.584 | | E(DIHE)=2938.756 E(IMPR)=229.335 E(VDW )=619.071 E(ELEC)=-20855.034 | | E(HARM)=0.000 E(CDIH)=25.670 E(NCS )=0.000 E(NOE )=72.943 | | 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)=389.409 E(kin)=306.563 temperature=17.181 | | Etotal =274.286 grad(E)=1.512 E(BOND)=189.292 E(ANGL)=128.525 | | E(DIHE)=51.244 E(IMPR)=12.138 E(VDW )=44.278 E(ELEC)=45.594 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=9.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2084.199 E(kin)=8872.283 temperature=497.242 | | Etotal =-10956.482 grad(E)=40.378 E(BOND)=3466.033 E(ANGL)=2563.359 | | E(DIHE)=2884.106 E(IMPR)=236.540 E(VDW )=502.637 E(ELEC)=-20730.910 | | E(HARM)=0.000 E(CDIH)=30.485 E(NCS )=0.000 E(NOE )=91.269 | | 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)=-2098.914 E(kin)=8924.082 temperature=500.145 | | Etotal =-11022.996 grad(E)=39.626 E(BOND)=3443.069 E(ANGL)=2548.341 | | E(DIHE)=2878.649 E(IMPR)=223.766 E(VDW )=590.157 E(ELEC)=-20817.511 | | E(HARM)=0.000 E(CDIH)=28.715 E(NCS )=0.000 E(NOE )=81.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.938 E(kin)=118.751 temperature=6.655 | | Etotal =126.118 grad(E)=0.813 E(BOND)=86.232 E(ANGL)=77.275 | | E(DIHE)=14.271 E(IMPR)=9.866 E(VDW )=52.571 E(ELEC)=51.560 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=8.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1930.889 E(kin)=9016.044 temperature=505.299 | | Etotal =-10946.933 grad(E)=39.802 E(BOND)=3482.437 E(ANGL)=2562.462 | | E(DIHE)=2908.703 E(IMPR)=226.551 E(VDW )=604.614 E(ELEC)=-20836.273 | | E(HARM)=0.000 E(CDIH)=27.193 E(NCS )=0.000 E(NOE )=77.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=322.879 E(kin)=249.997 temperature=14.011 | | Etotal =226.616 grad(E)=1.226 E(BOND)=152.262 E(ANGL)=106.979 | | E(DIHE)=48.145 E(IMPR)=11.405 E(VDW )=50.706 E(ELEC)=52.160 | | E(HARM)=0.000 E(CDIH)=7.655 E(NCS )=0.000 E(NOE )=9.976 | | 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 757642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2198.453 E(kin)=9094.889 temperature=509.718 | | Etotal =-11293.342 grad(E)=38.385 E(BOND)=3196.761 E(ANGL)=2575.577 | | E(DIHE)=2872.719 E(IMPR)=223.965 E(VDW )=505.092 E(ELEC)=-20772.306 | | E(HARM)=0.000 E(CDIH)=27.537 E(NCS )=0.000 E(NOE )=77.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.495 E(kin)=8935.056 temperature=500.760 | | Etotal =-11137.551 grad(E)=39.422 E(BOND)=3406.098 E(ANGL)=2551.740 | | E(DIHE)=2891.160 E(IMPR)=229.497 E(VDW )=448.117 E(ELEC)=-20770.861 | | E(HARM)=0.000 E(CDIH)=24.838 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.635 E(kin)=95.374 temperature=5.345 | | Etotal =97.031 grad(E)=0.498 E(BOND)=74.401 E(ANGL)=64.158 | | E(DIHE)=11.521 E(IMPR)=6.593 E(VDW )=29.384 E(ELEC)=47.239 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2021.425 E(kin)=8989.048 temperature=503.786 | | Etotal =-11010.472 grad(E)=39.675 E(BOND)=3456.991 E(ANGL)=2558.888 | | E(DIHE)=2902.855 E(IMPR)=227.533 E(VDW )=552.448 E(ELEC)=-20814.469 | | E(HARM)=0.000 E(CDIH)=26.408 E(NCS )=0.000 E(NOE )=78.874 | | 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 150 steps ----------------------- | E(kin)+E(total)=294.157 E(kin)=214.837 temperature=12.040 | | Etotal =213.189 grad(E)=1.057 E(BOND)=136.367 E(ANGL)=95.012 | | E(DIHE)=40.718 E(IMPR)=10.156 E(VDW )=86.281 E(ELEC)=59.232 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=8.927 | | 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 756458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2221.557 E(kin)=8931.880 temperature=500.582 | | Etotal =-11153.437 grad(E)=39.168 E(BOND)=3363.515 E(ANGL)=2552.703 | | E(DIHE)=2898.516 E(IMPR)=215.106 E(VDW )=527.566 E(ELEC)=-20822.275 | | E(HARM)=0.000 E(CDIH)=42.447 E(NCS )=0.000 E(NOE )=68.984 | | 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)=-2140.318 E(kin)=8924.470 temperature=500.167 | | Etotal =-11064.789 grad(E)=39.353 E(BOND)=3395.429 E(ANGL)=2583.963 | | E(DIHE)=2882.417 E(IMPR)=226.185 E(VDW )=482.286 E(ELEC)=-20738.490 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=77.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.362 E(kin)=80.694 temperature=4.522 | | Etotal =91.888 grad(E)=0.406 E(BOND)=78.219 E(ANGL)=43.392 | | E(DIHE)=12.749 E(IMPR)=5.931 E(VDW )=16.385 E(ELEC)=66.547 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2051.148 E(kin)=8972.903 temperature=502.881 | | Etotal =-11024.051 grad(E)=39.595 E(BOND)=3441.600 E(ANGL)=2565.157 | | E(DIHE)=2897.745 E(IMPR)=227.196 E(VDW )=534.908 E(ELEC)=-20795.474 | | E(HARM)=0.000 E(CDIH)=26.254 E(NCS )=0.000 E(NOE )=78.563 | | 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 200 steps ----------------------- | E(kin)+E(total)=260.929 E(kin)=192.422 temperature=10.784 | | Etotal =191.706 grad(E)=0.948 E(BOND)=127.229 E(ANGL)=85.785 | | E(DIHE)=36.911 E(IMPR)=9.300 E(VDW )=81.077 E(ELEC)=69.432 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=8.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.01020 0.02298 -0.04441 ang. mom. [amu A/ps] : -36757.09617 -44899.86680 -12374.82574 kin. ener. [Kcal/mol] : 0.93139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2529.196 E(kin)=8547.556 temperature=479.043 | | Etotal =-11076.752 grad(E)=38.451 E(BOND)=3288.958 E(ANGL)=2617.902 | | E(DIHE)=2898.516 E(IMPR)=301.149 E(VDW )=527.566 E(ELEC)=-20822.275 | | E(HARM)=0.000 E(CDIH)=42.447 E(NCS )=0.000 E(NOE )=68.984 | | 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 756795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3070.512 E(kin)=8457.240 temperature=473.981 | | Etotal =-11527.752 grad(E)=36.631 E(BOND)=2998.499 E(ANGL)=2416.600 | | E(DIHE)=2862.693 E(IMPR)=257.052 E(VDW )=565.160 E(ELEC)=-20739.587 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=90.706 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2995.409 E(kin)=8537.288 temperature=478.467 | | Etotal =-11532.697 grad(E)=36.357 E(BOND)=3031.711 E(ANGL)=2408.067 | | E(DIHE)=2868.053 E(IMPR)=266.352 E(VDW )=514.347 E(ELEC)=-20727.393 | | E(HARM)=0.000 E(CDIH)=23.617 E(NCS )=0.000 E(NOE )=82.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.881 E(kin)=120.579 temperature=6.758 | | Etotal =79.296 grad(E)=0.494 E(BOND)=71.745 E(ANGL)=38.163 | | E(DIHE)=8.364 E(IMPR)=13.585 E(VDW )=20.237 E(ELEC)=51.629 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=9.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2986.420 E(kin)=8482.358 temperature=475.389 | | Etotal =-11468.778 grad(E)=36.365 E(BOND)=2968.240 E(ANGL)=2395.180 | | E(DIHE)=2886.384 E(IMPR)=266.185 E(VDW )=564.439 E(ELEC)=-20655.152 | | E(HARM)=0.000 E(CDIH)=26.332 E(NCS )=0.000 E(NOE )=79.613 | | 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)=-3026.535 E(kin)=8464.644 temperature=474.396 | | Etotal =-11491.179 grad(E)=36.291 E(BOND)=3026.569 E(ANGL)=2377.794 | | E(DIHE)=2866.681 E(IMPR)=259.373 E(VDW )=559.875 E(ELEC)=-20684.575 | | E(HARM)=0.000 E(CDIH)=24.469 E(NCS )=0.000 E(NOE )=78.637 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.095 E(kin)=39.955 temperature=2.239 | | Etotal =44.883 grad(E)=0.178 E(BOND)=52.882 E(ANGL)=40.087 | | E(DIHE)=9.216 E(IMPR)=9.980 E(VDW )=18.597 E(ELEC)=53.350 | | E(HARM)=0.000 E(CDIH)=5.757 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3010.972 E(kin)=8500.966 temperature=476.432 | | Etotal =-11511.938 grad(E)=36.324 E(BOND)=3029.140 E(ANGL)=2392.930 | | E(DIHE)=2867.367 E(IMPR)=262.862 E(VDW )=537.111 E(ELEC)=-20705.984 | | E(HARM)=0.000 E(CDIH)=24.043 E(NCS )=0.000 E(NOE )=80.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=94.033 E(kin)=96.887 temperature=5.430 | | Etotal =67.691 grad(E)=0.373 E(BOND)=63.076 E(ANGL)=41.962 | | E(DIHE)=8.827 E(IMPR)=12.420 E(VDW )=29.931 E(ELEC)=56.694 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=8.649 | | 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 758181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3076.058 E(kin)=8382.821 temperature=469.810 | | Etotal =-11458.879 grad(E)=36.515 E(BOND)=2977.976 E(ANGL)=2361.282 | | E(DIHE)=2895.574 E(IMPR)=254.944 E(VDW )=534.242 E(ELEC)=-20587.690 | | E(HARM)=0.000 E(CDIH)=27.733 E(NCS )=0.000 E(NOE )=77.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3088.713 E(kin)=8484.731 temperature=475.522 | | Etotal =-11573.445 grad(E)=36.176 E(BOND)=3008.632 E(ANGL)=2361.443 | | E(DIHE)=2883.440 E(IMPR)=253.810 E(VDW )=542.971 E(ELEC)=-20728.628 | | E(HARM)=0.000 E(CDIH)=25.344 E(NCS )=0.000 E(NOE )=79.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.206 E(kin)=51.350 temperature=2.878 | | Etotal =53.735 grad(E)=0.268 E(BOND)=59.124 E(ANGL)=41.683 | | E(DIHE)=5.727 E(IMPR)=7.450 E(VDW )=14.704 E(ELEC)=53.437 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3036.886 E(kin)=8495.554 temperature=476.128 | | Etotal =-11532.440 grad(E)=36.275 E(BOND)=3022.304 E(ANGL)=2382.434 | | E(DIHE)=2872.725 E(IMPR)=259.845 E(VDW )=539.064 E(ELEC)=-20713.532 | | E(HARM)=0.000 E(CDIH)=24.477 E(NCS )=0.000 E(NOE )=80.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.186 E(kin)=84.827 temperature=4.754 | | Etotal =69.699 grad(E)=0.349 E(BOND)=62.538 E(ANGL)=44.422 | | E(DIHE)=10.968 E(IMPR)=11.813 E(VDW )=26.018 E(ELEC)=56.644 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=7.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3131.408 E(kin)=8447.380 temperature=473.429 | | Etotal =-11578.788 grad(E)=36.073 E(BOND)=2986.782 E(ANGL)=2327.710 | | E(DIHE)=2882.269 E(IMPR)=245.182 E(VDW )=451.696 E(ELEC)=-20557.206 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=63.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3050.336 E(kin)=8482.483 temperature=475.396 | | Etotal =-11532.819 grad(E)=36.184 E(BOND)=3007.027 E(ANGL)=2375.171 | | E(DIHE)=2877.815 E(IMPR)=244.452 E(VDW )=485.217 E(ELEC)=-20618.129 | | E(HARM)=0.000 E(CDIH)=23.011 E(NCS )=0.000 E(NOE )=72.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.744 E(kin)=53.319 temperature=2.988 | | Etotal =76.474 grad(E)=0.216 E(BOND)=56.186 E(ANGL)=24.349 | | E(DIHE)=11.827 E(IMPR)=7.856 E(VDW )=46.420 E(ELEC)=43.959 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=7.034 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3040.248 E(kin)=8492.287 temperature=475.945 | | Etotal =-11532.535 grad(E)=36.252 E(BOND)=3018.485 E(ANGL)=2380.618 | | E(DIHE)=2873.997 E(IMPR)=255.997 E(VDW )=525.603 E(ELEC)=-20689.681 | | E(HARM)=0.000 E(CDIH)=24.110 E(NCS )=0.000 E(NOE )=78.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.337 E(kin)=78.355 temperature=4.391 | | Etotal =71.453 grad(E)=0.323 E(BOND)=61.370 E(ANGL)=40.474 | | E(DIHE)=11.404 E(IMPR)=12.826 E(VDW )=39.876 E(ELEC)=67.795 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=8.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.05827 -0.05002 -0.02522 ang. mom. [amu A/ps] :-193460.73588 329003.37115 -14661.45594 kin. ener. [Kcal/mol] : 2.33676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3484.813 E(kin)=7994.123 temperature=448.026 | | Etotal =-11478.936 grad(E)=35.588 E(BOND)=2928.469 E(ANGL)=2387.803 | | E(DIHE)=2882.269 E(IMPR)=343.255 E(VDW )=451.696 E(ELEC)=-20557.206 | | E(HARM)=0.000 E(CDIH)=21.463 E(NCS )=0.000 E(NOE )=63.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3938.734 E(kin)=8090.190 temperature=453.410 | | Etotal =-12028.924 grad(E)=34.070 E(BOND)=2711.973 E(ANGL)=2160.358 | | E(DIHE)=2891.662 E(IMPR)=283.104 E(VDW )=433.055 E(ELEC)=-20593.835 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=64.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3775.325 E(kin)=8084.115 temperature=453.070 | | Etotal =-11859.439 grad(E)=34.427 E(BOND)=2777.088 E(ANGL)=2276.186 | | E(DIHE)=2879.333 E(IMPR)=293.510 E(VDW )=484.846 E(ELEC)=-20664.874 | | E(HARM)=0.000 E(CDIH)=19.481 E(NCS )=0.000 E(NOE )=74.992 | | 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)=120.983 E(kin)=70.810 temperature=3.969 | | Etotal =111.438 grad(E)=0.420 E(BOND)=59.682 E(ANGL)=46.190 | | E(DIHE)=11.979 E(IMPR)=18.290 E(VDW )=30.451 E(ELEC)=54.711 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=8.848 | | 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 757969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3948.022 E(kin)=8058.685 temperature=451.644 | | Etotal =-12006.706 grad(E)=34.066 E(BOND)=2694.901 E(ANGL)=2213.835 | | E(DIHE)=2880.126 E(IMPR)=284.661 E(VDW )=573.652 E(ELEC)=-20741.043 | | E(HARM)=0.000 E(CDIH)=19.950 E(NCS )=0.000 E(NOE )=67.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3939.143 E(kin)=8029.560 temperature=450.012 | | Etotal =-11968.703 grad(E)=34.268 E(BOND)=2758.665 E(ANGL)=2207.122 | | E(DIHE)=2884.580 E(IMPR)=283.690 E(VDW )=483.772 E(ELEC)=-20678.101 | | E(HARM)=0.000 E(CDIH)=19.582 E(NCS )=0.000 E(NOE )=71.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.260 E(kin)=44.415 temperature=2.489 | | Etotal =52.423 grad(E)=0.159 E(BOND)=41.382 E(ANGL)=34.998 | | E(DIHE)=9.311 E(IMPR)=15.329 E(VDW )=50.936 E(ELEC)=50.262 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3857.234 E(kin)=8056.838 temperature=451.541 | | Etotal =-11914.071 grad(E)=34.348 E(BOND)=2767.876 E(ANGL)=2241.654 | | E(DIHE)=2881.957 E(IMPR)=288.600 E(VDW )=484.309 E(ELEC)=-20671.488 | | E(HARM)=0.000 E(CDIH)=19.532 E(NCS )=0.000 E(NOE )=73.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.890 E(kin)=65.096 temperature=3.648 | | Etotal =102.801 grad(E)=0.328 E(BOND)=52.174 E(ANGL)=53.588 | | E(DIHE)=11.044 E(IMPR)=17.574 E(VDW )=41.966 E(ELEC)=52.948 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=7.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4020.113 E(kin)=7962.201 temperature=446.237 | | Etotal =-11982.314 grad(E)=34.581 E(BOND)=2800.362 E(ANGL)=2266.842 | | E(DIHE)=2871.721 E(IMPR)=269.396 E(VDW )=628.335 E(ELEC)=-20920.784 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=89.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3998.529 E(kin)=8037.934 temperature=450.481 | | Etotal =-12036.463 grad(E)=34.251 E(BOND)=2751.967 E(ANGL)=2204.900 | | E(DIHE)=2871.896 E(IMPR)=270.505 E(VDW )=602.007 E(ELEC)=-20833.404 | | E(HARM)=0.000 E(CDIH)=17.563 E(NCS )=0.000 E(NOE )=78.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.507 E(kin)=52.095 temperature=2.920 | | Etotal =69.282 grad(E)=0.260 E(BOND)=52.164 E(ANGL)=44.340 | | E(DIHE)=18.083 E(IMPR)=5.289 E(VDW )=23.678 E(ELEC)=57.093 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3904.332 E(kin)=8050.536 temperature=451.188 | | Etotal =-11954.869 grad(E)=34.316 E(BOND)=2762.573 E(ANGL)=2229.403 | | E(DIHE)=2878.603 E(IMPR)=282.568 E(VDW )=523.542 E(ELEC)=-20725.460 | | E(HARM)=0.000 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=75.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.876 E(kin)=61.717 temperature=3.459 | | Etotal =109.426 grad(E)=0.310 E(BOND)=52.707 E(ANGL)=53.572 | | E(DIHE)=14.588 E(IMPR)=16.970 E(VDW )=66.629 E(ELEC)=93.710 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=8.476 | | 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 760523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4076.655 E(kin)=8032.124 temperature=450.156 | | Etotal =-12108.779 grad(E)=34.383 E(BOND)=2737.594 E(ANGL)=2266.335 | | E(DIHE)=2858.883 E(IMPR)=266.144 E(VDW )=613.775 E(ELEC)=-20954.732 | | E(HARM)=0.000 E(CDIH)=29.378 E(NCS )=0.000 E(NOE )=73.845 | | 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)=-4017.980 E(kin)=8038.607 temperature=450.519 | | Etotal =-12056.587 grad(E)=34.119 E(BOND)=2747.796 E(ANGL)=2222.761 | | E(DIHE)=2872.094 E(IMPR)=278.492 E(VDW )=630.245 E(ELEC)=-20897.801 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=71.898 | | 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)=30.803 E(kin)=52.285 temperature=2.930 | | Etotal =62.301 grad(E)=0.252 E(BOND)=60.844 E(ANGL)=38.475 | | E(DIHE)=8.175 E(IMPR)=8.314 E(VDW )=29.473 E(ELEC)=39.897 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3932.744 E(kin)=8047.554 temperature=451.021 | | Etotal =-11980.298 grad(E)=34.266 E(BOND)=2758.879 E(ANGL)=2227.742 | | E(DIHE)=2876.976 E(IMPR)=281.549 E(VDW )=550.217 E(ELEC)=-20768.545 | | E(HARM)=0.000 E(CDIH)=18.639 E(NCS )=0.000 E(NOE )=74.245 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.249 E(kin)=59.723 temperature=3.347 | | Etotal =109.046 grad(E)=0.309 E(BOND)=55.226 E(ANGL)=50.307 | | E(DIHE)=13.574 E(IMPR)=15.375 E(VDW )=75.376 E(ELEC)=112.041 | | E(HARM)=0.000 E(CDIH)=4.652 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.02642 -0.04249 0.05038 ang. mom. [amu A/ps] :-223282.63476 -40094.98306-110171.26455 kin. ener. [Kcal/mol] : 1.80336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4293.350 E(kin)=7694.810 temperature=431.251 | | Etotal =-11988.160 grad(E)=34.035 E(BOND)=2688.895 E(ANGL)=2329.196 | | E(DIHE)=2858.883 E(IMPR)=372.601 E(VDW )=613.775 E(ELEC)=-20954.732 | | E(HARM)=0.000 E(CDIH)=29.378 E(NCS )=0.000 E(NOE )=73.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4974.733 E(kin)=7627.627 temperature=427.486 | | Etotal =-12602.360 grad(E)=32.618 E(BOND)=2523.529 E(ANGL)=2133.858 | | E(DIHE)=2880.456 E(IMPR)=272.999 E(VDW )=601.783 E(ELEC)=-21103.573 | | E(HARM)=0.000 E(CDIH)=11.573 E(NCS )=0.000 E(NOE )=77.016 | | 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)=-4714.105 E(kin)=7664.507 temperature=429.553 | | Etotal =-12378.613 grad(E)=33.003 E(BOND)=2607.489 E(ANGL)=2119.267 | | E(DIHE)=2875.475 E(IMPR)=312.121 E(VDW )=609.109 E(ELEC)=-20989.539 | | E(HARM)=0.000 E(CDIH)=18.305 E(NCS )=0.000 E(NOE )=69.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.409 E(kin)=65.974 temperature=3.697 | | Etotal =152.576 grad(E)=0.317 E(BOND)=42.683 E(ANGL)=53.900 | | E(DIHE)=10.408 E(IMPR)=19.965 E(VDW )=28.678 E(ELEC)=85.667 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=8.034 | | 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 761159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4901.041 E(kin)=7597.539 temperature=425.800 | | Etotal =-12498.581 grad(E)=32.759 E(BOND)=2600.662 E(ANGL)=2051.318 | | E(DIHE)=2875.330 E(IMPR)=284.968 E(VDW )=574.423 E(ELEC)=-20976.636 | | E(HARM)=0.000 E(CDIH)=19.462 E(NCS )=0.000 E(NOE )=71.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4946.485 E(kin)=7573.938 temperature=424.477 | | Etotal =-12520.423 grad(E)=32.757 E(BOND)=2570.569 E(ANGL)=2077.346 | | E(DIHE)=2874.493 E(IMPR)=293.077 E(VDW )=588.186 E(ELEC)=-21015.645 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=75.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.433 E(kin)=46.171 temperature=2.588 | | Etotal =68.239 grad(E)=0.193 E(BOND)=43.570 E(ANGL)=30.307 | | E(DIHE)=8.998 E(IMPR)=7.566 E(VDW )=13.383 E(ELEC)=60.887 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=10.039 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4830.295 E(kin)=7619.222 temperature=427.015 | | Etotal =-12449.518 grad(E)=32.880 E(BOND)=2589.029 E(ANGL)=2098.307 | | E(DIHE)=2874.984 E(IMPR)=302.599 E(VDW )=598.647 E(ELEC)=-21002.592 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=72.550 | | 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 100 steps ----------------------- | E(kin)+E(total)=175.620 E(kin)=72.752 temperature=4.077 | | Etotal =137.824 grad(E)=0.290 E(BOND)=46.913 E(ANGL)=48.489 | | E(DIHE)=9.741 E(IMPR)=17.849 E(VDW )=24.702 E(ELEC)=75.455 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=9.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4960.098 E(kin)=7557.146 temperature=423.536 | | Etotal =-12517.244 grad(E)=32.620 E(BOND)=2532.731 E(ANGL)=2114.805 | | E(DIHE)=2882.979 E(IMPR)=307.628 E(VDW )=591.650 E(ELEC)=-21038.165 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=75.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4948.726 E(kin)=7589.203 temperature=425.332 | | Etotal =-12537.928 grad(E)=32.718 E(BOND)=2574.334 E(ANGL)=2106.636 | | E(DIHE)=2879.956 E(IMPR)=299.519 E(VDW )=604.652 E(ELEC)=-21091.105 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=71.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.682 E(kin)=42.958 temperature=2.408 | | Etotal =42.669 grad(E)=0.233 E(BOND)=38.509 E(ANGL)=31.015 | | E(DIHE)=5.975 E(IMPR)=16.942 E(VDW )=24.837 E(ELEC)=47.205 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=7.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4869.772 E(kin)=7609.216 temperature=426.454 | | Etotal =-12478.988 grad(E)=32.826 E(BOND)=2584.131 E(ANGL)=2101.083 | | E(DIHE)=2876.642 E(IMPR)=301.572 E(VDW )=600.649 E(ELEC)=-21032.097 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=72.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.256 E(kin)=65.909 temperature=3.694 | | Etotal =122.505 grad(E)=0.283 E(BOND)=44.828 E(ANGL)=43.630 | | E(DIHE)=8.981 E(IMPR)=17.612 E(VDW )=24.909 E(ELEC)=79.243 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=8.919 | | 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 761040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4995.128 E(kin)=7631.132 temperature=427.682 | | Etotal =-12626.261 grad(E)=32.342 E(BOND)=2546.866 E(ANGL)=2086.948 | | E(DIHE)=2862.382 E(IMPR)=296.283 E(VDW )=502.055 E(ELEC)=-21006.092 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=68.242 | | 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)=-4983.227 E(kin)=7588.748 temperature=425.307 | | Etotal =-12571.975 grad(E)=32.661 E(BOND)=2566.532 E(ANGL)=2108.229 | | E(DIHE)=2861.240 E(IMPR)=301.701 E(VDW )=546.064 E(ELEC)=-21043.488 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=70.697 | | 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)=18.532 E(kin)=39.720 temperature=2.226 | | Etotal =41.001 grad(E)=0.198 E(BOND)=42.982 E(ANGL)=26.826 | | E(DIHE)=8.395 E(IMPR)=8.572 E(VDW )=30.242 E(ELEC)=32.625 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4898.136 E(kin)=7604.099 temperature=426.167 | | Etotal =-12502.235 grad(E)=32.785 E(BOND)=2579.731 E(ANGL)=2102.870 | | E(DIHE)=2872.791 E(IMPR)=301.605 E(VDW )=587.003 E(ELEC)=-21034.944 | | E(HARM)=0.000 E(CDIH)=16.808 E(NCS )=0.000 E(NOE )=71.903 | | 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)=142.638 E(kin)=61.082 temperature=3.423 | | Etotal =115.313 grad(E)=0.274 E(BOND)=45.023 E(ANGL)=40.214 | | E(DIHE)=11.072 E(IMPR)=15.843 E(VDW )=35.392 E(ELEC)=70.711 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=8.209 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.07354 -0.06606 0.02086 ang. mom. [amu A/ps] : 94810.38378-233440.86900-251348.49717 kin. ener. [Kcal/mol] : 3.65074 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5253.770 E(kin)=7240.462 temperature=405.788 | | Etotal =-12494.232 grad(E)=32.104 E(BOND)=2503.655 E(ANGL)=2143.674 | | E(DIHE)=2862.382 E(IMPR)=414.796 E(VDW )=502.055 E(ELEC)=-21006.092 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=68.242 | | 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 761063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5837.294 E(kin)=7246.318 temperature=406.116 | | Etotal =-13083.613 grad(E)=31.512 E(BOND)=2375.345 E(ANGL)=1944.398 | | E(DIHE)=2875.996 E(IMPR)=313.246 E(VDW )=489.133 E(ELEC)=-21170.660 | | E(HARM)=0.000 E(CDIH)=21.157 E(NCS )=0.000 E(NOE )=67.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5627.060 E(kin)=7210.325 temperature=404.099 | | Etotal =-12837.385 grad(E)=31.590 E(BOND)=2446.362 E(ANGL)=2018.266 | | E(DIHE)=2866.317 E(IMPR)=344.474 E(VDW )=508.248 E(ELEC)=-21103.369 | | E(HARM)=0.000 E(CDIH)=15.177 E(NCS )=0.000 E(NOE )=67.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.084 E(kin)=53.603 temperature=3.004 | | Etotal =135.839 grad(E)=0.293 E(BOND)=36.124 E(ANGL)=47.286 | | E(DIHE)=7.178 E(IMPR)=29.613 E(VDW )=19.281 E(ELEC)=57.890 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=3.387 | | 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 761922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5935.175 E(kin)=7108.774 temperature=398.407 | | Etotal =-13043.949 grad(E)=31.343 E(BOND)=2371.902 E(ANGL)=1984.376 | | E(DIHE)=2867.476 E(IMPR)=339.734 E(VDW )=547.530 E(ELEC)=-21241.031 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=71.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5920.548 E(kin)=7144.986 temperature=400.437 | | Etotal =-13065.534 grad(E)=31.285 E(BOND)=2408.680 E(ANGL)=1951.143 | | E(DIHE)=2876.752 E(IMPR)=318.147 E(VDW )=567.981 E(ELEC)=-21274.519 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=70.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.475 E(kin)=40.451 temperature=2.267 | | Etotal =37.871 grad(E)=0.204 E(BOND)=32.660 E(ANGL)=28.882 | | E(DIHE)=9.583 E(IMPR)=9.366 E(VDW )=53.483 E(ELEC)=46.969 | | E(HARM)=0.000 E(CDIH)=4.314 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5773.804 E(kin)=7177.656 temperature=402.268 | | Etotal =-12951.459 grad(E)=31.438 E(BOND)=2427.521 E(ANGL)=1984.705 | | E(DIHE)=2871.535 E(IMPR)=331.311 E(VDW )=538.115 E(ELEC)=-21188.944 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=68.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.272 E(kin)=57.638 temperature=3.230 | | Etotal =151.513 grad(E)=0.295 E(BOND)=39.253 E(ANGL)=51.589 | | E(DIHE)=9.945 E(IMPR)=25.605 E(VDW )=50.081 E(ELEC)=100.508 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6010.686 E(kin)=7115.781 temperature=398.800 | | Etotal =-13126.467 grad(E)=30.978 E(BOND)=2357.424 E(ANGL)=2029.066 | | E(DIHE)=2873.446 E(IMPR)=324.643 E(VDW )=740.147 E(ELEC)=-21530.771 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=70.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5986.710 E(kin)=7145.943 temperature=400.490 | | Etotal =-13132.653 grad(E)=31.173 E(BOND)=2399.558 E(ANGL)=1952.120 | | E(DIHE)=2872.988 E(IMPR)=330.211 E(VDW )=627.801 E(ELEC)=-21398.713 | | E(HARM)=0.000 E(CDIH)=11.950 E(NCS )=0.000 E(NOE )=71.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.209 E(kin)=31.320 temperature=1.755 | | Etotal =34.616 grad(E)=0.171 E(BOND)=30.393 E(ANGL)=32.279 | | E(DIHE)=6.280 E(IMPR)=8.915 E(VDW )=78.507 E(ELEC)=98.543 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5844.773 E(kin)=7167.085 temperature=401.675 | | Etotal =-13011.857 grad(E)=31.350 E(BOND)=2418.200 E(ANGL)=1973.843 | | E(DIHE)=2872.019 E(IMPR)=330.944 E(VDW )=568.010 E(ELEC)=-21258.867 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=69.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.849 E(kin)=52.586 temperature=2.947 | | Etotal =151.655 grad(E)=0.289 E(BOND)=38.845 E(ANGL)=48.555 | | E(DIHE)=8.919 E(IMPR)=21.537 E(VDW )=74.256 E(ELEC)=140.534 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=5.230 | | 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 763229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6013.795 E(kin)=7149.900 temperature=400.712 | | Etotal =-13163.695 grad(E)=30.739 E(BOND)=2364.222 E(ANGL)=1942.207 | | E(DIHE)=2868.336 E(IMPR)=333.993 E(VDW )=633.684 E(ELEC)=-21392.514 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=69.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6034.464 E(kin)=7137.540 temperature=400.019 | | Etotal =-13172.004 grad(E)=31.146 E(BOND)=2409.582 E(ANGL)=1949.695 | | E(DIHE)=2870.062 E(IMPR)=320.192 E(VDW )=668.781 E(ELEC)=-21470.394 | | E(HARM)=0.000 E(CDIH)=14.953 E(NCS )=0.000 E(NOE )=65.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.280 E(kin)=37.157 temperature=2.082 | | Etotal =42.849 grad(E)=0.212 E(BOND)=34.521 E(ANGL)=29.149 | | E(DIHE)=9.036 E(IMPR)=7.261 E(VDW )=25.162 E(ELEC)=43.476 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5892.195 E(kin)=7159.699 temperature=401.261 | | Etotal =-13051.894 grad(E)=31.299 E(BOND)=2416.046 E(ANGL)=1967.806 | | E(DIHE)=2871.530 E(IMPR)=328.256 E(VDW )=593.203 E(ELEC)=-21311.749 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=68.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.835 E(kin)=50.821 temperature=2.848 | | Etotal =150.058 grad(E)=0.285 E(BOND)=37.994 E(ANGL)=45.716 | | E(DIHE)=8.988 E(IMPR)=19.563 E(VDW )=78.726 E(ELEC)=153.865 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=5.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.01213 -0.02716 0.02729 ang. mom. [amu A/ps] :-244244.48453 35933.36231 286580.97622 kin. ener. [Kcal/mol] : 0.58281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6257.365 E(kin)=6753.654 temperature=378.505 | | Etotal =-13011.018 grad(E)=30.630 E(BOND)=2328.162 E(ANGL)=1997.346 | | E(DIHE)=2868.336 E(IMPR)=467.591 E(VDW )=633.684 E(ELEC)=-21392.514 | | E(HARM)=0.000 E(CDIH)=16.665 E(NCS )=0.000 E(NOE )=69.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6861.818 E(kin)=6726.212 temperature=376.967 | | Etotal =-13588.030 grad(E)=29.992 E(BOND)=2236.306 E(ANGL)=1860.149 | | E(DIHE)=2887.446 E(IMPR)=304.063 E(VDW )=691.239 E(ELEC)=-21651.959 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=69.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6623.357 E(kin)=6764.966 temperature=379.139 | | Etotal =-13388.323 grad(E)=30.256 E(BOND)=2303.295 E(ANGL)=1875.923 | | E(DIHE)=2871.993 E(IMPR)=332.933 E(VDW )=668.403 E(ELEC)=-21525.166 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=69.872 | | 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)=169.930 E(kin)=56.432 temperature=3.163 | | Etotal =146.964 grad(E)=0.227 E(BOND)=43.340 E(ANGL)=36.224 | | E(DIHE)=5.626 E(IMPR)=31.402 E(VDW )=12.047 E(ELEC)=91.178 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6861.055 E(kin)=6704.315 temperature=375.739 | | Etotal =-13565.369 grad(E)=30.055 E(BOND)=2284.360 E(ANGL)=1809.781 | | E(DIHE)=2887.618 E(IMPR)=322.773 E(VDW )=696.067 E(ELEC)=-21648.730 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=74.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6869.271 E(kin)=6690.813 temperature=374.983 | | Etotal =-13560.084 grad(E)=30.005 E(BOND)=2275.540 E(ANGL)=1807.060 | | E(DIHE)=2888.589 E(IMPR)=323.614 E(VDW )=650.557 E(ELEC)=-21584.320 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=67.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.254 E(kin)=33.397 temperature=1.872 | | Etotal =32.856 grad(E)=0.141 E(BOND)=37.625 E(ANGL)=29.898 | | E(DIHE)=7.759 E(IMPR)=13.361 E(VDW )=26.198 E(ELEC)=36.467 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=3.182 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6746.314 E(kin)=6727.889 temperature=377.061 | | Etotal =-13474.203 grad(E)=30.130 E(BOND)=2289.418 E(ANGL)=1841.492 | | E(DIHE)=2880.291 E(IMPR)=328.273 E(VDW )=659.480 E(ELEC)=-21554.743 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=68.715 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.104 E(kin)=59.369 temperature=3.327 | | Etotal =136.801 grad(E)=0.227 E(BOND)=42.890 E(ANGL)=47.839 | | E(DIHE)=10.714 E(IMPR)=24.577 E(VDW )=22.257 E(ELEC)=75.475 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=3.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6947.459 E(kin)=6774.403 temperature=379.668 | | Etotal =-13721.863 grad(E)=29.496 E(BOND)=2205.061 E(ANGL)=1805.531 | | E(DIHE)=2862.441 E(IMPR)=302.516 E(VDW )=645.605 E(ELEC)=-21629.939 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=72.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6901.965 E(kin)=6702.448 temperature=375.635 | | Etotal =-13604.413 grad(E)=29.947 E(BOND)=2268.593 E(ANGL)=1805.309 | | E(DIHE)=2878.046 E(IMPR)=309.409 E(VDW )=696.861 E(ELEC)=-21649.242 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=73.446 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.272 E(kin)=48.024 temperature=2.691 | | Etotal =54.867 grad(E)=0.209 E(BOND)=33.193 E(ANGL)=30.849 | | E(DIHE)=13.228 E(IMPR)=11.569 E(VDW )=18.546 E(ELEC)=24.985 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6798.198 E(kin)=6719.409 temperature=376.585 | | Etotal =-13517.607 grad(E)=30.069 E(BOND)=2282.476 E(ANGL)=1829.431 | | E(DIHE)=2879.543 E(IMPR)=321.985 E(VDW )=671.940 E(ELEC)=-21586.243 | | E(HARM)=0.000 E(CDIH)=12.968 E(NCS )=0.000 E(NOE )=70.292 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.424 E(kin)=57.117 temperature=3.201 | | Etotal =131.329 grad(E)=0.238 E(BOND)=41.110 E(ANGL)=46.194 | | E(DIHE)=11.661 E(IMPR)=22.943 E(VDW )=27.485 E(ELEC)=77.396 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6889.718 E(kin)=6689.701 temperature=374.920 | | Etotal =-13579.419 grad(E)=30.243 E(BOND)=2313.169 E(ANGL)=1873.404 | | E(DIHE)=2875.915 E(IMPR)=335.264 E(VDW )=749.467 E(ELEC)=-21789.813 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=53.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6906.411 E(kin)=6683.789 temperature=374.589 | | Etotal =-13590.199 grad(E)=29.951 E(BOND)=2277.310 E(ANGL)=1858.503 | | E(DIHE)=2864.127 E(IMPR)=323.721 E(VDW )=692.891 E(ELEC)=-21686.579 | | E(HARM)=0.000 E(CDIH)=14.098 E(NCS )=0.000 E(NOE )=65.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.313 E(kin)=49.012 temperature=2.747 | | Etotal =50.098 grad(E)=0.238 E(BOND)=34.799 E(ANGL)=27.270 | | E(DIHE)=10.536 E(IMPR)=13.419 E(VDW )=26.128 E(ELEC)=42.326 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6825.251 E(kin)=6710.504 temperature=376.086 | | Etotal =-13535.755 grad(E)=30.040 E(BOND)=2281.185 E(ANGL)=1836.699 | | E(DIHE)=2875.689 E(IMPR)=322.419 E(VDW )=677.178 E(ELEC)=-21611.327 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=69.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.438 E(kin)=57.317 temperature=3.212 | | Etotal =120.628 grad(E)=0.243 E(BOND)=39.690 E(ANGL)=44.100 | | E(DIHE)=13.202 E(IMPR)=20.985 E(VDW )=28.627 E(ELEC)=82.632 | | E(HARM)=0.000 E(CDIH)=3.127 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.02285 0.01510 -0.00285 ang. mom. [amu A/ps] :-201139.65466 -79033.75941 -28920.43721 kin. ener. [Kcal/mol] : 0.27122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7168.245 E(kin)=6259.314 temperature=350.800 | | Etotal =-13427.560 grad(E)=30.181 E(BOND)=2275.310 E(ANGL)=1929.016 | | E(DIHE)=2875.915 E(IMPR)=469.370 E(VDW )=749.467 E(ELEC)=-21789.813 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=53.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7735.518 E(kin)=6238.384 temperature=349.627 | | Etotal =-13973.902 grad(E)=29.238 E(BOND)=2113.958 E(ANGL)=1734.661 | | E(DIHE)=2885.325 E(IMPR)=331.691 E(VDW )=676.063 E(ELEC)=-21800.090 | | E(HARM)=0.000 E(CDIH)=15.234 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)=-7540.792 E(kin)=6314.014 temperature=353.865 | | Etotal =-13854.806 grad(E)=29.146 E(BOND)=2176.599 E(ANGL)=1765.715 | | E(DIHE)=2873.637 E(IMPR)=339.970 E(VDW )=697.088 E(ELEC)=-21789.384 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=66.586 | | 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)=158.563 E(kin)=64.425 temperature=3.611 | | Etotal =127.830 grad(E)=0.356 E(BOND)=55.046 E(ANGL)=57.751 | | E(DIHE)=14.154 E(IMPR)=35.840 E(VDW )=32.839 E(ELEC)=44.338 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=5.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7868.978 E(kin)=6304.843 temperature=353.351 | | Etotal =-14173.821 grad(E)=28.981 E(BOND)=2124.152 E(ANGL)=1695.690 | | E(DIHE)=2879.862 E(IMPR)=327.233 E(VDW )=748.259 E(ELEC)=-22035.000 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=69.738 | | 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)=-7813.250 E(kin)=6262.283 temperature=350.966 | | Etotal =-14075.533 grad(E)=28.879 E(BOND)=2160.792 E(ANGL)=1692.081 | | E(DIHE)=2895.585 E(IMPR)=323.235 E(VDW )=721.286 E(ELEC)=-21950.831 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=70.647 | | 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)=49.660 E(kin)=43.854 temperature=2.458 | | Etotal =62.921 grad(E)=0.206 E(BOND)=52.074 E(ANGL)=25.315 | | E(DIHE)=8.317 E(IMPR)=14.970 E(VDW )=38.006 E(ELEC)=96.124 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=4.591 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7677.021 E(kin)=6288.148 temperature=352.416 | | Etotal =-13965.170 grad(E)=29.013 E(BOND)=2168.696 E(ANGL)=1728.898 | | E(DIHE)=2884.611 E(IMPR)=331.603 E(VDW )=709.187 E(ELEC)=-21870.107 | | E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=68.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.896 E(kin)=60.876 temperature=3.412 | | Etotal =149.432 grad(E)=0.320 E(BOND)=54.160 E(ANGL)=57.823 | | E(DIHE)=15.974 E(IMPR)=28.711 E(VDW )=37.520 E(ELEC)=110.087 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=5.706 | | 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 766332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7955.355 E(kin)=6252.649 temperature=350.426 | | Etotal =-14208.005 grad(E)=28.996 E(BOND)=2104.414 E(ANGL)=1681.297 | | E(DIHE)=2880.259 E(IMPR)=306.440 E(VDW )=746.950 E(ELEC)=-22005.148 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=66.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7960.341 E(kin)=6255.830 temperature=350.604 | | Etotal =-14216.171 grad(E)=28.745 E(BOND)=2155.461 E(ANGL)=1681.191 | | E(DIHE)=2881.739 E(IMPR)=319.358 E(VDW )=766.900 E(ELEC)=-22096.004 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=63.440 | | 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)=27.672 E(kin)=50.408 temperature=2.825 | | Etotal =47.121 grad(E)=0.264 E(BOND)=52.790 E(ANGL)=35.677 | | E(DIHE)=5.966 E(IMPR)=11.083 E(VDW )=14.690 E(ELEC)=41.693 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=8.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7771.461 E(kin)=6277.376 temperature=351.812 | | Etotal =-14048.837 grad(E)=28.923 E(BOND)=2164.284 E(ANGL)=1712.996 | | E(DIHE)=2883.654 E(IMPR)=327.521 E(VDW )=728.425 E(ELEC)=-21945.406 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=66.891 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.168 E(kin)=59.579 temperature=3.339 | | Etotal =172.125 grad(E)=0.328 E(BOND)=54.069 E(ANGL)=56.206 | | E(DIHE)=13.558 E(IMPR)=24.976 E(VDW )=41.841 E(ELEC)=141.417 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=7.112 | | 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 768909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8051.616 E(kin)=6249.390 temperature=350.243 | | Etotal =-14301.006 grad(E)=28.681 E(BOND)=2141.137 E(ANGL)=1667.589 | | E(DIHE)=2842.025 E(IMPR)=315.608 E(VDW )=716.888 E(ELEC)=-22055.490 | | E(HARM)=0.000 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=60.361 | | 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)=-8034.749 E(kin)=6255.899 temperature=350.608 | | Etotal =-14290.648 grad(E)=28.693 E(BOND)=2143.291 E(ANGL)=1695.455 | | E(DIHE)=2852.355 E(IMPR)=323.557 E(VDW )=723.003 E(ELEC)=-22110.258 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=68.466 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.839 E(kin)=43.950 temperature=2.463 | | Etotal =56.377 grad(E)=0.249 E(BOND)=49.568 E(ANGL)=30.764 | | E(DIHE)=10.779 E(IMPR)=12.323 E(VDW )=25.704 E(ELEC)=57.271 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7837.283 E(kin)=6272.007 temperature=351.511 | | Etotal =-14109.290 grad(E)=28.866 E(BOND)=2159.036 E(ANGL)=1708.611 | | E(DIHE)=2875.829 E(IMPR)=326.530 E(VDW )=727.069 E(ELEC)=-21986.619 | | E(HARM)=0.000 E(CDIH)=12.970 E(NCS )=0.000 E(NOE )=67.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.969 E(kin)=56.848 temperature=3.186 | | Etotal =184.333 grad(E)=0.326 E(BOND)=53.754 E(ANGL)=51.610 | | E(DIHE)=18.724 E(IMPR)=22.556 E(VDW )=38.518 E(ELEC)=144.618 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00010 -0.02389 0.02681 ang. mom. [amu A/ps] : -68835.21319 50159.49940 278207.01621 kin. ener. [Kcal/mol] : 0.46124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8298.208 E(kin)=5862.110 temperature=328.539 | | Etotal =-14160.318 grad(E)=28.720 E(BOND)=2105.719 E(ANGL)=1717.452 | | E(DIHE)=2842.025 E(IMPR)=441.851 E(VDW )=716.888 E(ELEC)=-22055.490 | | E(HARM)=0.000 E(CDIH)=10.878 E(NCS )=0.000 E(NOE )=60.361 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8940.199 E(kin)=5795.907 temperature=324.828 | | Etotal =-14736.106 grad(E)=28.140 E(BOND)=2054.567 E(ANGL)=1633.886 | | E(DIHE)=2884.477 E(IMPR)=302.537 E(VDW )=796.814 E(ELEC)=-22482.171 | | E(HARM)=0.000 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=59.609 | | 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)=-8674.602 E(kin)=5876.793 temperature=329.361 | | Etotal =-14551.395 grad(E)=28.238 E(BOND)=2093.102 E(ANGL)=1621.694 | | E(DIHE)=2864.735 E(IMPR)=333.533 E(VDW )=713.822 E(ELEC)=-22254.565 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=65.287 | | 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)=191.268 E(kin)=39.227 temperature=2.198 | | Etotal =168.273 grad(E)=0.258 E(BOND)=43.200 E(ANGL)=30.604 | | E(DIHE)=11.922 E(IMPR)=31.262 E(VDW )=41.937 E(ELEC)=145.059 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.826 | | 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 771676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9047.131 E(kin)=5774.907 temperature=323.651 | | Etotal =-14822.038 grad(E)=27.769 E(BOND)=2003.167 E(ANGL)=1550.531 | | E(DIHE)=2890.625 E(IMPR)=310.308 E(VDW )=857.410 E(ELEC)=-22504.305 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=60.894 | | 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)=-8987.856 E(kin)=5811.112 temperature=325.680 | | Etotal =-14798.967 grad(E)=27.840 E(BOND)=2056.942 E(ANGL)=1577.144 | | E(DIHE)=2881.594 E(IMPR)=308.330 E(VDW )=821.681 E(ELEC)=-22522.303 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=65.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.739 E(kin)=28.326 temperature=1.587 | | Etotal =39.890 grad(E)=0.145 E(BOND)=35.045 E(ANGL)=31.430 | | E(DIHE)=7.428 E(IMPR)=11.685 E(VDW )=18.659 E(ELEC)=39.207 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8831.229 E(kin)=5843.952 temperature=327.521 | | Etotal =-14675.181 grad(E)=28.039 E(BOND)=2075.022 E(ANGL)=1599.419 | | E(DIHE)=2873.165 E(IMPR)=320.931 E(VDW )=767.751 E(ELEC)=-22388.434 | | E(HARM)=0.000 E(CDIH)=11.638 E(NCS )=0.000 E(NOE )=65.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.934 E(kin)=47.424 temperature=2.658 | | Etotal =174.002 grad(E)=0.289 E(BOND)=43.291 E(ANGL)=38.189 | | E(DIHE)=13.028 E(IMPR)=26.753 E(VDW )=62.943 E(ELEC)=170.911 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=4.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9043.018 E(kin)=5810.261 temperature=325.633 | | Etotal =-14853.279 grad(E)=27.865 E(BOND)=2024.446 E(ANGL)=1596.751 | | E(DIHE)=2883.075 E(IMPR)=288.787 E(VDW )=933.606 E(ELEC)=-22657.370 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=67.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9030.952 E(kin)=5799.649 temperature=325.038 | | Etotal =-14830.601 grad(E)=27.787 E(BOND)=2056.713 E(ANGL)=1566.224 | | E(DIHE)=2883.866 E(IMPR)=299.364 E(VDW )=916.351 E(ELEC)=-22628.518 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=65.958 | | 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)=18.835 E(kin)=29.395 temperature=1.647 | | Etotal =32.221 grad(E)=0.104 E(BOND)=38.170 E(ANGL)=26.455 | | E(DIHE)=5.306 E(IMPR)=9.914 E(VDW )=59.740 E(ELEC)=59.309 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=3.588 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8897.803 E(kin)=5829.185 temperature=326.693 | | Etotal =-14726.988 grad(E)=27.955 E(BOND)=2068.919 E(ANGL)=1588.354 | | E(DIHE)=2876.732 E(IMPR)=313.742 E(VDW )=817.285 E(ELEC)=-22468.462 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=65.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.440 E(kin)=47.155 temperature=2.643 | | Etotal =160.929 grad(E)=0.271 E(BOND)=42.539 E(ANGL)=38.085 | | E(DIHE)=12.164 E(IMPR)=24.765 E(VDW )=93.477 E(ELEC)=182.908 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9144.915 E(kin)=5737.638 temperature=321.563 | | Etotal =-14882.553 grad(E)=27.977 E(BOND)=2103.771 E(ANGL)=1581.997 | | E(DIHE)=2871.490 E(IMPR)=300.094 E(VDW )=923.486 E(ELEC)=-22737.166 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=60.841 | | 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)=-9095.299 E(kin)=5809.576 temperature=325.594 | | Etotal =-14904.875 grad(E)=27.707 E(BOND)=2051.530 E(ANGL)=1593.479 | | E(DIHE)=2873.005 E(IMPR)=307.683 E(VDW )=917.544 E(ELEC)=-22719.305 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=59.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.579 E(kin)=31.837 temperature=1.784 | | Etotal =42.419 grad(E)=0.172 E(BOND)=31.051 E(ANGL)=15.885 | | E(DIHE)=11.223 E(IMPR)=13.959 E(VDW )=14.244 E(ELEC)=39.644 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=4.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8947.177 E(kin)=5824.283 temperature=326.419 | | Etotal =-14771.460 grad(E)=27.893 E(BOND)=2064.572 E(ANGL)=1589.635 | | E(DIHE)=2875.800 E(IMPR)=312.227 E(VDW )=842.350 E(ELEC)=-22531.173 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=64.014 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.562 E(kin)=44.645 temperature=2.502 | | Etotal =160.645 grad(E)=0.272 E(BOND)=40.680 E(ANGL)=33.998 | | E(DIHE)=12.045 E(IMPR)=22.706 E(VDW )=92.135 E(ELEC)=193.086 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00263 -0.03203 0.00230 ang. mom. [amu A/ps] :-160848.94166-108489.36668 24541.20704 kin. ener. [Kcal/mol] : 0.37125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9542.181 E(kin)=5211.136 temperature=292.055 | | Etotal =-14753.318 grad(E)=28.094 E(BOND)=2069.444 E(ANGL)=1628.360 | | E(DIHE)=2871.490 E(IMPR)=417.293 E(VDW )=923.486 E(ELEC)=-22737.166 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=60.841 | | 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 776249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10004.742 E(kin)=5378.577 temperature=301.439 | | Etotal =-15383.319 grad(E)=27.147 E(BOND)=1897.945 E(ANGL)=1504.573 | | E(DIHE)=2869.371 E(IMPR)=290.037 E(VDW )=857.544 E(ELEC)=-22891.983 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=77.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9795.133 E(kin)=5412.461 temperature=303.338 | | Etotal =-15207.594 grad(E)=27.169 E(BOND)=1982.785 E(ANGL)=1516.659 | | E(DIHE)=2873.261 E(IMPR)=303.900 E(VDW )=890.296 E(ELEC)=-22853.243 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=65.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.380 E(kin)=47.336 temperature=2.653 | | Etotal =158.800 grad(E)=0.306 E(BOND)=43.407 E(ANGL)=42.880 | | E(DIHE)=6.874 E(IMPR)=26.077 E(VDW )=28.099 E(ELEC)=57.037 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10071.766 E(kin)=5393.814 temperature=302.293 | | Etotal =-15465.580 grad(E)=26.933 E(BOND)=1940.777 E(ANGL)=1443.306 | | E(DIHE)=2868.163 E(IMPR)=295.316 E(VDW )=948.290 E(ELEC)=-23042.230 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=64.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10037.446 E(kin)=5361.657 temperature=300.491 | | Etotal =-15399.103 grad(E)=26.872 E(BOND)=1960.078 E(ANGL)=1450.066 | | E(DIHE)=2866.138 E(IMPR)=303.915 E(VDW )=885.684 E(ELEC)=-22940.916 | | E(HARM)=0.000 E(CDIH)=9.154 E(NCS )=0.000 E(NOE )=66.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.606 E(kin)=41.127 temperature=2.305 | | Etotal =44.971 grad(E)=0.186 E(BOND)=29.577 E(ANGL)=29.778 | | E(DIHE)=7.154 E(IMPR)=8.727 E(VDW )=23.187 E(ELEC)=45.793 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=4.921 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9916.290 E(kin)=5387.059 temperature=301.915 | | Etotal =-15303.348 grad(E)=27.020 E(BOND)=1971.432 E(ANGL)=1483.363 | | E(DIHE)=2869.700 E(IMPR)=303.908 E(VDW )=887.990 E(ELEC)=-22897.079 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=66.280 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.079 E(kin)=51.101 temperature=2.864 | | Etotal =150.960 grad(E)=0.294 E(BOND)=38.838 E(ANGL)=49.713 | | E(DIHE)=7.868 E(IMPR)=19.445 E(VDW )=25.864 E(ELEC)=67.799 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=6.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10105.159 E(kin)=5393.274 temperature=302.263 | | Etotal =-15498.433 grad(E)=26.426 E(BOND)=1916.888 E(ANGL)=1490.901 | | E(DIHE)=2867.702 E(IMPR)=289.711 E(VDW )=941.266 E(ELEC)=-23087.944 | | E(HARM)=0.000 E(CDIH)=11.570 E(NCS )=0.000 E(NOE )=71.473 | | 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)=-10131.377 E(kin)=5355.914 temperature=300.169 | | Etotal =-15487.291 grad(E)=26.741 E(BOND)=1949.566 E(ANGL)=1455.446 | | E(DIHE)=2866.663 E(IMPR)=291.027 E(VDW )=967.348 E(ELEC)=-23100.417 | | E(HARM)=0.000 E(CDIH)=12.764 E(NCS )=0.000 E(NOE )=70.311 | | 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)=28.223 E(kin)=42.171 temperature=2.363 | | Etotal =46.074 grad(E)=0.252 E(BOND)=37.176 E(ANGL)=21.300 | | E(DIHE)=5.940 E(IMPR)=9.709 E(VDW )=14.417 E(ELEC)=27.691 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=3.930 | | 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)=-9987.986 E(kin)=5376.677 temperature=301.333 | | Etotal =-15364.663 grad(E)=26.927 E(BOND)=1964.143 E(ANGL)=1474.057 | | E(DIHE)=2868.687 E(IMPR)=299.614 E(VDW )=914.443 E(ELEC)=-22964.858 | | E(HARM)=0.000 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=67.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.060 E(kin)=50.490 temperature=2.830 | | Etotal =153.033 grad(E)=0.310 E(BOND)=39.655 E(ANGL)=44.407 | | E(DIHE)=7.421 E(IMPR)=17.898 E(VDW )=43.758 E(ELEC)=111.840 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=5.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10192.932 E(kin)=5389.683 temperature=302.062 | | Etotal =-15582.615 grad(E)=26.581 E(BOND)=1976.474 E(ANGL)=1458.564 | | E(DIHE)=2852.882 E(IMPR)=282.209 E(VDW )=964.630 E(ELEC)=-23187.344 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=57.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10147.933 E(kin)=5364.667 temperature=300.660 | | Etotal =-15512.599 grad(E)=26.709 E(BOND)=1956.500 E(ANGL)=1464.201 | | E(DIHE)=2860.453 E(IMPR)=303.411 E(VDW )=957.048 E(ELEC)=-23131.774 | | E(HARM)=0.000 E(CDIH)=11.287 E(NCS )=0.000 E(NOE )=66.275 | | 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)=25.950 E(kin)=33.325 temperature=1.868 | | Etotal =40.495 grad(E)=0.114 E(BOND)=22.549 E(ANGL)=26.681 | | E(DIHE)=7.587 E(IMPR)=13.426 E(VDW )=17.841 E(ELEC)=27.760 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10027.972 E(kin)=5373.674 temperature=301.164 | | Etotal =-15401.647 grad(E)=26.873 E(BOND)=1962.232 E(ANGL)=1471.593 | | E(DIHE)=2866.629 E(IMPR)=300.563 E(VDW )=925.094 E(ELEC)=-23006.587 | | E(HARM)=0.000 E(CDIH)=11.543 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 200 steps ----------------------- | E(kin)+E(total)=164.829 E(kin)=47.081 temperature=2.639 | | Etotal =148.586 grad(E)=0.290 E(BOND)=36.297 E(ANGL)=40.929 | | E(DIHE)=8.271 E(IMPR)=16.971 E(VDW )=43.081 E(ELEC)=121.646 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.03129 0.03894 0.00674 ang. mom. [amu A/ps] : 135712.39438 45133.35088 138048.71791 kin. ener. [Kcal/mol] : 0.90885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10437.261 E(kin)=5037.128 temperature=282.303 | | Etotal =-15474.389 grad(E)=26.827 E(BOND)=1946.635 E(ANGL)=1506.037 | | E(DIHE)=2852.882 E(IMPR)=372.801 E(VDW )=964.630 E(ELEC)=-23187.344 | | E(HARM)=0.000 E(CDIH)=12.757 E(NCS )=0.000 E(NOE )=57.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11031.597 E(kin)=4962.645 temperature=278.129 | | Etotal =-15994.242 grad(E)=25.662 E(BOND)=1826.234 E(ANGL)=1396.587 | | E(DIHE)=2866.111 E(IMPR)=283.547 E(VDW )=902.009 E(ELEC)=-23333.103 | | E(HARM)=0.000 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=56.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10857.245 E(kin)=4978.209 temperature=279.001 | | Etotal =-15835.454 grad(E)=26.044 E(BOND)=1877.216 E(ANGL)=1382.161 | | E(DIHE)=2868.131 E(IMPR)=293.609 E(VDW )=945.855 E(ELEC)=-23276.788 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=63.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=171.182 E(kin)=61.808 temperature=3.464 | | Etotal =124.864 grad(E)=0.270 E(BOND)=33.422 E(ANGL)=44.529 | | E(DIHE)=7.021 E(IMPR)=19.998 E(VDW )=23.593 E(ELEC)=58.081 | | E(HARM)=0.000 E(CDIH)=2.590 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 | ------------------------------------------------------------------------------- NBONDS: found 781944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11184.147 E(kin)=4906.230 temperature=274.967 | | Etotal =-16090.377 grad(E)=25.537 E(BOND)=1848.156 E(ANGL)=1374.546 | | E(DIHE)=2855.920 E(IMPR)=267.108 E(VDW )=1040.390 E(ELEC)=-23559.365 | | E(HARM)=0.000 E(CDIH)=10.333 E(NCS )=0.000 E(NOE )=72.534 | | 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)=-11107.284 E(kin)=4924.084 temperature=275.967 | | Etotal =-16031.368 grad(E)=25.748 E(BOND)=1855.790 E(ANGL)=1380.563 | | E(DIHE)=2856.023 E(IMPR)=276.108 E(VDW )=992.542 E(ELEC)=-23473.345 | | E(HARM)=0.000 E(CDIH)=11.664 E(NCS )=0.000 E(NOE )=69.287 | | 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)=42.465 E(kin)=23.962 temperature=1.343 | | Etotal =49.881 grad(E)=0.177 E(BOND)=24.356 E(ANGL)=19.935 | | E(DIHE)=7.376 E(IMPR)=9.297 E(VDW )=59.054 E(ELEC)=90.104 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10982.265 E(kin)=4951.146 temperature=277.484 | | Etotal =-15933.411 grad(E)=25.896 E(BOND)=1866.503 E(ANGL)=1381.362 | | E(DIHE)=2862.077 E(IMPR)=284.859 E(VDW )=969.199 E(ELEC)=-23375.066 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=66.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.588 E(kin)=54.126 temperature=3.033 | | Etotal =136.510 grad(E)=0.272 E(BOND)=31.143 E(ANGL)=34.507 | | E(DIHE)=9.408 E(IMPR)=17.882 E(VDW )=50.665 E(ELEC)=124.116 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=6.791 | | 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 784033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11229.016 E(kin)=4891.380 temperature=274.135 | | Etotal =-16120.396 grad(E)=25.444 E(BOND)=1846.822 E(ANGL)=1367.614 | | E(DIHE)=2861.201 E(IMPR)=280.022 E(VDW )=1087.771 E(ELEC)=-23652.018 | | E(HARM)=0.000 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=76.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11218.065 E(kin)=4911.428 temperature=275.258 | | Etotal =-16129.493 grad(E)=25.570 E(BOND)=1848.543 E(ANGL)=1351.661 | | E(DIHE)=2863.672 E(IMPR)=277.315 E(VDW )=1092.273 E(ELEC)=-23642.789 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=69.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.684 E(kin)=25.088 temperature=1.406 | | Etotal =27.505 grad(E)=0.157 E(BOND)=20.179 E(ANGL)=23.492 | | E(DIHE)=6.518 E(IMPR)=12.070 E(VDW )=21.258 E(ELEC)=29.403 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=4.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11060.865 E(kin)=4937.907 temperature=276.742 | | Etotal =-15998.772 grad(E)=25.787 E(BOND)=1860.516 E(ANGL)=1371.462 | | E(DIHE)=2862.609 E(IMPR)=282.344 E(VDW )=1010.224 E(ELEC)=-23464.307 | | E(HARM)=0.000 E(CDIH)=11.083 E(NCS )=0.000 E(NOE )=67.299 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.376 E(kin)=50.134 temperature=2.810 | | Etotal =145.669 grad(E)=0.285 E(BOND)=29.224 E(ANGL)=34.261 | | E(DIHE)=8.586 E(IMPR)=16.564 E(VDW )=72.305 E(ELEC)=162.745 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11278.928 E(kin)=4899.373 temperature=274.583 | | Etotal =-16178.301 grad(E)=25.542 E(BOND)=1856.503 E(ANGL)=1356.038 | | E(DIHE)=2875.688 E(IMPR)=288.858 E(VDW )=1060.334 E(ELEC)=-23686.712 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=60.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11281.762 E(kin)=4913.502 temperature=275.374 | | Etotal =-16195.264 grad(E)=25.458 E(BOND)=1839.684 E(ANGL)=1360.412 | | E(DIHE)=2865.913 E(IMPR)=283.865 E(VDW )=1051.079 E(ELEC)=-23677.565 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=69.100 | | 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)=31.175 E(kin)=33.688 temperature=1.888 | | Etotal =38.231 grad(E)=0.188 E(BOND)=27.304 E(ANGL)=14.525 | | E(DIHE)=7.499 E(IMPR)=11.711 E(VDW )=40.268 E(ELEC)=19.672 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11116.089 E(kin)=4931.806 temperature=276.400 | | Etotal =-16047.895 grad(E)=25.705 E(BOND)=1855.308 E(ANGL)=1368.699 | | E(DIHE)=2863.435 E(IMPR)=282.724 E(VDW )=1020.437 E(ELEC)=-23517.622 | | E(HARM)=0.000 E(CDIH)=11.374 E(NCS )=0.000 E(NOE )=67.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.305 E(kin)=47.754 temperature=2.676 | | Etotal =153.360 grad(E)=0.300 E(BOND)=30.137 E(ANGL)=30.919 | | E(DIHE)=8.450 E(IMPR)=15.508 E(VDW )=68.113 E(ELEC)=168.785 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=6.221 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.01372 -0.02470 -0.01011 ang. mom. [amu A/ps] : 20144.26372 33802.85147 -99042.51840 kin. ener. [Kcal/mol] : 0.32205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11748.206 E(kin)=4319.534 temperature=242.086 | | Etotal =-16067.740 grad(E)=26.035 E(BOND)=1829.703 E(ANGL)=1401.047 | | E(DIHE)=2875.688 E(IMPR)=381.210 E(VDW )=1060.334 E(ELEC)=-23686.712 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=60.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12176.833 E(kin)=4542.551 temperature=254.585 | | Etotal =-16719.385 grad(E)=24.545 E(BOND)=1753.987 E(ANGL)=1229.981 | | E(DIHE)=2857.711 E(IMPR)=267.607 E(VDW )=1062.728 E(ELEC)=-23963.668 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=65.272 | | 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)=-11963.880 E(kin)=4517.042 temperature=253.155 | | Etotal =-16480.922 grad(E)=24.974 E(BOND)=1767.185 E(ANGL)=1295.744 | | E(DIHE)=2868.648 E(IMPR)=275.896 E(VDW )=1012.945 E(ELEC)=-23778.677 | | E(HARM)=0.000 E(CDIH)=11.728 E(NCS )=0.000 E(NOE )=65.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.666 E(kin)=35.794 temperature=2.006 | | Etotal =137.580 grad(E)=0.321 E(BOND)=36.125 E(ANGL)=33.742 | | E(DIHE)=5.791 E(IMPR)=23.017 E(VDW )=45.496 E(ELEC)=117.965 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12272.628 E(kin)=4473.152 temperature=250.695 | | Etotal =-16745.780 grad(E)=24.610 E(BOND)=1766.423 E(ANGL)=1244.492 | | E(DIHE)=2850.517 E(IMPR)=276.062 E(VDW )=1224.963 E(ELEC)=-24188.279 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=69.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12242.498 E(kin)=4470.939 temperature=250.571 | | Etotal =-16713.437 grad(E)=24.601 E(BOND)=1747.306 E(ANGL)=1247.268 | | E(DIHE)=2848.612 E(IMPR)=268.881 E(VDW )=1153.773 E(ELEC)=-24052.014 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=63.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.481 E(kin)=29.126 temperature=1.632 | | Etotal =34.343 grad(E)=0.176 E(BOND)=28.982 E(ANGL)=23.029 | | E(DIHE)=8.478 E(IMPR)=12.804 E(VDW )=74.532 E(ELEC)=102.161 | | E(HARM)=0.000 E(CDIH)=2.217 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12103.189 E(kin)=4493.991 temperature=251.863 | | Etotal =-16597.180 grad(E)=24.787 E(BOND)=1757.245 E(ANGL)=1271.506 | | E(DIHE)=2858.630 E(IMPR)=272.389 E(VDW )=1083.359 E(ELEC)=-23915.346 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=64.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.501 E(kin)=39.952 temperature=2.239 | | Etotal =153.524 grad(E)=0.319 E(BOND)=34.224 E(ANGL)=37.708 | | E(DIHE)=12.372 E(IMPR)=18.952 E(VDW )=93.652 E(ELEC)=175.655 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=5.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12358.382 E(kin)=4499.303 temperature=252.161 | | Etotal =-16857.684 grad(E)=24.246 E(BOND)=1695.052 E(ANGL)=1221.660 | | E(DIHE)=2864.063 E(IMPR)=249.313 E(VDW )=1106.995 E(ELEC)=-24072.419 | | E(HARM)=0.000 E(CDIH)=11.461 E(NCS )=0.000 E(NOE )=66.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12326.377 E(kin)=4471.501 temperature=250.603 | | Etotal =-16797.878 grad(E)=24.465 E(BOND)=1731.664 E(ANGL)=1236.855 | | E(DIHE)=2856.725 E(IMPR)=258.589 E(VDW )=1178.126 E(ELEC)=-24134.453 | | E(HARM)=0.000 E(CDIH)=10.188 E(NCS )=0.000 E(NOE )=64.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.147 E(kin)=31.881 temperature=1.787 | | Etotal =38.009 grad(E)=0.164 E(BOND)=38.341 E(ANGL)=19.912 | | E(DIHE)=6.200 E(IMPR)=8.638 E(VDW )=46.883 E(ELEC)=42.249 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.845 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12177.585 E(kin)=4486.494 temperature=251.443 | | Etotal =-16664.079 grad(E)=24.680 E(BOND)=1748.718 E(ANGL)=1259.956 | | E(DIHE)=2857.995 E(IMPR)=267.789 E(VDW )=1114.948 E(ELEC)=-23988.382 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=64.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.254 E(kin)=38.927 temperature=2.182 | | Etotal =158.574 grad(E)=0.316 E(BOND)=37.633 E(ANGL)=36.701 | | E(DIHE)=10.755 E(IMPR)=17.511 E(VDW )=92.604 E(ELEC)=178.419 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12414.760 E(kin)=4484.845 temperature=251.351 | | Etotal =-16899.605 grad(E)=24.347 E(BOND)=1725.652 E(ANGL)=1216.855 | | E(DIHE)=2865.313 E(IMPR)=265.029 E(VDW )=1088.228 E(ELEC)=-24135.009 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=63.303 | | 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)=-12377.522 E(kin)=4467.906 temperature=250.401 | | Etotal =-16845.428 grad(E)=24.401 E(BOND)=1730.579 E(ANGL)=1237.898 | | E(DIHE)=2854.605 E(IMPR)=265.461 E(VDW )=1122.588 E(ELEC)=-24132.683 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=67.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.117 E(kin)=23.879 temperature=1.338 | | Etotal =31.205 grad(E)=0.116 E(BOND)=26.369 E(ANGL)=20.488 | | E(DIHE)=5.404 E(IMPR)=8.321 E(VDW )=13.900 E(ELEC)=49.126 | | E(HARM)=0.000 E(CDIH)=2.214 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 200 steps ----------------------------- | E(kin)+E(total)=-12227.569 E(kin)=4481.847 temperature=251.183 | | Etotal =-16709.416 grad(E)=24.610 E(BOND)=1744.184 E(ANGL)=1254.441 | | E(DIHE)=2857.147 E(IMPR)=267.207 E(VDW )=1116.858 E(ELEC)=-24024.457 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=65.178 | | 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 200 steps ----------------------- | E(kin)+E(total)=174.965 E(kin)=36.658 temperature=2.054 | | Etotal =158.963 grad(E)=0.305 E(BOND)=36.024 E(ANGL)=34.733 | | E(DIHE)=9.808 E(IMPR)=15.758 E(VDW )=80.566 E(ELEC)=168.471 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=4.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.03255 0.01371 0.02999 ang. mom. [amu A/ps] : 347099.67097 77317.02470 25401.97754 kin. ener. [Kcal/mol] : 0.76799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12774.407 E(kin)=4025.779 temperature=225.622 | | Etotal =-16800.187 grad(E)=24.935 E(BOND)=1699.305 E(ANGL)=1259.550 | | E(DIHE)=2865.313 E(IMPR)=348.100 E(VDW )=1088.228 E(ELEC)=-24135.009 | | E(HARM)=0.000 E(CDIH)=11.024 E(NCS )=0.000 E(NOE )=63.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13214.270 E(kin)=4005.172 temperature=224.468 | | Etotal =-17219.442 grad(E)=24.120 E(BOND)=1670.193 E(ANGL)=1176.446 | | E(DIHE)=2871.155 E(IMPR)=252.418 E(VDW )=1163.876 E(ELEC)=-24433.240 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=70.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13034.669 E(kin)=4067.598 temperature=227.966 | | Etotal =-17102.267 grad(E)=24.186 E(BOND)=1674.407 E(ANGL)=1199.726 | | E(DIHE)=2866.747 E(IMPR)=266.290 E(VDW )=1086.756 E(ELEC)=-24275.212 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=68.637 | | 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 50 steps ----------------------- | E(kin)+E(total)=129.546 E(kin)=29.744 temperature=1.667 | | Etotal =112.626 grad(E)=0.212 E(BOND)=30.748 E(ANGL)=31.908 | | E(DIHE)=4.375 E(IMPR)=16.924 E(VDW )=37.460 E(ELEC)=84.835 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=3.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13363.376 E(kin)=4027.288 temperature=225.707 | | Etotal =-17390.665 grad(E)=23.799 E(BOND)=1637.816 E(ANGL)=1137.888 | | E(DIHE)=2863.729 E(IMPR)=269.986 E(VDW )=1254.999 E(ELEC)=-24632.260 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=68.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13297.898 E(kin)=4033.730 temperature=226.068 | | Etotal =-17331.628 grad(E)=23.797 E(BOND)=1648.528 E(ANGL)=1157.504 | | E(DIHE)=2863.489 E(IMPR)=255.124 E(VDW )=1227.417 E(ELEC)=-24557.655 | | E(HARM)=0.000 E(CDIH)=9.600 E(NCS )=0.000 E(NOE )=64.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.611 E(kin)=20.674 temperature=1.159 | | Etotal =45.184 grad(E)=0.191 E(BOND)=34.497 E(ANGL)=20.838 | | E(DIHE)=5.528 E(IMPR)=8.878 E(VDW )=40.879 E(ELEC)=62.029 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=4.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13166.284 E(kin)=4050.664 temperature=227.017 | | Etotal =-17216.948 grad(E)=23.992 E(BOND)=1661.467 E(ANGL)=1178.615 | | E(DIHE)=2865.118 E(IMPR)=260.707 E(VDW )=1157.086 E(ELEC)=-24416.433 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=66.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.427 E(kin)=30.706 temperature=1.721 | | Etotal =143.229 grad(E)=0.280 E(BOND)=35.145 E(ANGL)=34.232 | | E(DIHE)=5.244 E(IMPR)=14.621 E(VDW )=80.520 E(ELEC)=159.580 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=4.720 | | 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 792343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13453.247 E(kin)=4020.233 temperature=225.312 | | Etotal =-17473.480 grad(E)=23.683 E(BOND)=1646.949 E(ANGL)=1150.187 | | E(DIHE)=2867.536 E(IMPR)=234.532 E(VDW )=1278.278 E(ELEC)=-24716.856 | | E(HARM)=0.000 E(CDIH)=7.662 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)=-13416.094 E(kin)=4025.413 temperature=225.602 | | Etotal =-17441.507 grad(E)=23.655 E(BOND)=1639.510 E(ANGL)=1126.625 | | E(DIHE)=2861.294 E(IMPR)=257.132 E(VDW )=1238.026 E(ELEC)=-24635.773 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=63.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.618 E(kin)=17.656 temperature=0.989 | | Etotal =29.645 grad(E)=0.154 E(BOND)=32.836 E(ANGL)=22.822 | | E(DIHE)=5.506 E(IMPR)=11.705 E(VDW )=15.534 E(ELEC)=31.092 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13249.554 E(kin)=4042.247 temperature=226.545 | | Etotal =-17291.801 grad(E)=23.879 E(BOND)=1654.148 E(ANGL)=1161.285 | | E(DIHE)=2863.843 E(IMPR)=259.515 E(VDW )=1184.066 E(ELEC)=-24489.546 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=65.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.633 E(kin)=29.566 temperature=1.657 | | Etotal =158.667 grad(E)=0.292 E(BOND)=35.917 E(ANGL)=39.440 | | E(DIHE)=5.629 E(IMPR)=13.821 E(VDW )=76.542 E(ELEC)=167.304 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=5.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13418.670 E(kin)=4020.177 temperature=225.309 | | Etotal =-17438.847 grad(E)=23.593 E(BOND)=1681.954 E(ANGL)=1129.312 | | E(DIHE)=2878.263 E(IMPR)=240.867 E(VDW )=1289.744 E(ELEC)=-24733.933 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=66.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13420.046 E(kin)=4010.458 temperature=224.764 | | Etotal =-17430.504 grad(E)=23.634 E(BOND)=1648.593 E(ANGL)=1143.618 | | E(DIHE)=2863.667 E(IMPR)=242.874 E(VDW )=1297.821 E(ELEC)=-24701.278 | | E(HARM)=0.000 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=64.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.367 E(kin)=21.841 temperature=1.224 | | Etotal =23.318 grad(E)=0.154 E(BOND)=28.550 E(ANGL)=19.342 | | E(DIHE)=4.794 E(IMPR)=7.454 E(VDW )=13.774 E(ELEC)=27.712 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13292.177 E(kin)=4034.300 temperature=226.100 | | Etotal =-17326.476 grad(E)=23.818 E(BOND)=1652.759 E(ANGL)=1156.868 | | E(DIHE)=2863.799 E(IMPR)=255.355 E(VDW )=1212.505 E(ELEC)=-24542.479 | | E(HARM)=0.000 E(CDIH)=9.551 E(NCS )=0.000 E(NOE )=65.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.633 E(kin)=31.054 temperature=1.740 | | Etotal =150.415 grad(E)=0.285 E(BOND)=34.308 E(ANGL)=36.314 | | E(DIHE)=5.433 E(IMPR)=14.460 E(VDW )=82.871 E(ELEC)=172.019 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.03149 0.00689 0.00445 ang. mom. [amu A/ps] : -26640.17876-123442.94671 -46688.83640 kin. ener. [Kcal/mol] : 0.37868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13845.037 E(kin)=3560.787 temperature=199.562 | | Etotal =-17405.824 grad(E)=23.720 E(BOND)=1658.807 E(ANGL)=1167.735 | | E(DIHE)=2878.263 E(IMPR)=258.614 E(VDW )=1289.744 E(ELEC)=-24733.933 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=66.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14338.340 E(kin)=3638.172 temperature=203.899 | | Etotal =-17976.512 grad(E)=22.525 E(BOND)=1589.626 E(ANGL)=1019.546 | | E(DIHE)=2856.322 E(IMPR)=219.546 E(VDW )=1259.178 E(ELEC)=-24992.375 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=60.781 | | 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)=-14115.018 E(kin)=3630.661 temperature=203.478 | | Etotal =-17745.679 grad(E)=22.897 E(BOND)=1579.691 E(ANGL)=1067.486 | | E(DIHE)=2857.635 E(IMPR)=233.025 E(VDW )=1273.060 E(ELEC)=-24829.663 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=61.232 | | 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)=142.672 E(kin)=22.264 temperature=1.248 | | Etotal =134.222 grad(E)=0.292 E(BOND)=27.119 E(ANGL)=34.790 | | E(DIHE)=5.192 E(IMPR)=9.696 E(VDW )=17.589 E(ELEC)=88.994 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14431.785 E(kin)=3602.322 temperature=201.890 | | Etotal =-18034.107 grad(E)=22.318 E(BOND)=1571.408 E(ANGL)=1021.817 | | E(DIHE)=2857.768 E(IMPR)=214.652 E(VDW )=1349.154 E(ELEC)=-25116.967 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=57.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.638 E(kin)=3578.651 temperature=200.563 | | Etotal =-17969.289 grad(E)=22.470 E(BOND)=1555.578 E(ANGL)=1023.835 | | E(DIHE)=2862.473 E(IMPR)=228.500 E(VDW )=1299.530 E(ELEC)=-25012.095 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=63.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.008 E(kin)=19.798 temperature=1.110 | | Etotal =25.955 grad(E)=0.147 E(BOND)=25.544 E(ANGL)=15.745 | | E(DIHE)=4.035 E(IMPR)=6.874 E(VDW )=24.100 E(ELEC)=50.316 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=4.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14252.828 E(kin)=3604.656 temperature=202.021 | | Etotal =-17857.484 grad(E)=22.684 E(BOND)=1567.635 E(ANGL)=1045.660 | | E(DIHE)=2860.054 E(IMPR)=230.762 E(VDW )=1286.295 E(ELEC)=-24920.879 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=62.164 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.165 E(kin)=33.468 temperature=1.876 | | Etotal =147.800 grad(E)=0.314 E(BOND)=28.971 E(ANGL)=34.720 | | E(DIHE)=5.241 E(IMPR)=8.703 E(VDW )=24.905 E(ELEC)=116.388 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=4.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14477.301 E(kin)=3567.368 temperature=199.931 | | Etotal =-18044.669 grad(E)=22.502 E(BOND)=1563.022 E(ANGL)=1032.064 | | E(DIHE)=2837.811 E(IMPR)=232.500 E(VDW )=1293.947 E(ELEC)=-25080.841 | | E(HARM)=0.000 E(CDIH)=11.565 E(NCS )=0.000 E(NOE )=65.262 | | 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)=-14476.160 E(kin)=3573.723 temperature=200.287 | | Etotal =-18049.883 grad(E)=22.354 E(BOND)=1542.650 E(ANGL)=1028.962 | | E(DIHE)=2852.007 E(IMPR)=220.727 E(VDW )=1335.275 E(ELEC)=-25101.079 | | E(HARM)=0.000 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=62.498 | | 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)=13.125 E(kin)=16.088 temperature=0.902 | | Etotal =14.019 grad(E)=0.122 E(BOND)=30.812 E(ANGL)=15.036 | | E(DIHE)=4.143 E(IMPR)=7.614 E(VDW )=21.546 E(ELEC)=29.448 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=3.818 | | 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)=-14327.272 E(kin)=3594.345 temperature=201.443 | | Etotal =-17921.617 grad(E)=22.574 E(BOND)=1559.307 E(ANGL)=1040.094 | | E(DIHE)=2857.371 E(IMPR)=227.417 E(VDW )=1302.622 E(ELEC)=-24980.946 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=62.275 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.137 E(kin)=32.336 temperature=1.812 | | Etotal =151.178 grad(E)=0.308 E(BOND)=31.855 E(ANGL)=30.675 | | E(DIHE)=6.199 E(IMPR)=9.602 E(VDW )=33.187 E(ELEC)=128.592 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=4.637 | | 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 799943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14510.274 E(kin)=3574.828 temperature=200.349 | | Etotal =-18085.102 grad(E)=22.438 E(BOND)=1596.788 E(ANGL)=1008.627 | | E(DIHE)=2859.221 E(IMPR)=233.906 E(VDW )=1337.290 E(ELEC)=-25193.215 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=62.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14511.274 E(kin)=3572.724 temperature=200.231 | | Etotal =-18083.999 grad(E)=22.340 E(BOND)=1544.745 E(ANGL)=1019.593 | | E(DIHE)=2846.577 E(IMPR)=226.860 E(VDW )=1297.004 E(ELEC)=-25096.929 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=67.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.651 E(kin)=18.061 temperature=1.012 | | Etotal =17.992 grad(E)=0.122 E(BOND)=23.705 E(ANGL)=15.133 | | E(DIHE)=8.432 E(IMPR)=9.582 E(VDW )=17.600 E(ELEC)=37.319 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14373.273 E(kin)=3588.940 temperature=201.140 | | Etotal =-17962.213 grad(E)=22.515 E(BOND)=1555.666 E(ANGL)=1034.969 | | E(DIHE)=2854.673 E(IMPR)=227.278 E(VDW )=1301.217 E(ELEC)=-25009.941 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=63.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.463 E(kin)=30.878 temperature=1.731 | | Etotal =148.883 grad(E)=0.292 E(BOND)=30.680 E(ANGL)=29.014 | | E(DIHE)=8.273 E(IMPR)=9.600 E(VDW )=30.156 E(ELEC)=123.581 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=5.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.01533 0.03127 -0.01402 ang. mom. [amu A/ps] : -12675.03713 -84242.47289-138735.25646 kin. ener. [Kcal/mol] : 0.50414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14869.573 E(kin)=3191.832 temperature=178.884 | | Etotal =-18061.405 grad(E)=22.513 E(BOND)=1575.373 E(ANGL)=1043.655 | | E(DIHE)=2859.221 E(IMPR)=243.990 E(VDW )=1337.290 E(ELEC)=-25193.215 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=62.372 | | 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 801480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15417.063 E(kin)=3125.225 temperature=175.151 | | Etotal =-18542.287 grad(E)=21.384 E(BOND)=1466.767 E(ANGL)=922.485 | | E(DIHE)=2843.332 E(IMPR)=213.338 E(VDW )=1324.395 E(ELEC)=-25391.449 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=70.057 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15229.505 E(kin)=3188.213 temperature=178.682 | | Etotal =-18417.718 grad(E)=21.459 E(BOND)=1475.150 E(ANGL)=954.487 | | E(DIHE)=2842.388 E(IMPR)=217.818 E(VDW )=1309.459 E(ELEC)=-25290.390 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=64.347 | | 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)=159.265 E(kin)=42.011 temperature=2.354 | | Etotal =125.123 grad(E)=0.331 E(BOND)=37.423 E(ANGL)=32.399 | | E(DIHE)=6.816 E(IMPR)=13.009 E(VDW )=26.601 E(ELEC)=86.630 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15584.230 E(kin)=3132.577 temperature=175.563 | | Etotal =-18716.807 grad(E)=20.895 E(BOND)=1425.845 E(ANGL)=896.089 | | E(DIHE)=2848.685 E(IMPR)=202.207 E(VDW )=1469.722 E(ELEC)=-25623.524 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=56.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15504.097 E(kin)=3142.844 temperature=176.139 | | Etotal =-18646.941 grad(E)=20.979 E(BOND)=1443.016 E(ANGL)=925.369 | | E(DIHE)=2843.793 E(IMPR)=206.681 E(VDW )=1433.585 E(ELEC)=-25570.444 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=63.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.728 E(kin)=19.664 temperature=1.102 | | Etotal =55.466 grad(E)=0.199 E(BOND)=25.394 E(ANGL)=14.776 | | E(DIHE)=3.001 E(IMPR)=7.585 E(VDW )=49.481 E(ELEC)=91.329 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15366.801 E(kin)=3165.528 temperature=177.410 | | Etotal =-18532.330 grad(E)=21.219 E(BOND)=1459.083 E(ANGL)=939.928 | | E(DIHE)=2843.091 E(IMPR)=212.249 E(VDW )=1371.522 E(ELEC)=-25430.417 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=63.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.447 E(kin)=39.880 temperature=2.235 | | Etotal =150.006 grad(E)=0.364 E(BOND)=35.789 E(ANGL)=29.085 | | E(DIHE)=5.313 E(IMPR)=12.017 E(VDW )=73.687 E(ELEC)=165.923 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15579.249 E(kin)=3160.032 temperature=177.102 | | Etotal =-18739.281 grad(E)=20.679 E(BOND)=1455.303 E(ANGL)=875.711 | | E(DIHE)=2855.653 E(IMPR)=196.806 E(VDW )=1404.294 E(ELEC)=-25599.029 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=62.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15592.063 E(kin)=3122.222 temperature=174.983 | | Etotal =-18714.285 grad(E)=20.837 E(BOND)=1440.686 E(ANGL)=917.676 | | E(DIHE)=2851.326 E(IMPR)=200.003 E(VDW )=1407.227 E(ELEC)=-25601.322 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=60.809 | | 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)=10.722 E(kin)=16.468 temperature=0.923 | | Etotal =19.039 grad(E)=0.153 E(BOND)=26.753 E(ANGL)=17.876 | | E(DIHE)=4.792 E(IMPR)=6.734 E(VDW )=23.612 E(ELEC)=33.367 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=3.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15441.889 E(kin)=3151.093 temperature=176.601 | | Etotal =-18592.981 grad(E)=21.092 E(BOND)=1452.950 E(ANGL)=932.511 | | E(DIHE)=2845.836 E(IMPR)=208.167 E(VDW )=1383.424 E(ELEC)=-25487.386 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=62.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.382 E(kin)=39.591 temperature=2.219 | | Etotal =149.932 grad(E)=0.358 E(BOND)=34.171 E(ANGL)=27.938 | | E(DIHE)=6.445 E(IMPR)=12.029 E(VDW )=63.945 E(ELEC)=158.794 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15550.654 E(kin)=3128.284 temperature=175.323 | | Etotal =-18678.939 grad(E)=20.923 E(BOND)=1455.265 E(ANGL)=950.992 | | E(DIHE)=2858.897 E(IMPR)=200.534 E(VDW )=1418.435 E(ELEC)=-25631.048 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=59.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15570.694 E(kin)=3118.474 temperature=174.773 | | Etotal =-18689.168 grad(E)=20.852 E(BOND)=1442.529 E(ANGL)=923.155 | | E(DIHE)=2859.192 E(IMPR)=205.996 E(VDW )=1421.860 E(ELEC)=-25610.871 | | E(HARM)=0.000 E(CDIH)=8.859 E(NCS )=0.000 E(NOE )=60.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.514 E(kin)=15.056 temperature=0.844 | | Etotal =17.712 grad(E)=0.153 E(BOND)=19.119 E(ANGL)=17.761 | | E(DIHE)=4.820 E(IMPR)=6.115 E(VDW )=17.222 E(ELEC)=25.060 | | E(HARM)=0.000 E(CDIH)=2.215 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)=-15474.090 E(kin)=3142.938 temperature=176.144 | | Etotal =-18617.028 grad(E)=21.032 E(BOND)=1450.345 E(ANGL)=930.172 | | E(DIHE)=2849.175 E(IMPR)=207.625 E(VDW )=1393.033 E(ELEC)=-25518.257 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=62.223 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.573 E(kin)=37.838 temperature=2.121 | | Etotal =136.648 grad(E)=0.336 E(BOND)=31.424 E(ANGL)=26.089 | | E(DIHE)=8.391 E(IMPR)=10.898 E(VDW )=58.463 E(ELEC)=148.080 | | E(HARM)=0.000 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=4.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.01632 0.03247 -0.00112 ang. mom. [amu A/ps] : 119846.32686 138661.74701 -3742.70839 kin. ener. [Kcal/mol] : 0.47285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15997.990 E(kin)=2647.958 temperature=148.403 | | Etotal =-18645.948 grad(E)=21.080 E(BOND)=1444.625 E(ANGL)=984.068 | | E(DIHE)=2858.897 E(IMPR)=211.089 E(VDW )=1418.435 E(ELEC)=-25631.048 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=59.478 | | 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 807334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16475.867 E(kin)=2712.213 temperature=152.004 | | Etotal =-19188.080 grad(E)=19.510 E(BOND)=1385.183 E(ANGL)=846.470 | | E(DIHE)=2848.073 E(IMPR)=182.817 E(VDW )=1528.913 E(ELEC)=-26045.033 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=56.944 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16268.151 E(kin)=2735.501 temperature=153.310 | | Etotal =-19003.652 grad(E)=19.991 E(BOND)=1375.723 E(ANGL)=860.091 | | E(DIHE)=2850.824 E(IMPR)=194.519 E(VDW )=1445.974 E(ELEC)=-25800.416 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=60.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.963 E(kin)=23.813 temperature=1.335 | | Etotal =130.480 grad(E)=0.308 E(BOND)=22.757 E(ANGL)=30.737 | | E(DIHE)=4.244 E(IMPR)=8.396 E(VDW )=37.256 E(ELEC)=125.298 | | E(HARM)=0.000 E(CDIH)=2.155 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 807537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16595.479 E(kin)=2681.848 temperature=150.303 | | Etotal =-19277.327 grad(E)=19.441 E(BOND)=1361.279 E(ANGL)=810.227 | | E(DIHE)=2845.142 E(IMPR)=167.763 E(VDW )=1565.051 E(ELEC)=-26097.339 | | E(HARM)=0.000 E(CDIH)=9.252 E(NCS )=0.000 E(NOE )=61.296 | | 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)=-16533.869 E(kin)=2690.507 temperature=150.788 | | Etotal =-19224.376 grad(E)=19.514 E(BOND)=1357.260 E(ANGL)=832.388 | | E(DIHE)=2845.313 E(IMPR)=183.836 E(VDW )=1559.707 E(ELEC)=-26070.915 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=61.362 | | 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)=33.838 E(kin)=15.648 temperature=0.877 | | Etotal =38.438 grad(E)=0.142 E(BOND)=18.915 E(ANGL)=10.168 | | E(DIHE)=4.890 E(IMPR)=7.204 E(VDW )=10.063 E(ELEC)=28.091 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=6.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16401.010 E(kin)=2713.004 temperature=152.049 | | Etotal =-19114.014 grad(E)=19.752 E(BOND)=1366.492 E(ANGL)=846.240 | | E(DIHE)=2848.069 E(IMPR)=189.177 E(VDW )=1502.841 E(ELEC)=-25935.665 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=61.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.076 E(kin)=30.201 temperature=1.693 | | Etotal =146.393 grad(E)=0.338 E(BOND)=22.870 E(ANGL)=26.757 | | E(DIHE)=5.344 E(IMPR)=9.472 E(VDW )=63.075 E(ELEC)=162.901 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16593.518 E(kin)=2679.413 temperature=150.166 | | Etotal =-19272.931 grad(E)=19.484 E(BOND)=1355.565 E(ANGL)=794.055 | | E(DIHE)=2842.889 E(IMPR)=170.997 E(VDW )=1529.054 E(ELEC)=-26037.468 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=61.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16593.818 E(kin)=2676.277 temperature=149.990 | | Etotal =-19270.095 grad(E)=19.416 E(BOND)=1350.261 E(ANGL)=822.426 | | E(DIHE)=2844.495 E(IMPR)=177.087 E(VDW )=1535.668 E(ELEC)=-26072.012 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=63.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.167 E(kin)=14.014 temperature=0.785 | | Etotal =13.958 grad(E)=0.126 E(BOND)=23.799 E(ANGL)=15.231 | | E(DIHE)=2.730 E(IMPR)=5.877 E(VDW )=28.341 E(ELEC)=35.380 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=4.160 | | 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)=-16465.279 E(kin)=2700.762 temperature=151.363 | | Etotal =-19166.041 grad(E)=19.640 E(BOND)=1361.081 E(ANGL)=838.302 | | E(DIHE)=2846.877 E(IMPR)=185.147 E(VDW )=1513.783 E(ELEC)=-25981.114 | | E(HARM)=0.000 E(CDIH)=7.977 E(NCS )=0.000 E(NOE )=61.905 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.311 E(kin)=31.197 temperature=1.748 | | Etotal =140.591 grad(E)=0.327 E(BOND)=24.414 E(ANGL)=26.089 | | E(DIHE)=4.936 E(IMPR)=10.189 E(VDW )=56.209 E(ELEC)=149.130 | | E(HARM)=0.000 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16569.903 E(kin)=2672.957 temperature=149.804 | | Etotal =-19242.860 grad(E)=19.526 E(BOND)=1371.354 E(ANGL)=808.100 | | E(DIHE)=2852.513 E(IMPR)=199.273 E(VDW )=1527.028 E(ELEC)=-26071.856 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=61.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16574.894 E(kin)=2673.318 temperature=149.825 | | Etotal =-19248.212 grad(E)=19.460 E(BOND)=1354.653 E(ANGL)=814.367 | | E(DIHE)=2845.154 E(IMPR)=183.362 E(VDW )=1517.123 E(ELEC)=-26030.339 | | E(HARM)=0.000 E(CDIH)=8.790 E(NCS )=0.000 E(NOE )=58.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.899 E(kin)=15.086 temperature=0.846 | | Etotal =18.392 grad(E)=0.151 E(BOND)=26.636 E(ANGL)=14.396 | | E(DIHE)=5.052 E(IMPR)=9.972 E(VDW )=14.826 E(ELEC)=27.880 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16492.683 E(kin)=2693.901 temperature=150.978 | | Etotal =-19186.584 grad(E)=19.595 E(BOND)=1359.474 E(ANGL)=832.318 | | E(DIHE)=2846.447 E(IMPR)=184.701 E(VDW )=1514.618 E(ELEC)=-25993.420 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=61.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.987 E(kin)=30.464 temperature=1.707 | | Etotal =127.181 grad(E)=0.303 E(BOND)=25.143 E(ANGL)=25.878 | | E(DIHE)=5.021 E(IMPR)=10.164 E(VDW )=49.261 E(ELEC)=131.637 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=4.776 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.01229 0.04602 -0.01438 ang. mom. [amu A/ps] : 134849.68831 -63148.08957 91059.14137 kin. ener. [Kcal/mol] : 0.88547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16992.092 E(kin)=2215.310 temperature=124.156 | | Etotal =-19207.403 grad(E)=19.732 E(BOND)=1371.354 E(ANGL)=836.710 | | E(DIHE)=2852.513 E(IMPR)=206.120 E(VDW )=1527.028 E(ELEC)=-26071.856 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=61.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17485.904 E(kin)=2280.553 temperature=127.812 | | Etotal =-19766.457 grad(E)=17.721 E(BOND)=1264.621 E(ANGL)=702.810 | | E(DIHE)=2845.685 E(IMPR)=163.040 E(VDW )=1504.618 E(ELEC)=-26320.954 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=64.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17294.516 E(kin)=2290.980 temperature=128.397 | | Etotal =-19585.496 grad(E)=18.445 E(BOND)=1270.065 E(ANGL)=748.599 | | E(DIHE)=2848.783 E(IMPR)=174.272 E(VDW )=1489.348 E(ELEC)=-26188.912 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=62.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.567 E(kin)=31.961 temperature=1.791 | | Etotal =127.803 grad(E)=0.343 E(BOND)=30.745 E(ANGL)=27.993 | | E(DIHE)=7.225 E(IMPR)=10.092 E(VDW )=13.224 E(ELEC)=80.524 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=2.350 | | 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 810702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17547.484 E(kin)=2239.655 temperature=125.520 | | Etotal =-19787.139 grad(E)=17.953 E(BOND)=1270.133 E(ANGL)=718.329 | | E(DIHE)=2836.700 E(IMPR)=174.486 E(VDW )=1629.252 E(ELEC)=-26477.450 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=54.057 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17526.130 E(kin)=2237.298 temperature=125.388 | | Etotal =-19763.429 grad(E)=17.996 E(BOND)=1242.458 E(ANGL)=727.064 | | E(DIHE)=2840.848 E(IMPR)=167.511 E(VDW )=1588.492 E(ELEC)=-26399.932 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=60.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.686 E(kin)=15.449 temperature=0.866 | | Etotal =21.757 grad(E)=0.165 E(BOND)=26.701 E(ANGL)=13.094 | | E(DIHE)=3.705 E(IMPR)=7.043 E(VDW )=46.832 E(ELEC)=58.291 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=4.287 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17410.323 E(kin)=2264.139 temperature=126.892 | | Etotal =-19674.462 grad(E)=18.220 E(BOND)=1256.261 E(ANGL)=737.832 | | E(DIHE)=2844.815 E(IMPR)=170.892 E(VDW )=1538.920 E(ELEC)=-26294.422 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=61.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.864 E(kin)=36.749 temperature=2.060 | | Etotal =127.744 grad(E)=0.350 E(BOND)=31.932 E(ANGL)=24.361 | | E(DIHE)=6.979 E(IMPR)=9.335 E(VDW )=60.344 E(ELEC)=126.780 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=3.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17581.736 E(kin)=2232.274 temperature=125.106 | | Etotal =-19814.010 grad(E)=17.681 E(BOND)=1264.008 E(ANGL)=715.998 | | E(DIHE)=2845.969 E(IMPR)=161.401 E(VDW )=1660.633 E(ELEC)=-26528.247 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=58.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17574.865 E(kin)=2234.204 temperature=125.215 | | Etotal =-19809.069 grad(E)=17.883 E(BOND)=1244.209 E(ANGL)=722.120 | | E(DIHE)=2845.352 E(IMPR)=164.446 E(VDW )=1643.776 E(ELEC)=-26499.099 | | E(HARM)=0.000 E(CDIH)=7.637 E(NCS )=0.000 E(NOE )=62.490 | | 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)=7.361 E(kin)=14.903 temperature=0.835 | | Etotal =12.838 grad(E)=0.148 E(BOND)=21.775 E(ANGL)=13.403 | | E(DIHE)=5.046 E(IMPR)=4.554 E(VDW )=17.236 E(ELEC)=29.683 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=5.635 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17465.170 E(kin)=2254.161 temperature=126.333 | | Etotal =-19719.331 grad(E)=18.108 E(BOND)=1252.244 E(ANGL)=732.594 | | E(DIHE)=2844.994 E(IMPR)=168.743 E(VDW )=1573.872 E(ELEC)=-26362.648 | | E(HARM)=0.000 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=62.066 | | 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)=150.494 E(kin)=34.256 temperature=1.920 | | Etotal =122.312 grad(E)=0.338 E(BOND)=29.497 E(ANGL)=22.592 | | E(DIHE)=6.405 E(IMPR)=8.617 E(VDW )=70.498 E(ELEC)=142.544 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17586.169 E(kin)=2233.979 temperature=125.202 | | Etotal =-19820.148 grad(E)=18.004 E(BOND)=1269.016 E(ANGL)=730.464 | | E(DIHE)=2852.712 E(IMPR)=152.017 E(VDW )=1645.145 E(ELEC)=-26536.811 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=58.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17561.415 E(kin)=2231.545 temperature=125.066 | | Etotal =-19792.959 grad(E)=17.894 E(BOND)=1242.032 E(ANGL)=721.236 | | E(DIHE)=2845.191 E(IMPR)=165.715 E(VDW )=1643.033 E(ELEC)=-26480.652 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=62.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.179 E(kin)=18.164 temperature=1.018 | | Etotal =21.717 grad(E)=0.199 E(BOND)=27.578 E(ANGL)=16.353 | | E(DIHE)=3.124 E(IMPR)=7.682 E(VDW )=9.495 E(ELEC)=30.084 | | E(HARM)=0.000 E(CDIH)=1.198 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17489.231 E(kin)=2248.507 temperature=126.016 | | Etotal =-19737.738 grad(E)=18.054 E(BOND)=1249.691 E(ANGL)=729.755 | | E(DIHE)=2845.043 E(IMPR)=167.986 E(VDW )=1591.162 E(ELEC)=-26392.149 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=62.207 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.947 E(kin)=32.535 temperature=1.823 | | Etotal =111.151 grad(E)=0.323 E(BOND)=29.364 E(ANGL)=21.768 | | E(DIHE)=5.763 E(IMPR)=8.494 E(VDW )=68.168 E(ELEC)=134.448 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.482 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.01614 -0.01896 0.00403 ang. mom. [amu A/ps] :-194297.90323 -94656.60973 -49360.83306 kin. ener. [Kcal/mol] : 0.22764 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18018.029 E(kin)=1778.388 temperature=99.669 | | Etotal =-19796.418 grad(E)=18.118 E(BOND)=1269.016 E(ANGL)=754.194 | | E(DIHE)=2852.712 E(IMPR)=152.017 E(VDW )=1645.145 E(ELEC)=-26536.811 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=58.153 | | 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 817131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18486.788 E(kin)=1796.594 temperature=100.689 | | Etotal =-20283.382 grad(E)=16.321 E(BOND)=1172.603 E(ANGL)=616.713 | | E(DIHE)=2852.398 E(IMPR)=150.077 E(VDW )=1672.698 E(ELEC)=-26818.392 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=61.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18300.023 E(kin)=1841.492 temperature=103.205 | | Etotal =-20141.515 grad(E)=16.598 E(BOND)=1166.633 E(ANGL)=651.709 | | E(DIHE)=2845.944 E(IMPR)=148.126 E(VDW )=1633.239 E(ELEC)=-26659.213 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=63.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.120 E(kin)=28.359 temperature=1.589 | | Etotal =119.045 grad(E)=0.437 E(BOND)=19.020 E(ANGL)=29.515 | | E(DIHE)=5.231 E(IMPR)=5.326 E(VDW )=23.648 E(ELEC)=99.151 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18573.004 E(kin)=1792.658 temperature=100.468 | | Etotal =-20365.662 grad(E)=15.985 E(BOND)=1158.474 E(ANGL)=608.839 | | E(DIHE)=2835.059 E(IMPR)=147.832 E(VDW )=1693.436 E(ELEC)=-26875.162 | | E(HARM)=0.000 E(CDIH)=7.671 E(NCS )=0.000 E(NOE )=58.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18535.376 E(kin)=1794.317 temperature=100.561 | | Etotal =-20329.692 grad(E)=16.095 E(BOND)=1146.596 E(ANGL)=622.611 | | E(DIHE)=2844.512 E(IMPR)=142.979 E(VDW )=1670.766 E(ELEC)=-26823.902 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=59.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.344 E(kin)=13.840 temperature=0.776 | | Etotal =22.105 grad(E)=0.201 E(BOND)=16.951 E(ANGL)=11.911 | | E(DIHE)=5.579 E(IMPR)=4.144 E(VDW )=10.719 E(ELEC)=28.931 | | E(HARM)=0.000 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=4.649 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18417.699 E(kin)=1817.904 temperature=101.883 | | Etotal =-20235.603 grad(E)=16.347 E(BOND)=1156.614 E(ANGL)=637.160 | | E(DIHE)=2845.228 E(IMPR)=145.552 E(VDW )=1652.003 E(ELEC)=-26741.558 | | E(HARM)=0.000 E(CDIH)=7.803 E(NCS )=0.000 E(NOE )=61.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.536 E(kin)=32.469 temperature=1.820 | | Etotal =127.212 grad(E)=0.423 E(BOND)=20.614 E(ANGL)=26.799 | | E(DIHE)=5.455 E(IMPR)=5.422 E(VDW )=26.251 E(ELEC)=110.066 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18550.564 E(kin)=1789.308 temperature=100.281 | | Etotal =-20339.872 grad(E)=16.151 E(BOND)=1157.462 E(ANGL)=609.128 | | E(DIHE)=2835.562 E(IMPR)=144.024 E(VDW )=1679.243 E(ELEC)=-26836.813 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=64.975 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18566.214 E(kin)=1781.739 temperature=99.857 | | Etotal =-20347.954 grad(E)=16.034 E(BOND)=1142.237 E(ANGL)=617.413 | | E(DIHE)=2835.896 E(IMPR)=142.557 E(VDW )=1728.819 E(ELEC)=-26884.731 | | E(HARM)=0.000 E(CDIH)=7.588 E(NCS )=0.000 E(NOE )=62.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.207 E(kin)=10.670 temperature=0.598 | | Etotal =14.669 grad(E)=0.130 E(BOND)=15.487 E(ANGL)=8.563 | | E(DIHE)=2.263 E(IMPR)=5.934 E(VDW )=25.623 E(ELEC)=30.987 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=3.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18467.204 E(kin)=1805.849 temperature=101.208 | | Etotal =-20273.054 grad(E)=16.242 E(BOND)=1151.822 E(ANGL)=630.578 | | E(DIHE)=2842.117 E(IMPR)=144.554 E(VDW )=1677.608 E(ELEC)=-26789.282 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=61.818 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.707 E(kin)=32.116 temperature=1.800 | | Etotal =116.899 grad(E)=0.383 E(BOND)=20.228 E(ANGL)=24.287 | | E(DIHE)=6.395 E(IMPR)=5.773 E(VDW )=44.604 E(ELEC)=113.805 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18519.700 E(kin)=1774.496 temperature=99.451 | | Etotal =-20294.196 grad(E)=16.103 E(BOND)=1161.611 E(ANGL)=622.144 | | E(DIHE)=2841.437 E(IMPR)=149.969 E(VDW )=1723.758 E(ELEC)=-26857.825 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=57.129 | | 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)=-18542.859 E(kin)=1779.817 temperature=99.749 | | Etotal =-20322.676 grad(E)=16.091 E(BOND)=1144.399 E(ANGL)=622.258 | | E(DIHE)=2843.670 E(IMPR)=140.954 E(VDW )=1693.113 E(ELEC)=-26835.838 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=60.482 | | 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)=7.810 E(kin)=8.862 temperature=0.497 | | Etotal =14.134 grad(E)=0.123 E(BOND)=17.311 E(ANGL)=10.617 | | E(DIHE)=4.957 E(IMPR)=5.016 E(VDW )=20.411 E(ELEC)=27.858 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18486.118 E(kin)=1799.341 temperature=100.843 | | Etotal =-20285.459 grad(E)=16.205 E(BOND)=1149.966 E(ANGL)=628.498 | | E(DIHE)=2842.505 E(IMPR)=143.654 E(VDW )=1681.485 E(ELEC)=-26800.921 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=61.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.753 E(kin)=30.336 temperature=1.700 | | Etotal =103.734 grad(E)=0.344 E(BOND)=19.802 E(ANGL)=21.990 | | E(DIHE)=6.105 E(IMPR)=5.807 E(VDW )=40.514 E(ELEC)=101.559 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=4.303 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.00256 0.00617 0.00448 ang. mom. [amu A/ps] : -50002.47767 -48926.55799 6281.12717 kin. ener. [Kcal/mol] : 0.02315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18957.871 E(kin)=1336.325 temperature=74.894 | | Etotal =-20294.196 grad(E)=16.103 E(BOND)=1161.611 E(ANGL)=622.144 | | E(DIHE)=2841.437 E(IMPR)=149.969 E(VDW )=1723.758 E(ELEC)=-26857.825 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=57.129 | | 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 819835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19434.496 E(kin)=1356.484 temperature=76.023 | | Etotal =-20790.980 grad(E)=13.952 E(BOND)=1041.829 E(ANGL)=539.633 | | E(DIHE)=2832.859 E(IMPR)=121.448 E(VDW )=1681.217 E(ELEC)=-27077.193 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=61.121 | | 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)=-19260.759 E(kin)=1396.275 temperature=78.253 | | Etotal =-20657.034 grad(E)=14.373 E(BOND)=1052.986 E(ANGL)=548.989 | | E(DIHE)=2838.806 E(IMPR)=125.655 E(VDW )=1682.570 E(ELEC)=-26973.787 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=60.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.740 E(kin)=35.547 temperature=1.992 | | Etotal =118.048 grad(E)=0.445 E(BOND)=25.354 E(ANGL)=19.672 | | E(DIHE)=3.890 E(IMPR)=5.062 E(VDW )=14.230 E(ELEC)=71.056 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=2.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 819797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19522.651 E(kin)=1345.048 temperature=75.382 | | Etotal =-20867.699 grad(E)=13.789 E(BOND)=1043.131 E(ANGL)=527.739 | | E(DIHE)=2836.958 E(IMPR)=119.025 E(VDW )=1765.749 E(ELEC)=-27227.303 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=59.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19479.796 E(kin)=1348.786 temperature=75.592 | | Etotal =-20828.583 grad(E)=13.853 E(BOND)=1028.802 E(ANGL)=530.598 | | E(DIHE)=2834.403 E(IMPR)=119.908 E(VDW )=1733.745 E(ELEC)=-27141.270 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=57.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.836 E(kin)=13.149 temperature=0.737 | | Etotal =28.473 grad(E)=0.225 E(BOND)=17.488 E(ANGL)=9.482 | | E(DIHE)=1.830 E(IMPR)=2.736 E(VDW )=29.371 E(ELEC)=52.595 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=2.269 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19370.278 E(kin)=1372.531 temperature=76.923 | | Etotal =-20742.808 grad(E)=14.113 E(BOND)=1040.894 E(ANGL)=539.793 | | E(DIHE)=2836.604 E(IMPR)=122.781 E(VDW )=1708.157 E(ELEC)=-27057.528 | | E(HARM)=0.000 E(CDIH)=7.636 E(NCS )=0.000 E(NOE )=58.853 | | 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)=150.444 E(kin)=35.805 temperature=2.007 | | Etotal =121.368 grad(E)=0.438 E(BOND)=24.911 E(ANGL)=17.973 | | E(DIHE)=3.753 E(IMPR)=4.981 E(VDW )=34.457 E(ELEC)=104.500 | | E(HARM)=0.000 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 820301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19530.332 E(kin)=1348.427 temperature=75.572 | | Etotal =-20878.759 grad(E)=13.577 E(BOND)=1026.875 E(ANGL)=497.383 | | E(DIHE)=2845.669 E(IMPR)=123.021 E(VDW )=1815.429 E(ELEC)=-27257.259 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=63.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19531.098 E(kin)=1338.934 temperature=75.040 | | Etotal =-20870.033 grad(E)=13.722 E(BOND)=1027.044 E(ANGL)=527.388 | | E(DIHE)=2838.477 E(IMPR)=119.186 E(VDW )=1786.060 E(ELEC)=-27234.498 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=59.734 | | 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)=4.259 E(kin)=9.992 temperature=0.560 | | Etotal =10.294 grad(E)=0.145 E(BOND)=18.068 E(ANGL)=10.653 | | E(DIHE)=3.858 E(IMPR)=4.995 E(VDW )=17.197 E(ELEC)=23.651 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19423.885 E(kin)=1361.332 temperature=76.295 | | Etotal =-20785.216 grad(E)=13.983 E(BOND)=1036.278 E(ANGL)=535.658 | | E(DIHE)=2837.228 E(IMPR)=121.583 E(VDW )=1734.125 E(ELEC)=-27116.518 | | E(HARM)=0.000 E(CDIH)=7.283 E(NCS )=0.000 E(NOE )=59.147 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.369 E(kin)=33.746 temperature=1.891 | | Etotal =115.984 grad(E)=0.411 E(BOND)=23.773 E(ANGL)=16.952 | | E(DIHE)=3.890 E(IMPR)=5.266 E(VDW )=47.315 E(ELEC)=120.109 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19508.399 E(kin)=1318.381 temperature=73.888 | | Etotal =-20826.781 grad(E)=13.880 E(BOND)=1035.863 E(ANGL)=542.528 | | E(DIHE)=2830.047 E(IMPR)=118.600 E(VDW )=1774.474 E(ELEC)=-27196.586 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=59.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19518.549 E(kin)=1335.087 temperature=74.824 | | Etotal =-20853.636 grad(E)=13.753 E(BOND)=1027.279 E(ANGL)=529.238 | | E(DIHE)=2833.758 E(IMPR)=122.499 E(VDW )=1777.809 E(ELEC)=-27210.492 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=58.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.097 E(kin)=7.282 temperature=0.408 | | Etotal =8.544 grad(E)=0.078 E(BOND)=15.244 E(ANGL)=11.385 | | E(DIHE)=7.688 E(IMPR)=5.330 E(VDW )=22.771 E(ELEC)=27.782 | | E(HARM)=0.000 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19447.551 E(kin)=1354.771 temperature=75.927 | | Etotal =-20802.321 grad(E)=13.925 E(BOND)=1034.028 E(ANGL)=534.053 | | E(DIHE)=2836.361 E(IMPR)=121.812 E(VDW )=1745.046 E(ELEC)=-27140.012 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=59.103 | | 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)=131.600 E(kin)=31.567 temperature=1.769 | | Etotal =104.811 grad(E)=0.372 E(BOND)=22.297 E(ANGL)=15.989 | | E(DIHE)=5.328 E(IMPR)=5.297 E(VDW )=46.546 E(ELEC)=112.554 | | E(HARM)=0.000 E(CDIH)=1.105 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.01134 0.02021 0.03148 ang. mom. [amu A/ps] : 29305.51402 -98928.59218 29259.55611 kin. ener. [Kcal/mol] : 0.54648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19918.416 E(kin)=908.365 temperature=50.909 | | Etotal =-20826.781 grad(E)=13.880 E(BOND)=1035.863 E(ANGL)=542.528 | | E(DIHE)=2830.047 E(IMPR)=118.600 E(VDW )=1774.474 E(ELEC)=-27196.586 | | E(HARM)=0.000 E(CDIH)=8.712 E(NCS )=0.000 E(NOE )=59.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20432.104 E(kin)=900.204 temperature=50.451 | | Etotal =-21332.308 grad(E)=11.348 E(BOND)=932.164 E(ANGL)=430.324 | | E(DIHE)=2823.555 E(IMPR)=97.108 E(VDW )=1821.806 E(ELEC)=-27503.320 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=60.521 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20245.661 E(kin)=954.130 temperature=53.474 | | Etotal =-21199.791 grad(E)=11.872 E(BOND)=941.103 E(ANGL)=454.831 | | E(DIHE)=2822.270 E(IMPR)=103.463 E(VDW )=1753.520 E(ELEC)=-27339.043 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=57.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.371 E(kin)=34.846 temperature=1.953 | | Etotal =126.480 grad(E)=0.535 E(BOND)=19.545 E(ANGL)=25.519 | | E(DIHE)=2.032 E(IMPR)=7.482 E(VDW )=29.032 E(ELEC)=97.260 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.719 | | 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 823228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20490.634 E(kin)=898.497 temperature=50.356 | | Etotal =-21389.131 grad(E)=11.098 E(BOND)=935.060 E(ANGL)=421.076 | | E(DIHE)=2819.984 E(IMPR)=103.501 E(VDW )=1900.068 E(ELEC)=-27632.680 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=57.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20467.230 E(kin)=899.101 temperature=50.390 | | Etotal =-21366.331 grad(E)=11.232 E(BOND)=921.565 E(ANGL)=432.601 | | E(DIHE)=2823.726 E(IMPR)=98.600 E(VDW )=1865.745 E(ELEC)=-27571.954 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=57.883 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.168 E(kin)=10.183 temperature=0.571 | | Etotal =15.775 grad(E)=0.171 E(BOND)=11.574 E(ANGL)=9.656 | | E(DIHE)=2.483 E(IMPR)=2.604 E(VDW )=24.346 E(ELEC)=39.598 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=3.638 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20356.445 E(kin)=926.616 temperature=51.932 | | Etotal =-21283.061 grad(E)=11.552 E(BOND)=931.334 E(ANGL)=443.716 | | E(DIHE)=2822.998 E(IMPR)=101.031 E(VDW )=1809.633 E(ELEC)=-27455.499 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=57.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.391 E(kin)=37.630 temperature=2.109 | | Etotal =122.707 grad(E)=0.510 E(BOND)=18.800 E(ANGL)=22.266 | | E(DIHE)=2.383 E(IMPR)=6.107 E(VDW )=62.180 E(ELEC)=138.115 | | E(HARM)=0.000 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=3.216 | | 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 823901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20476.446 E(kin)=894.124 temperature=50.111 | | Etotal =-21370.570 grad(E)=11.220 E(BOND)=927.426 E(ANGL)=429.657 | | E(DIHE)=2820.287 E(IMPR)=101.794 E(VDW )=1832.892 E(ELEC)=-27548.420 | | E(HARM)=0.000 E(CDIH)=7.467 E(NCS )=0.000 E(NOE )=58.328 | | 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)=-20491.060 E(kin)=890.407 temperature=49.902 | | Etotal =-21381.467 grad(E)=11.157 E(BOND)=919.532 E(ANGL)=426.561 | | E(DIHE)=2821.063 E(IMPR)=98.293 E(VDW )=1867.746 E(ELEC)=-27578.802 | | E(HARM)=0.000 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=57.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.460 E(kin)=8.488 temperature=0.476 | | Etotal =12.023 grad(E)=0.135 E(BOND)=12.201 E(ANGL)=6.264 | | E(DIHE)=1.436 E(IMPR)=3.711 E(VDW )=15.967 E(ELEC)=21.131 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=2.108 | | 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)=-20401.317 E(kin)=914.546 temperature=51.255 | | Etotal =-21315.863 grad(E)=11.420 E(BOND)=927.400 E(ANGL)=437.998 | | E(DIHE)=2822.353 E(IMPR)=100.118 E(VDW )=1829.004 E(ELEC)=-27496.600 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=57.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.657 E(kin)=35.488 temperature=1.989 | | Etotal =110.626 grad(E)=0.463 E(BOND)=17.782 E(ANGL)=20.224 | | E(DIHE)=2.303 E(IMPR)=5.578 E(VDW )=58.422 E(ELEC)=127.454 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=2.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 824560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20442.484 E(kin)=882.749 temperature=49.473 | | Etotal =-21325.233 grad(E)=11.527 E(BOND)=927.528 E(ANGL)=435.194 | | E(DIHE)=2827.260 E(IMPR)=105.302 E(VDW )=1801.229 E(ELEC)=-27485.988 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=57.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20456.364 E(kin)=888.026 temperature=49.769 | | Etotal =-21344.390 grad(E)=11.265 E(BOND)=922.895 E(ANGL)=435.642 | | E(DIHE)=2826.952 E(IMPR)=101.741 E(VDW )=1822.689 E(ELEC)=-27518.713 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=56.821 | | 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)=9.260 E(kin)=7.219 temperature=0.405 | | Etotal =10.128 grad(E)=0.127 E(BOND)=11.824 E(ANGL)=8.168 | | E(DIHE)=3.757 E(IMPR)=2.881 E(VDW )=19.815 E(ELEC)=22.993 | | E(HARM)=0.000 E(CDIH)=0.607 E(NCS )=0.000 E(NOE )=1.505 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20415.079 E(kin)=907.916 temperature=50.884 | | Etotal =-21322.995 grad(E)=11.382 E(BOND)=926.274 E(ANGL)=437.409 | | E(DIHE)=2823.502 E(IMPR)=100.524 E(VDW )=1827.425 E(ELEC)=-27502.128 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=57.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.908 E(kin)=33.007 temperature=1.850 | | Etotal =96.730 grad(E)=0.411 E(BOND)=16.610 E(ANGL)=18.013 | | E(DIHE)=3.387 E(IMPR)=5.090 E(VDW )=51.628 E(ELEC)=111.388 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=2.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : -0.00320 -0.00996 0.00814 ang. mom. [amu A/ps] : -40033.79310 3882.81998 -14408.11071 kin. ener. [Kcal/mol] : 0.06282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20881.967 E(kin)=443.266 temperature=24.843 | | Etotal =-21325.233 grad(E)=11.527 E(BOND)=927.528 E(ANGL)=435.194 | | E(DIHE)=2827.260 E(IMPR)=105.302 E(VDW )=1801.229 E(ELEC)=-27485.988 | | E(HARM)=0.000 E(CDIH)=7.142 E(NCS )=0.000 E(NOE )=57.099 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21363.352 E(kin)=467.437 temperature=26.197 | | Etotal =-21830.789 grad(E)=7.932 E(BOND)=825.715 E(ANGL)=331.283 | | E(DIHE)=2816.839 E(IMPR)=81.044 E(VDW )=1827.664 E(ELEC)=-27780.401 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=59.876 | | 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)=-21188.438 E(kin)=504.828 temperature=28.293 | | Etotal =-21693.266 grad(E)=8.695 E(BOND)=834.145 E(ANGL)=357.537 | | E(DIHE)=2821.442 E(IMPR)=84.602 E(VDW )=1814.311 E(ELEC)=-27669.254 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=56.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.754 E(kin)=33.292 temperature=1.866 | | Etotal =120.590 grad(E)=0.742 E(BOND)=22.505 E(ANGL)=21.865 | | E(DIHE)=3.335 E(IMPR)=4.826 E(VDW )=14.349 E(ELEC)=90.899 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21431.075 E(kin)=450.543 temperature=25.250 | | Etotal =-21881.617 grad(E)=7.495 E(BOND)=830.567 E(ANGL)=321.826 | | E(DIHE)=2814.628 E(IMPR)=83.034 E(VDW )=1942.120 E(ELEC)=-27936.095 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=56.044 | | 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)=-21403.583 E(kin)=453.803 temperature=25.433 | | Etotal =-21857.387 grad(E)=7.819 E(BOND)=812.249 E(ANGL)=335.604 | | E(DIHE)=2816.441 E(IMPR)=78.764 E(VDW )=1889.489 E(ELEC)=-27853.041 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=56.588 | | 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)=18.809 E(kin)=9.564 temperature=0.536 | | Etotal =19.189 grad(E)=0.296 E(BOND)=12.636 E(ANGL)=7.500 | | E(DIHE)=1.659 E(IMPR)=1.623 E(VDW )=34.063 E(ELEC)=48.091 | | E(HARM)=0.000 E(CDIH)=0.534 E(NCS )=0.000 E(NOE )=1.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21296.011 E(kin)=479.315 temperature=26.863 | | Etotal =-21775.326 grad(E)=8.257 E(BOND)=823.197 E(ANGL)=346.571 | | E(DIHE)=2818.942 E(IMPR)=81.683 E(VDW )=1851.900 E(ELEC)=-27761.148 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=56.771 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.057 E(kin)=35.366 temperature=1.982 | | Etotal =119.118 grad(E)=0.715 E(BOND)=21.282 E(ANGL)=19.683 | | E(DIHE)=3.632 E(IMPR)=4.635 E(VDW )=45.783 E(ELEC)=117.184 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21418.387 E(kin)=449.503 temperature=25.192 | | Etotal =-21867.890 grad(E)=7.603 E(BOND)=818.696 E(ANGL)=327.882 | | E(DIHE)=2817.497 E(IMPR)=79.486 E(VDW )=1944.288 E(ELEC)=-27919.370 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=57.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21429.731 E(kin)=444.563 temperature=24.915 | | Etotal =-21874.294 grad(E)=7.717 E(BOND)=812.751 E(ANGL)=332.583 | | E(DIHE)=2816.193 E(IMPR)=78.270 E(VDW )=1945.411 E(ELEC)=-27921.876 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=56.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.450 E(kin)=7.292 temperature=0.409 | | Etotal =9.384 grad(E)=0.192 E(BOND)=10.195 E(ANGL)=5.257 | | E(DIHE)=1.452 E(IMPR)=2.169 E(VDW )=4.286 E(ELEC)=11.707 | | E(HARM)=0.000 E(CDIH)=0.446 E(NCS )=0.000 E(NOE )=1.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21340.584 E(kin)=467.731 temperature=26.214 | | Etotal =-21808.316 grad(E)=8.077 E(BOND)=819.715 E(ANGL)=341.908 | | E(DIHE)=2818.025 E(IMPR)=80.545 E(VDW )=1883.071 E(ELEC)=-27814.724 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=56.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.810 E(kin)=33.466 temperature=1.876 | | Etotal =108.006 grad(E)=0.646 E(BOND)=18.996 E(ANGL)=17.635 | | E(DIHE)=3.343 E(IMPR)=4.299 E(VDW )=57.850 E(ELEC)=122.234 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=1.354 | | 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 828242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21386.143 E(kin)=432.129 temperature=24.218 | | Etotal =-21818.273 grad(E)=8.171 E(BOND)=828.161 E(ANGL)=350.440 | | E(DIHE)=2820.809 E(IMPR)=77.829 E(VDW )=1857.190 E(ELEC)=-27814.629 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=55.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21402.926 E(kin)=442.069 temperature=24.776 | | Etotal =-21844.995 grad(E)=7.829 E(BOND)=813.188 E(ANGL)=336.511 | | E(DIHE)=2817.773 E(IMPR)=78.844 E(VDW )=1902.587 E(ELEC)=-27856.441 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=56.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.450 E(kin)=4.541 temperature=0.254 | | Etotal =10.036 grad(E)=0.130 E(BOND)=10.325 E(ANGL)=5.383 | | E(DIHE)=1.114 E(IMPR)=1.199 E(VDW )=27.069 E(ELEC)=34.072 | | E(HARM)=0.000 E(CDIH)=0.400 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21356.170 E(kin)=461.316 temperature=25.854 | | Etotal =-21817.485 grad(E)=8.015 E(BOND)=818.083 E(ANGL)=340.559 | | E(DIHE)=2817.962 E(IMPR)=80.120 E(VDW )=1887.950 E(ELEC)=-27825.153 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=56.789 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.435 E(kin)=31.122 temperature=1.744 | | Etotal =95.007 grad(E)=0.574 E(BOND)=17.472 E(ANGL)=15.682 | | E(DIHE)=2.950 E(IMPR)=3.842 E(VDW )=52.579 E(ELEC)=108.731 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.294 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81677 -37.92950 12.30692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21818.273 grad(E)=8.171 E(BOND)=828.161 E(ANGL)=350.440 | | E(DIHE)=2820.809 E(IMPR)=77.829 E(VDW )=1857.190 E(ELEC)=-27814.629 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=55.491 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21826.324 grad(E)=7.933 E(BOND)=824.539 E(ANGL)=346.884 | | E(DIHE)=2820.759 E(IMPR)=77.210 E(VDW )=1857.125 E(ELEC)=-27814.711 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=55.478 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21888.013 grad(E)=5.935 E(BOND)=795.956 E(ANGL)=320.026 | | E(DIHE)=2820.351 E(IMPR)=73.096 E(VDW )=1856.621 E(ELEC)=-27815.458 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=55.360 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21957.690 grad(E)=4.640 E(BOND)=755.010 E(ANGL)=293.773 | | E(DIHE)=2819.618 E(IMPR)=75.002 E(VDW )=1855.976 E(ELEC)=-27817.472 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=55.072 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21973.570 grad(E)=7.672 E(BOND)=728.739 E(ANGL)=286.866 | | E(DIHE)=2818.891 E(IMPR)=93.834 E(VDW )=1854.685 E(ELEC)=-27816.599 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=54.892 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21984.981 grad(E)=4.295 E(BOND)=736.447 E(ANGL)=288.732 | | E(DIHE)=2819.133 E(IMPR)=72.365 E(VDW )=1855.136 E(ELEC)=-27816.938 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=54.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-22017.450 grad(E)=2.431 E(BOND)=718.870 E(ANGL)=280.372 | | E(DIHE)=2818.595 E(IMPR)=66.602 E(VDW )=1853.982 E(ELEC)=-27815.956 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=54.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.209 grad(E)=2.892 E(BOND)=714.364 E(ANGL)=277.786 | | E(DIHE)=2818.347 E(IMPR)=68.151 E(VDW )=1853.389 E(ELEC)=-27815.348 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=54.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22036.117 grad(E)=3.354 E(BOND)=708.319 E(ANGL)=273.843 | | E(DIHE)=2817.556 E(IMPR)=68.591 E(VDW )=1851.953 E(ELEC)=-27816.616 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=54.997 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-22037.014 grad(E)=2.608 E(BOND)=708.995 E(ANGL)=274.273 | | E(DIHE)=2817.689 E(IMPR)=65.961 E(VDW )=1852.224 E(ELEC)=-27816.356 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=54.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22050.011 grad(E)=2.447 E(BOND)=704.067 E(ANGL)=270.942 | | E(DIHE)=2817.202 E(IMPR)=65.849 E(VDW )=1850.802 E(ELEC)=-27819.287 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=55.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22050.340 grad(E)=2.862 E(BOND)=703.561 E(ANGL)=270.569 | | E(DIHE)=2817.122 E(IMPR)=67.218 E(VDW )=1850.557 E(ELEC)=-27819.833 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=55.118 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22068.421 grad(E)=1.761 E(BOND)=700.598 E(ANGL)=267.598 | | E(DIHE)=2816.692 E(IMPR)=62.802 E(VDW )=1848.686 E(ELEC)=-27825.524 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=55.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22071.060 grad(E)=2.230 E(BOND)=701.248 E(ANGL)=267.428 | | E(DIHE)=2816.513 E(IMPR)=63.698 E(VDW )=1847.812 E(ELEC)=-27828.668 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=55.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22086.124 grad(E)=2.128 E(BOND)=700.660 E(ANGL)=263.299 | | E(DIHE)=2816.225 E(IMPR)=64.278 E(VDW )=1845.928 E(ELEC)=-27837.255 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=55.206 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-22086.737 grad(E)=2.594 E(BOND)=701.541 E(ANGL)=262.872 | | E(DIHE)=2816.172 E(IMPR)=65.753 E(VDW )=1845.541 E(ELEC)=-27839.360 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=55.190 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-22101.363 grad(E)=2.933 E(BOND)=705.514 E(ANGL)=259.661 | | E(DIHE)=2815.599 E(IMPR)=66.774 E(VDW )=1843.872 E(ELEC)=-27853.345 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=55.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-22101.429 grad(E)=2.745 E(BOND)=705.075 E(ANGL)=259.734 | | E(DIHE)=2815.630 E(IMPR)=66.090 E(VDW )=1843.949 E(ELEC)=-27852.475 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=55.108 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-22120.040 grad(E)=1.914 E(BOND)=706.909 E(ANGL)=258.326 | | E(DIHE)=2815.135 E(IMPR)=63.841 E(VDW )=1843.061 E(ELEC)=-27867.830 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=55.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-22121.457 grad(E)=2.409 E(BOND)=709.115 E(ANGL)=259.081 | | E(DIHE)=2814.989 E(IMPR)=65.211 E(VDW )=1842.968 E(ELEC)=-27873.374 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=55.174 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-22132.431 grad(E)=3.534 E(BOND)=711.274 E(ANGL)=259.047 | | E(DIHE)=2814.088 E(IMPR)=68.384 E(VDW )=1843.398 E(ELEC)=-27889.538 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=55.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-22133.425 grad(E)=2.691 E(BOND)=709.970 E(ANGL)=258.700 | | E(DIHE)=2814.268 E(IMPR)=65.548 E(VDW )=1843.202 E(ELEC)=-27885.930 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=55.246 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22142.630 grad(E)=2.299 E(BOND)=713.331 E(ANGL)=258.190 | | E(DIHE)=2813.889 E(IMPR)=64.572 E(VDW )=1843.891 E(ELEC)=-27897.689 | | E(HARM)=0.000 E(CDIH)=5.846 E(NCS )=0.000 E(NOE )=55.340 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22143.147 grad(E)=1.799 E(BOND)=712.140 E(ANGL)=258.021 | | E(DIHE)=2813.952 E(IMPR)=63.421 E(VDW )=1843.704 E(ELEC)=-27895.490 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=55.320 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22149.489 grad(E)=1.240 E(BOND)=712.032 E(ANGL)=256.805 | | E(DIHE)=2814.138 E(IMPR)=61.747 E(VDW )=1843.652 E(ELEC)=-27898.950 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=55.364 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-22151.183 grad(E)=1.711 E(BOND)=713.010 E(ANGL)=256.401 | | E(DIHE)=2814.335 E(IMPR)=62.165 E(VDW )=1843.698 E(ELEC)=-27901.883 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=55.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-22158.038 grad(E)=2.329 E(BOND)=712.371 E(ANGL)=254.699 | | E(DIHE)=2814.227 E(IMPR)=63.384 E(VDW )=1843.458 E(ELEC)=-27907.245 | | E(HARM)=0.000 E(CDIH)=5.570 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22158.060 grad(E)=2.202 E(BOND)=712.333 E(ANGL)=254.743 | | E(DIHE)=2814.231 E(IMPR)=63.062 E(VDW )=1843.461 E(ELEC)=-27906.958 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=55.493 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22166.725 grad(E)=1.439 E(BOND)=711.199 E(ANGL)=253.992 | | E(DIHE)=2813.909 E(IMPR)=61.704 E(VDW )=1843.421 E(ELEC)=-27912.039 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=55.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22167.352 grad(E)=1.783 E(BOND)=711.365 E(ANGL)=254.149 | | E(DIHE)=2813.823 E(IMPR)=62.527 E(VDW )=1843.491 E(ELEC)=-27913.819 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=55.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22175.895 grad(E)=1.132 E(BOND)=708.344 E(ANGL)=253.852 | | E(DIHE)=2813.510 E(IMPR)=61.465 E(VDW )=1843.914 E(ELEC)=-27918.050 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=55.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22177.548 grad(E)=1.464 E(BOND)=707.851 E(ANGL)=254.452 | | E(DIHE)=2813.343 E(IMPR)=62.245 E(VDW )=1844.372 E(ELEC)=-27920.894 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=55.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22182.426 grad(E)=2.236 E(BOND)=706.041 E(ANGL)=254.257 | | E(DIHE)=2813.384 E(IMPR)=62.962 E(VDW )=1844.924 E(ELEC)=-27925.026 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=55.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-22182.874 grad(E)=1.702 E(BOND)=706.037 E(ANGL)=254.062 | | E(DIHE)=2813.366 E(IMPR)=61.962 E(VDW )=1844.763 E(ELEC)=-27924.099 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=55.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-22186.345 grad(E)=2.111 E(BOND)=705.484 E(ANGL)=253.839 | | E(DIHE)=2813.350 E(IMPR)=62.752 E(VDW )=1845.326 E(ELEC)=-27928.053 | | E(HARM)=0.000 E(CDIH)=5.454 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22186.824 grad(E)=1.502 E(BOND)=705.426 E(ANGL)=253.740 | | E(DIHE)=2813.351 E(IMPR)=61.566 E(VDW )=1845.155 E(ELEC)=-27927.034 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=55.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-22191.799 grad(E)=1.095 E(BOND)=704.889 E(ANGL)=252.949 | | E(DIHE)=2813.269 E(IMPR)=60.823 E(VDW )=1845.683 E(ELEC)=-27930.292 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=55.382 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-22194.886 grad(E)=1.518 E(BOND)=705.627 E(ANGL)=252.719 | | E(DIHE)=2813.186 E(IMPR)=61.601 E(VDW )=1846.754 E(ELEC)=-27935.559 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=55.171 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-22199.555 grad(E)=2.354 E(BOND)=708.143 E(ANGL)=253.801 | | E(DIHE)=2813.539 E(IMPR)=63.349 E(VDW )=1849.305 E(ELEC)=-27947.882 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=54.842 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-22200.560 grad(E)=1.595 E(BOND)=706.907 E(ANGL)=253.133 | | E(DIHE)=2813.416 E(IMPR)=61.421 E(VDW )=1848.471 E(ELEC)=-27944.243 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=54.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-22204.705 grad(E)=2.046 E(BOND)=709.141 E(ANGL)=253.445 | | E(DIHE)=2813.490 E(IMPR)=62.616 E(VDW )=1850.562 E(ELEC)=-27953.932 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=54.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-22205.029 grad(E)=1.576 E(BOND)=708.431 E(ANGL)=253.229 | | E(DIHE)=2813.469 E(IMPR)=61.596 E(VDW )=1850.085 E(ELEC)=-27951.881 | | E(HARM)=0.000 E(CDIH)=5.250 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22210.024 grad(E)=1.196 E(BOND)=709.455 E(ANGL)=252.797 | | E(DIHE)=2813.511 E(IMPR)=61.114 E(VDW )=1851.808 E(ELEC)=-27958.683 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=54.724 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.134 grad(E)=1.375 E(BOND)=709.819 E(ANGL)=252.826 | | E(DIHE)=2813.525 E(IMPR)=61.451 E(VDW )=1852.129 E(ELEC)=-27959.849 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=54.714 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22214.116 grad(E)=1.481 E(BOND)=710.063 E(ANGL)=251.851 | | E(DIHE)=2813.551 E(IMPR)=61.266 E(VDW )=1854.036 E(ELEC)=-27964.933 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=54.698 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-22214.118 grad(E)=1.517 E(BOND)=710.090 E(ANGL)=251.840 | | E(DIHE)=2813.552 E(IMPR)=61.318 E(VDW )=1854.086 E(ELEC)=-27965.058 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=54.698 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-22217.879 grad(E)=1.263 E(BOND)=710.869 E(ANGL)=251.182 | | E(DIHE)=2813.471 E(IMPR)=60.492 E(VDW )=1856.432 E(ELEC)=-27970.408 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=54.707 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-22217.891 grad(E)=1.193 E(BOND)=710.780 E(ANGL)=251.189 | | E(DIHE)=2813.474 E(IMPR)=60.407 E(VDW )=1856.302 E(ELEC)=-27970.124 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=54.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22221.056 grad(E)=0.956 E(BOND)=711.096 E(ANGL)=250.663 | | E(DIHE)=2813.420 E(IMPR)=59.999 E(VDW )=1857.891 E(ELEC)=-27974.095 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=54.712 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-22221.513 grad(E)=1.329 E(BOND)=711.600 E(ANGL)=250.593 | | E(DIHE)=2813.399 E(IMPR)=60.438 E(VDW )=1858.803 E(ELEC)=-27976.280 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22224.602 grad(E)=1.381 E(BOND)=712.541 E(ANGL)=250.072 | | E(DIHE)=2813.457 E(IMPR)=60.516 E(VDW )=1861.422 E(ELEC)=-27982.544 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=54.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22224.671 grad(E)=1.191 E(BOND)=712.336 E(ANGL)=250.080 | | E(DIHE)=2813.448 E(IMPR)=60.203 E(VDW )=1861.073 E(ELEC)=-27981.741 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=54.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22228.424 grad(E)=0.836 E(BOND)=711.380 E(ANGL)=249.119 | | E(DIHE)=2813.524 E(IMPR)=59.795 E(VDW )=1862.906 E(ELEC)=-27985.181 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=54.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-22229.541 grad(E)=1.173 E(BOND)=711.327 E(ANGL)=248.770 | | E(DIHE)=2813.626 E(IMPR)=60.197 E(VDW )=1864.686 E(ELEC)=-27988.330 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=54.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-22231.686 grad(E)=2.152 E(BOND)=708.367 E(ANGL)=248.482 | | E(DIHE)=2813.473 E(IMPR)=62.051 E(VDW )=1868.142 E(ELEC)=-27992.302 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=54.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-22232.596 grad(E)=1.329 E(BOND)=709.061 E(ANGL)=248.353 | | E(DIHE)=2813.514 E(IMPR)=60.394 E(VDW )=1866.877 E(ELEC)=-27990.905 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=54.854 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-22234.873 grad(E)=1.284 E(BOND)=707.387 E(ANGL)=248.387 | | E(DIHE)=2813.464 E(IMPR)=60.307 E(VDW )=1869.083 E(ELEC)=-27993.557 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=54.892 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.031 grad(E)=0.987 E(BOND)=707.595 E(ANGL)=248.300 | | E(DIHE)=2813.471 E(IMPR)=59.943 E(VDW )=1868.621 E(ELEC)=-27993.020 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=54.883 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.014 grad(E)=0.696 E(BOND)=707.379 E(ANGL)=248.077 | | E(DIHE)=2813.437 E(IMPR)=59.519 E(VDW )=1869.568 E(ELEC)=-27995.074 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=54.825 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-22237.598 grad(E)=0.981 E(BOND)=707.539 E(ANGL)=248.086 | | E(DIHE)=2813.419 E(IMPR)=59.726 E(VDW )=1870.461 E(ELEC)=-27996.942 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=54.776 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-22239.074 grad(E)=1.649 E(BOND)=708.694 E(ANGL)=248.118 | | E(DIHE)=2813.258 E(IMPR)=60.679 E(VDW )=1872.284 E(ELEC)=-28002.245 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=54.696 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-22239.387 grad(E)=1.126 E(BOND)=708.238 E(ANGL)=248.024 | | E(DIHE)=2813.302 E(IMPR)=59.873 E(VDW )=1871.734 E(ELEC)=-28000.683 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=54.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-22241.867 grad(E)=0.727 E(BOND)=709.039 E(ANGL)=248.012 | | E(DIHE)=2813.217 E(IMPR)=59.467 E(VDW )=1872.989 E(ELEC)=-28004.628 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=54.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-22242.302 grad(E)=0.949 E(BOND)=709.846 E(ANGL)=248.223 | | E(DIHE)=2813.181 E(IMPR)=59.747 E(VDW )=1873.812 E(ELEC)=-28007.105 | | E(HARM)=0.000 E(CDIH)=5.299 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-22245.169 grad(E)=0.651 E(BOND)=709.615 E(ANGL)=247.927 | | E(DIHE)=2812.972 E(IMPR)=59.604 E(VDW )=1875.236 E(ELEC)=-28010.447 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=54.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-22245.668 grad(E)=0.875 E(BOND)=709.963 E(ANGL)=248.061 | | E(DIHE)=2812.861 E(IMPR)=59.895 E(VDW )=1876.175 E(ELEC)=-28012.530 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-22247.779 grad(E)=1.305 E(BOND)=710.954 E(ANGL)=247.819 | | E(DIHE)=2812.501 E(IMPR)=60.785 E(VDW )=1878.188 E(ELEC)=-28018.156 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=54.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-22247.935 grad(E)=1.018 E(BOND)=710.577 E(ANGL)=247.766 | | E(DIHE)=2812.567 E(IMPR)=60.323 E(VDW )=1877.753 E(ELEC)=-28016.990 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=54.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-22249.237 grad(E)=1.503 E(BOND)=712.024 E(ANGL)=247.837 | | E(DIHE)=2812.597 E(IMPR)=60.977 E(VDW )=1879.387 E(ELEC)=-28022.223 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=54.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-22249.525 grad(E)=1.010 E(BOND)=711.481 E(ANGL)=247.742 | | E(DIHE)=2812.586 E(IMPR)=60.312 E(VDW )=1878.885 E(ELEC)=-28020.663 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=54.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-22251.619 grad(E)=0.696 E(BOND)=712.310 E(ANGL)=247.722 | | E(DIHE)=2812.743 E(IMPR)=59.920 E(VDW )=1880.129 E(ELEC)=-28024.495 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=54.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-22251.889 grad(E)=0.917 E(BOND)=712.948 E(ANGL)=247.851 | | E(DIHE)=2812.839 E(IMPR)=60.105 E(VDW )=1880.790 E(ELEC)=-28026.449 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=54.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-22254.055 grad(E)=0.900 E(BOND)=712.925 E(ANGL)=247.498 | | E(DIHE)=2812.800 E(IMPR)=59.944 E(VDW )=1882.743 E(ELEC)=-28029.990 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=54.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22254.082 grad(E)=1.006 E(BOND)=712.983 E(ANGL)=247.496 | | E(DIHE)=2812.798 E(IMPR)=60.051 E(VDW )=1882.995 E(ELEC)=-28030.432 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=54.922 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22255.536 grad(E)=1.252 E(BOND)=712.356 E(ANGL)=246.966 | | E(DIHE)=2812.772 E(IMPR)=60.293 E(VDW )=1885.410 E(ELEC)=-28033.406 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=54.852 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-22255.723 grad(E)=0.902 E(BOND)=712.418 E(ANGL)=247.031 | | E(DIHE)=2812.775 E(IMPR)=59.869 E(VDW )=1884.789 E(ELEC)=-28032.659 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=54.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.517 grad(E)=0.650 E(BOND)=711.592 E(ANGL)=246.586 | | E(DIHE)=2812.866 E(IMPR)=59.577 E(VDW )=1886.250 E(ELEC)=-28034.388 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=54.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-22257.788 grad(E)=0.880 E(BOND)=711.341 E(ANGL)=246.465 | | E(DIHE)=2812.928 E(IMPR)=59.763 E(VDW )=1887.103 E(ELEC)=-28035.366 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=54.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-22259.117 grad(E)=1.219 E(BOND)=711.045 E(ANGL)=246.648 | | E(DIHE)=2813.009 E(IMPR)=60.086 E(VDW )=1889.413 E(ELEC)=-28039.095 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=54.744 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-22259.274 grad(E)=0.895 E(BOND)=711.025 E(ANGL)=246.546 | | E(DIHE)=2812.986 E(IMPR)=59.697 E(VDW )=1888.837 E(ELEC)=-28038.184 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=54.754 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22260.884 grad(E)=0.724 E(BOND)=711.131 E(ANGL)=246.928 | | E(DIHE)=2812.916 E(IMPR)=59.383 E(VDW )=1890.599 E(ELEC)=-28041.594 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=54.733 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-22260.895 grad(E)=0.785 E(BOND)=711.174 E(ANGL)=246.986 | | E(DIHE)=2812.911 E(IMPR)=59.426 E(VDW )=1890.763 E(ELEC)=-28041.904 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=54.732 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.138 grad(E)=0.888 E(BOND)=711.218 E(ANGL)=246.997 | | E(DIHE)=2812.668 E(IMPR)=59.376 E(VDW )=1892.296 E(ELEC)=-28044.582 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-22262.139 grad(E)=0.884 E(BOND)=711.217 E(ANGL)=246.996 | | E(DIHE)=2812.669 E(IMPR)=59.373 E(VDW )=1892.289 E(ELEC)=-28044.571 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-22263.513 grad(E)=0.700 E(BOND)=711.331 E(ANGL)=246.744 | | E(DIHE)=2812.443 E(IMPR)=59.194 E(VDW )=1893.829 E(ELEC)=-28047.128 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=54.846 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-22263.528 grad(E)=0.775 E(BOND)=711.377 E(ANGL)=246.734 | | E(DIHE)=2812.418 E(IMPR)=59.259 E(VDW )=1894.013 E(ELEC)=-28047.427 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=54.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.110 grad(E)=0.532 E(BOND)=711.325 E(ANGL)=246.372 | | E(DIHE)=2812.453 E(IMPR)=59.041 E(VDW )=1895.373 E(ELEC)=-28049.812 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=55.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.589 grad(E)=0.729 E(BOND)=711.611 E(ANGL)=246.257 | | E(DIHE)=2812.500 E(IMPR)=59.172 E(VDW )=1896.675 E(ELEC)=-28052.025 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=55.211 | | 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= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-22267.475 grad(E)=0.751 E(BOND)=712.355 E(ANGL)=246.204 | | E(DIHE)=2812.280 E(IMPR)=59.311 E(VDW )=1899.403 E(ELEC)=-28057.493 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=55.388 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22267.477 grad(E)=0.777 E(BOND)=712.402 E(ANGL)=246.216 | | E(DIHE)=2812.274 E(IMPR)=59.340 E(VDW )=1899.499 E(ELEC)=-28057.681 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=55.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-22267.749 grad(E)=1.682 E(BOND)=713.718 E(ANGL)=246.825 | | E(DIHE)=2811.906 E(IMPR)=60.526 E(VDW )=1902.354 E(ELEC)=-28063.712 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=55.467 | | 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= 92 ------ stepsize= -0.0002 ----------------------- | Etotal =-22268.495 grad(E)=0.833 E(BOND)=712.976 E(ANGL)=246.454 | | E(DIHE)=2812.071 E(IMPR)=59.367 E(VDW )=1901.022 E(ELEC)=-28060.935 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=55.431 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.776 grad(E)=0.558 E(BOND)=713.490 E(ANGL)=246.689 | | E(DIHE)=2811.929 E(IMPR)=59.180 E(VDW )=1902.494 E(ELEC)=-28064.072 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=55.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-22269.869 grad(E)=0.695 E(BOND)=713.766 E(ANGL)=246.832 | | E(DIHE)=2811.883 E(IMPR)=59.298 E(VDW )=1903.020 E(ELEC)=-28065.170 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=55.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.041 grad(E)=0.667 E(BOND)=713.690 E(ANGL)=246.778 | | E(DIHE)=2811.875 E(IMPR)=59.198 E(VDW )=1904.473 E(ELEC)=-28067.449 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=55.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-22271.104 grad(E)=0.837 E(BOND)=713.732 E(ANGL)=246.806 | | E(DIHE)=2811.877 E(IMPR)=59.322 E(VDW )=1904.901 E(ELEC)=-28068.109 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=55.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22272.213 grad(E)=0.833 E(BOND)=713.480 E(ANGL)=246.661 | | E(DIHE)=2811.867 E(IMPR)=59.297 E(VDW )=1906.926 E(ELEC)=-28070.723 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=55.321 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-22272.225 grad(E)=0.753 E(BOND)=713.483 E(ANGL)=246.660 | | E(DIHE)=2811.867 E(IMPR)=59.225 E(VDW )=1906.737 E(ELEC)=-28070.484 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=55.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-22273.536 grad(E)=0.504 E(BOND)=713.240 E(ANGL)=246.414 | | E(DIHE)=2811.846 E(IMPR)=59.131 E(VDW )=1908.280 E(ELEC)=-28072.649 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=55.176 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.846 grad(E)=0.680 E(BOND)=713.272 E(ANGL)=246.363 | | E(DIHE)=2811.847 E(IMPR)=59.344 E(VDW )=1909.500 E(ELEC)=-28074.324 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=55.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-22275.322 grad(E)=0.589 E(BOND)=713.471 E(ANGL)=246.648 | | E(DIHE)=2811.978 E(IMPR)=59.333 E(VDW )=1911.563 E(ELEC)=-28078.156 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=54.854 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.343 grad(E)=0.662 E(BOND)=713.556 E(ANGL)=246.723 | | E(DIHE)=2811.999 E(IMPR)=59.402 E(VDW )=1911.847 E(ELEC)=-28078.673 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=54.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-22276.191 grad(E)=1.125 E(BOND)=713.299 E(ANGL)=246.647 | | E(DIHE)=2812.267 E(IMPR)=59.660 E(VDW )=1914.052 E(ELEC)=-28081.823 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=54.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-22276.356 grad(E)=0.779 E(BOND)=713.293 E(ANGL)=246.613 | | E(DIHE)=2812.188 E(IMPR)=59.329 E(VDW )=1913.411 E(ELEC)=-28080.921 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=54.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22277.392 grad(E)=0.639 E(BOND)=712.767 E(ANGL)=246.346 | | E(DIHE)=2812.314 E(IMPR)=59.061 E(VDW )=1915.020 E(ELEC)=-28082.660 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=54.664 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.392 grad(E)=0.653 E(BOND)=712.760 E(ANGL)=246.344 | | E(DIHE)=2812.317 E(IMPR)=59.069 E(VDW )=1915.058 E(ELEC)=-28082.701 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=54.663 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.392 grad(E)=0.526 E(BOND)=712.311 E(ANGL)=246.167 | | E(DIHE)=2812.396 E(IMPR)=58.731 E(VDW )=1916.268 E(ELEC)=-28084.028 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=54.646 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-22278.552 grad(E)=0.742 E(BOND)=712.157 E(ANGL)=246.133 | | E(DIHE)=2812.448 E(IMPR)=58.759 E(VDW )=1916.992 E(ELEC)=-28084.807 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=54.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.414 grad(E)=0.903 E(BOND)=712.423 E(ANGL)=246.267 | | E(DIHE)=2812.504 E(IMPR)=58.677 E(VDW )=1918.905 E(ELEC)=-28087.878 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=54.663 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-22279.475 grad(E)=0.703 E(BOND)=712.326 E(ANGL)=246.211 | | E(DIHE)=2812.491 E(IMPR)=58.537 E(VDW )=1918.510 E(ELEC)=-28087.252 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=54.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22280.513 grad(E)=0.555 E(BOND)=712.992 E(ANGL)=246.284 | | E(DIHE)=2812.483 E(IMPR)=58.437 E(VDW )=1919.781 E(ELEC)=-28090.161 | | E(HARM)=0.000 E(CDIH)=4.975 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-22280.583 grad(E)=0.702 E(BOND)=713.284 E(ANGL)=246.356 | | E(DIHE)=2812.483 E(IMPR)=58.550 E(VDW )=1920.214 E(ELEC)=-28091.133 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=54.708 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.519 grad(E)=0.847 E(BOND)=714.179 E(ANGL)=246.281 | | E(DIHE)=2812.483 E(IMPR)=58.740 E(VDW )=1921.882 E(ELEC)=-28094.873 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=54.733 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-22281.541 grad(E)=0.730 E(BOND)=714.032 E(ANGL)=246.273 | | E(DIHE)=2812.482 E(IMPR)=58.622 E(VDW )=1921.659 E(ELEC)=-28094.382 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=54.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-22282.686 grad(E)=0.518 E(BOND)=714.383 E(ANGL)=246.019 | | E(DIHE)=2812.353 E(IMPR)=58.648 E(VDW )=1923.168 E(ELEC)=-28097.139 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=54.724 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-22282.732 grad(E)=0.619 E(BOND)=714.530 E(ANGL)=245.998 | | E(DIHE)=2812.324 E(IMPR)=58.772 E(VDW )=1923.541 E(ELEC)=-28097.810 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=54.724 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22283.878 grad(E)=0.489 E(BOND)=714.382 E(ANGL)=245.994 | | E(DIHE)=2812.239 E(IMPR)=58.703 E(VDW )=1924.941 E(ELEC)=-28099.914 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=54.738 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-22284.027 grad(E)=0.668 E(BOND)=714.453 E(ANGL)=246.078 | | E(DIHE)=2812.202 E(IMPR)=58.844 E(VDW )=1925.671 E(ELEC)=-28100.989 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=54.747 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-22284.360 grad(E)=1.391 E(BOND)=714.906 E(ANGL)=246.453 | | E(DIHE)=2812.005 E(IMPR)=59.507 E(VDW )=1927.793 E(ELEC)=-28104.745 | | E(HARM)=0.000 E(CDIH)=4.901 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-22284.770 grad(E)=0.746 E(BOND)=714.630 E(ANGL)=246.238 | | E(DIHE)=2812.086 E(IMPR)=58.828 E(VDW )=1926.881 E(ELEC)=-28103.148 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=54.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.780 grad(E)=0.475 E(BOND)=714.903 E(ANGL)=246.422 | | E(DIHE)=2811.923 E(IMPR)=58.618 E(VDW )=1928.056 E(ELEC)=-28105.525 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=54.846 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22285.929 grad(E)=0.611 E(BOND)=715.170 E(ANGL)=246.608 | | E(DIHE)=2811.837 E(IMPR)=58.695 E(VDW )=1928.723 E(ELEC)=-28106.849 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=54.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.018 grad(E)=0.450 E(BOND)=714.833 E(ANGL)=246.663 | | E(DIHE)=2811.763 E(IMPR)=58.521 E(VDW )=1929.920 E(ELEC)=-28108.748 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=54.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.229 grad(E)=0.630 E(BOND)=714.771 E(ANGL)=246.806 | | E(DIHE)=2811.730 E(IMPR)=58.612 E(VDW )=1930.742 E(ELEC)=-28110.023 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=55.047 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-22288.107 grad(E)=0.922 E(BOND)=713.914 E(ANGL)=246.505 | | E(DIHE)=2811.610 E(IMPR)=59.163 E(VDW )=1932.707 E(ELEC)=-28112.189 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=55.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-22288.211 grad(E)=0.679 E(BOND)=714.047 E(ANGL)=246.528 | | E(DIHE)=2811.635 E(IMPR)=58.854 E(VDW )=1932.219 E(ELEC)=-28111.662 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=55.193 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22288.857 grad(E)=0.856 E(BOND)=713.589 E(ANGL)=246.137 | | E(DIHE)=2811.556 E(IMPR)=59.220 E(VDW )=1933.682 E(ELEC)=-28113.313 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=55.317 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-22288.942 grad(E)=0.615 E(BOND)=713.661 E(ANGL)=246.207 | | E(DIHE)=2811.574 E(IMPR)=58.960 E(VDW )=1933.306 E(ELEC)=-28112.895 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=55.285 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22289.802 grad(E)=0.412 E(BOND)=713.600 E(ANGL)=245.969 | | E(DIHE)=2811.556 E(IMPR)=58.784 E(VDW )=1934.200 E(ELEC)=-28114.280 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=55.327 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-22290.001 grad(E)=0.553 E(BOND)=713.707 E(ANGL)=245.878 | | E(DIHE)=2811.551 E(IMPR)=58.833 E(VDW )=1934.893 E(ELEC)=-28115.331 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=55.360 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-22290.832 grad(E)=0.769 E(BOND)=713.700 E(ANGL)=246.104 | | E(DIHE)=2811.516 E(IMPR)=58.721 E(VDW )=1936.216 E(ELEC)=-28117.572 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=55.396 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22290.833 grad(E)=0.748 E(BOND)=713.695 E(ANGL)=246.094 | | E(DIHE)=2811.517 E(IMPR)=58.710 E(VDW )=1936.179 E(ELEC)=-28117.511 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=55.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22291.650 grad(E)=0.600 E(BOND)=713.784 E(ANGL)=246.367 | | E(DIHE)=2811.467 E(IMPR)=58.380 E(VDW )=1937.436 E(ELEC)=-28119.519 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=55.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22291.650 grad(E)=0.589 E(BOND)=713.780 E(ANGL)=246.360 | | E(DIHE)=2811.467 E(IMPR)=58.377 E(VDW )=1937.414 E(ELEC)=-28119.485 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=55.416 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22292.407 grad(E)=0.437 E(BOND)=713.733 E(ANGL)=246.056 | | E(DIHE)=2811.446 E(IMPR)=58.323 E(VDW )=1938.082 E(ELEC)=-28120.442 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=55.406 | | 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= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-22292.654 grad(E)=0.642 E(BOND)=713.834 E(ANGL)=245.851 | | E(DIHE)=2811.429 E(IMPR)=58.500 E(VDW )=1938.750 E(ELEC)=-28121.377 | | E(HARM)=0.000 E(CDIH)=4.962 E(NCS )=0.000 E(NOE )=55.398 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22293.297 grad(E)=0.852 E(BOND)=714.174 E(ANGL)=245.167 | | E(DIHE)=2811.475 E(IMPR)=58.904 E(VDW )=1939.901 E(ELEC)=-28123.324 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=55.374 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-22293.392 grad(E)=0.604 E(BOND)=714.036 E(ANGL)=245.317 | | E(DIHE)=2811.462 E(IMPR)=58.621 E(VDW )=1939.593 E(ELEC)=-28122.813 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=55.380 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-22294.248 grad(E)=0.436 E(BOND)=714.190 E(ANGL)=245.006 | | E(DIHE)=2811.479 E(IMPR)=58.702 E(VDW )=1940.286 E(ELEC)=-28124.364 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=55.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-22294.339 grad(E)=0.571 E(BOND)=714.343 E(ANGL)=244.921 | | E(DIHE)=2811.490 E(IMPR)=58.877 E(VDW )=1940.605 E(ELEC)=-28125.060 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=55.376 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-22295.014 grad(E)=0.737 E(BOND)=714.668 E(ANGL)=245.044 | | E(DIHE)=2811.495 E(IMPR)=59.170 E(VDW )=1941.439 E(ELEC)=-28127.254 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=55.382 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-22295.042 grad(E)=0.607 E(BOND)=714.583 E(ANGL)=245.004 | | E(DIHE)=2811.493 E(IMPR)=59.037 E(VDW )=1941.298 E(ELEC)=-28126.891 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=55.381 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22295.737 grad(E)=0.548 E(BOND)=714.789 E(ANGL)=245.145 | | E(DIHE)=2811.539 E(IMPR)=58.890 E(VDW )=1941.902 E(ELEC)=-28128.374 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=55.371 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-22295.737 grad(E)=0.542 E(BOND)=714.785 E(ANGL)=245.142 | | E(DIHE)=2811.538 E(IMPR)=58.887 E(VDW )=1941.895 E(ELEC)=-28128.357 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=55.371 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22296.484 grad(E)=0.384 E(BOND)=714.835 E(ANGL)=244.927 | | E(DIHE)=2811.537 E(IMPR)=58.617 E(VDW )=1942.262 E(ELEC)=-28129.047 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=55.334 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-22296.594 grad(E)=0.515 E(BOND)=714.959 E(ANGL)=244.865 | | E(DIHE)=2811.542 E(IMPR)=58.598 E(VDW )=1942.473 E(ELEC)=-28129.429 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=55.314 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-22297.152 grad(E)=0.848 E(BOND)=714.721 E(ANGL)=244.638 | | E(DIHE)=2811.542 E(IMPR)=58.628 E(VDW )=1942.980 E(ELEC)=-28130.081 | | E(HARM)=0.000 E(CDIH)=5.146 E(NCS )=0.000 E(NOE )=55.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-22297.199 grad(E)=0.654 E(BOND)=714.737 E(ANGL)=244.664 | | E(DIHE)=2811.541 E(IMPR)=58.520 E(VDW )=1942.868 E(ELEC)=-28129.941 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=55.282 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-22297.837 grad(E)=0.470 E(BOND)=714.487 E(ANGL)=244.653 | | E(DIHE)=2811.543 E(IMPR)=58.319 E(VDW )=1943.292 E(ELEC)=-28130.540 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=55.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22297.839 grad(E)=0.496 E(BOND)=714.480 E(ANGL)=244.657 | | E(DIHE)=2811.544 E(IMPR)=58.327 E(VDW )=1943.317 E(ELEC)=-28130.574 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=55.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.416 grad(E)=0.357 E(BOND)=714.277 E(ANGL)=244.700 | | E(DIHE)=2811.510 E(IMPR)=58.382 E(VDW )=1943.629 E(ELEC)=-28131.270 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=55.247 | | 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-22298.713 grad(E)=0.501 E(BOND)=714.172 E(ANGL)=244.870 | | E(DIHE)=2811.475 E(IMPR)=58.636 E(VDW )=1944.075 E(ELEC)=-28132.231 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=55.232 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-22299.317 grad(E)=0.757 E(BOND)=714.188 E(ANGL)=244.969 | | E(DIHE)=2811.557 E(IMPR)=58.755 E(VDW )=1944.722 E(ELEC)=-28133.821 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=55.223 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-22299.380 grad(E)=0.566 E(BOND)=714.134 E(ANGL)=244.915 | | E(DIHE)=2811.534 E(IMPR)=58.612 E(VDW )=1944.566 E(ELEC)=-28133.449 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=55.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22299.855 grad(E)=0.727 E(BOND)=714.047 E(ANGL)=244.804 | | E(DIHE)=2811.556 E(IMPR)=58.711 E(VDW )=1944.986 E(ELEC)=-28134.312 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=55.240 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-22299.898 grad(E)=0.550 E(BOND)=714.040 E(ANGL)=244.811 | | E(DIHE)=2811.550 E(IMPR)=58.588 E(VDW )=1944.890 E(ELEC)=-28134.119 | | E(HARM)=0.000 E(CDIH)=5.106 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22300.548 grad(E)=0.373 E(BOND)=713.831 E(ANGL)=244.688 | | E(DIHE)=2811.504 E(IMPR)=58.500 E(VDW )=1945.171 E(ELEC)=-28134.590 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=55.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-22300.631 grad(E)=0.487 E(BOND)=713.796 E(ANGL)=244.672 | | E(DIHE)=2811.485 E(IMPR)=58.570 E(VDW )=1945.318 E(ELEC)=-28134.826 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=55.271 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-22301.251 grad(E)=0.578 E(BOND)=713.693 E(ANGL)=244.683 | | E(DIHE)=2811.499 E(IMPR)=58.566 E(VDW )=1945.725 E(ELEC)=-28135.750 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=55.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.254 grad(E)=0.621 E(BOND)=713.696 E(ANGL)=244.691 | | E(DIHE)=2811.501 E(IMPR)=58.589 E(VDW )=1945.758 E(ELEC)=-28135.821 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=55.296 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-22301.755 grad(E)=0.549 E(BOND)=714.102 E(ANGL)=244.749 | | E(DIHE)=2811.551 E(IMPR)=58.560 E(VDW )=1946.178 E(ELEC)=-28137.232 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=55.310 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-22301.775 grad(E)=0.450 E(BOND)=714.016 E(ANGL)=244.726 | | E(DIHE)=2811.542 E(IMPR)=58.501 E(VDW )=1946.108 E(ELEC)=-28137.003 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=55.307 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22302.229 grad(E)=0.331 E(BOND)=714.318 E(ANGL)=244.625 | | E(DIHE)=2811.566 E(IMPR)=58.434 E(VDW )=1946.225 E(ELEC)=-28137.760 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=55.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0003 ----------------------- | Etotal =-22302.558 grad(E)=0.443 E(BOND)=715.085 E(ANGL)=244.562 | | E(DIHE)=2811.614 E(IMPR)=58.446 E(VDW )=1946.452 E(ELEC)=-28139.150 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=55.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0004 ----------------------- | Etotal =-22303.194 grad(E)=0.663 E(BOND)=715.133 E(ANGL)=244.450 | | E(DIHE)=2811.665 E(IMPR)=58.422 E(VDW )=1946.718 E(ELEC)=-28139.898 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-22303.211 grad(E)=0.566 E(BOND)=715.096 E(ANGL)=244.447 | | E(DIHE)=2811.656 E(IMPR)=58.373 E(VDW )=1946.679 E(ELEC)=-28139.794 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=55.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-22303.637 grad(E)=0.712 E(BOND)=715.054 E(ANGL)=244.446 | | E(DIHE)=2811.661 E(IMPR)=58.381 E(VDW )=1946.938 E(ELEC)=-28140.362 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=55.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-22303.696 grad(E)=0.509 E(BOND)=715.031 E(ANGL)=244.426 | | E(DIHE)=2811.659 E(IMPR)=58.270 E(VDW )=1946.869 E(ELEC)=-28140.217 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=55.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-22304.236 grad(E)=0.359 E(BOND)=714.960 E(ANGL)=244.404 | | E(DIHE)=2811.654 E(IMPR)=58.158 E(VDW )=1947.041 E(ELEC)=-28140.758 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=55.259 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-22304.315 grad(E)=0.482 E(BOND)=714.978 E(ANGL)=244.426 | | E(DIHE)=2811.655 E(IMPR)=58.212 E(VDW )=1947.141 E(ELEC)=-28141.056 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=55.271 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-22304.797 grad(E)=0.621 E(BOND)=715.038 E(ANGL)=244.416 | | E(DIHE)=2811.674 E(IMPR)=58.338 E(VDW )=1947.397 E(ELEC)=-28142.112 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=55.317 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-22304.805 grad(E)=0.548 E(BOND)=715.018 E(ANGL)=244.408 | | E(DIHE)=2811.671 E(IMPR)=58.286 E(VDW )=1947.367 E(ELEC)=-28141.993 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=55.311 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.290 grad(E)=0.467 E(BOND)=714.965 E(ANGL)=244.398 | | E(DIHE)=2811.691 E(IMPR)=58.388 E(VDW )=1947.590 E(ELEC)=-28142.819 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=55.345 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22305.290 grad(E)=0.463 E(BOND)=714.965 E(ANGL)=244.398 | | E(DIHE)=2811.690 E(IMPR)=58.384 E(VDW )=1947.588 E(ELEC)=-28142.812 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=55.345 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.803 grad(E)=0.314 E(BOND)=714.612 E(ANGL)=244.348 | | E(DIHE)=2811.670 E(IMPR)=58.371 E(VDW )=1947.758 E(ELEC)=-28143.021 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=55.356 | | 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= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-22305.952 grad(E)=0.425 E(BOND)=714.402 E(ANGL)=244.371 | | E(DIHE)=2811.658 E(IMPR)=58.474 E(VDW )=1947.918 E(ELEC)=-28143.208 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=55.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-22306.419 grad(E)=0.577 E(BOND)=714.183 E(ANGL)=244.213 | | E(DIHE)=2811.660 E(IMPR)=58.443 E(VDW )=1948.181 E(ELEC)=-28143.532 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=55.379 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-22306.432 grad(E)=0.493 E(BOND)=714.195 E(ANGL)=244.223 | | E(DIHE)=2811.659 E(IMPR)=58.402 E(VDW )=1948.143 E(ELEC)=-28143.487 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=55.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-22306.909 grad(E)=0.443 E(BOND)=714.350 E(ANGL)=244.220 | | E(DIHE)=2811.622 E(IMPR)=58.207 E(VDW )=1948.330 E(ELEC)=-28144.101 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=55.375 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22306.909 grad(E)=0.441 E(BOND)=714.348 E(ANGL)=244.220 | | E(DIHE)=2811.623 E(IMPR)=58.207 E(VDW )=1948.329 E(ELEC)=-28144.098 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=55.375 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22307.399 grad(E)=0.376 E(BOND)=714.604 E(ANGL)=244.379 | | E(DIHE)=2811.617 E(IMPR)=58.107 E(VDW )=1948.362 E(ELEC)=-28144.910 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=55.353 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-22307.442 grad(E)=0.495 E(BOND)=714.747 E(ANGL)=244.468 | | E(DIHE)=2811.617 E(IMPR)=58.146 E(VDW )=1948.378 E(ELEC)=-28145.233 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=55.344 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22307.761 grad(E)=0.689 E(BOND)=715.184 E(ANGL)=244.617 | | E(DIHE)=2811.587 E(IMPR)=58.290 E(VDW )=1948.376 E(ELEC)=-28146.202 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=55.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-22307.822 grad(E)=0.472 E(BOND)=715.032 E(ANGL)=244.558 | | E(DIHE)=2811.595 E(IMPR)=58.145 E(VDW )=1948.375 E(ELEC)=-28145.926 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=55.314 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22308.273 grad(E)=0.330 E(BOND)=715.210 E(ANGL)=244.364 | | E(DIHE)=2811.543 E(IMPR)=58.192 E(VDW )=1948.356 E(ELEC)=-28146.312 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=55.281 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-22308.323 grad(E)=0.430 E(BOND)=715.333 E(ANGL)=244.299 | | E(DIHE)=2811.521 E(IMPR)=58.298 E(VDW )=1948.350 E(ELEC)=-28146.490 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=55.266 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-22308.789 grad(E)=0.445 E(BOND)=715.479 E(ANGL)=243.903 | | E(DIHE)=2811.505 E(IMPR)=58.309 E(VDW )=1948.323 E(ELEC)=-28146.686 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=55.232 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-22308.794 grad(E)=0.498 E(BOND)=715.511 E(ANGL)=243.862 | | E(DIHE)=2811.503 E(IMPR)=58.339 E(VDW )=1948.320 E(ELEC)=-28146.711 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=55.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.149 grad(E)=0.560 E(BOND)=715.680 E(ANGL)=243.741 | | E(DIHE)=2811.506 E(IMPR)=58.337 E(VDW )=1948.251 E(ELEC)=-28147.032 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=55.195 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22309.172 grad(E)=0.438 E(BOND)=715.630 E(ANGL)=243.756 | | E(DIHE)=2811.505 E(IMPR)=58.273 E(VDW )=1948.264 E(ELEC)=-28146.969 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=55.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.614 grad(E)=0.293 E(BOND)=715.607 E(ANGL)=243.969 | | E(DIHE)=2811.494 E(IMPR)=58.146 E(VDW )=1948.177 E(ELEC)=-28147.316 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=55.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-22309.767 grad(E)=0.386 E(BOND)=715.694 E(ANGL)=244.255 | | E(DIHE)=2811.485 E(IMPR)=58.123 E(VDW )=1948.093 E(ELEC)=-28147.671 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=55.170 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-22310.278 grad(E)=0.444 E(BOND)=715.597 E(ANGL)=244.431 | | E(DIHE)=2811.452 E(IMPR)=58.088 E(VDW )=1947.876 E(ELEC)=-28147.934 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=55.148 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-22310.284 grad(E)=0.496 E(BOND)=715.603 E(ANGL)=244.463 | | E(DIHE)=2811.449 E(IMPR)=58.108 E(VDW )=1947.851 E(ELEC)=-28147.965 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=55.145 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-22310.456 grad(E)=0.779 E(BOND)=715.471 E(ANGL)=244.483 | | E(DIHE)=2811.443 E(IMPR)=58.296 E(VDW )=1947.568 E(ELEC)=-28147.910 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=55.115 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-22310.595 grad(E)=0.426 E(BOND)=715.492 E(ANGL)=244.455 | | E(DIHE)=2811.444 E(IMPR)=58.070 E(VDW )=1947.679 E(ELEC)=-28147.933 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0001 ----------------------- | Etotal =-22310.953 grad(E)=0.294 E(BOND)=715.237 E(ANGL)=244.328 | | E(DIHE)=2811.474 E(IMPR)=58.033 E(VDW )=1947.513 E(ELEC)=-28147.734 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=55.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-22311.110 grad(E)=0.396 E(BOND)=715.015 E(ANGL)=244.228 | | E(DIHE)=2811.518 E(IMPR)=58.107 E(VDW )=1947.314 E(ELEC)=-28147.487 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=55.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-22311.581 grad(E)=0.380 E(BOND)=714.790 E(ANGL)=244.383 | | E(DIHE)=2811.559 E(IMPR)=58.132 E(VDW )=1946.919 E(ELEC)=-28147.473 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=55.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22311.583 grad(E)=0.405 E(BOND)=714.783 E(ANGL)=244.400 | | E(DIHE)=2811.563 E(IMPR)=58.148 E(VDW )=1946.891 E(ELEC)=-28147.472 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.914 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.294 E(NOE)= 4.320 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.943 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.233 E(NOE)= 2.709 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.224 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.264 E(NOE)= 3.492 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 6 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.935 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.135 E(NOE)= 0.906 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.933 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.956 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.156 E(NOE)= 1.210 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 3.000 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.140 E(NOE)= 0.976 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.914 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.294 E(NOE)= 4.320 ========== 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 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.805 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.155 E(NOE)= 1.205 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.413 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.173 E(NOE)= 1.490 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.922 ========== spectrum 1 restraint 91 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.226 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.363 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.153 E(NOE)= 1.176 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.590 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 113 ========== set-i-atoms 53 CYS HB1 set-j-atoms 54 ARG HN R= 3.831 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.642 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.490 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.190 E(NOE)= 1.813 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.224 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.264 E(NOE)= 3.492 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.520 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.447 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.177 E(NOE)= 1.574 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.358 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.188 E(NOE)= 1.770 ========== spectrum 1 restraint 241 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.152 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.162 E(NOE)= 1.319 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 419 ========== set-i-atoms 46 THR HN set-j-atoms 77 THR HG21 77 THR HG22 77 THR HG23 R= 4.618 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.108 E(NOE)= 0.579 ========== spectrum 1 restraint 538 ========== set-i-atoms 24 VAL HG21 24 VAL HG22 24 VAL HG23 set-j-atoms 28 ASN HD22 R= 7.807 NOE= 0.00 (- 0.00/+ 7.69) Delta= -0.117 E(NOE)= 0.680 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.503 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.544 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.636 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 767 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.207 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.167 E(NOE)= 1.393 ========== spectrum 1 restraint 1268 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 3.960 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.150 E(NOE)= 1.131 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 33 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 33 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.275036E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.404 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.596 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.671 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.670786 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.402 1.458 -0.056 0.795 250.000 ( 17 C | 18 N ) 1.276 1.329 -0.053 0.712 250.000 ( 21 N | 21 CA ) 1.406 1.458 -0.052 0.684 250.000 ( 77 N | 77 CA ) 1.404 1.458 -0.054 0.722 250.000 ( 76 C | 77 N ) 1.266 1.329 -0.063 0.986 250.000 ( 97 N | 97 CA ) 1.400 1.458 -0.058 0.836 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189745E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 31 HN | 31 N | 31 CA ) 114.018 119.237 -5.218 0.415 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.554 109.283 -5.729 0.500 50.000 ( 38 CA | 38 CB | 38 HB2 ) 104.111 109.283 -5.172 0.407 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.960 108.693 5.267 0.422 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.077 109.500 -6.423 0.628 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.750 120.002 -5.252 0.420 50.000 ( 74 N | 74 CA | 74 HA ) 114.026 108.051 5.975 0.544 50.000 ( 77 N | 77 CA | 77 CB ) 106.481 111.488 -5.006 1.909 250.000 ( 77 CA | 77 CB | 77 HB ) 102.535 108.278 -5.742 0.502 50.000 ( 80 HN | 80 N | 80 CA ) 113.390 119.237 -5.847 0.521 50.000 ( 94 CA | 94 CB | 94 HB ) 103.096 108.278 -5.182 0.409 50.000 ( 97 HN | 97 N | 97 CA ) 113.400 119.237 -5.836 0.519 50.000 ( 100 N | 100 CA | 100 HA ) 101.261 108.051 -6.790 0.702 50.000 ( 105 CA | 105 CB | 105 HB2 ) 104.019 109.283 -5.264 0.422 50.000 ( 121 HN | 121 N | 121 CA ) 111.733 119.237 -7.504 0.858 50.000 ( 121 CA | 121 CB | 121 HB1 ) 114.482 109.283 5.199 0.412 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.511 109.283 -8.772 1.172 50.000 ( 120 C | 121 N | 121 HN ) 124.482 119.249 5.233 0.417 50.000 ( 123 HN | 123 N | 123 CA ) 113.242 119.237 -5.995 0.547 50.000 ( 123 CB | 123 CG | 123 HG ) 101.128 109.249 -8.121 1.004 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.050 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04984 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 171.328 180.000 8.672 2.291 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 174.361 180.000 5.639 0.969 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 173.133 180.000 6.867 1.436 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 172.823 180.000 7.177 1.569 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -173.211 180.000 -6.789 1.404 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 174.887 180.000 5.113 0.796 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.977 180.000 -5.023 0.769 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.492 180.000 5.508 0.924 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.119 180.000 5.881 1.054 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 174.176 180.000 5.824 1.033 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.743 180.000 -5.257 0.842 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.036 180.000 5.964 1.084 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -172.404 180.000 -7.596 1.758 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.856 180.000 -6.144 1.150 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.186 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18627 (real) X-PLOR> evaluate ($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 false X-PLOR> if ($v_cdih > 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_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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 SELRPN: 4026 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5986 SELRPN: 1960 atoms have been selected out of 5986 SELRPN: 1960 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 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 5986 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12078 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22481.848 grad(E)=2.608 E(BOND)=714.783 E(ANGL)=130.071 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.891 E(ELEC)=-28147.472 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3460 ----------------------- | Etotal =-1660.379 grad(E)=100.153 E(BOND)=7958.735 E(ANGL)=13501.097 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=2503.787 E(ELEC)=-28497.875 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22481.967 grad(E)=2.613 E(BOND)=715.395 E(ANGL)=130.454 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.827 E(ELEC)=-28148.521 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22482.172 grad(E)=2.610 E(BOND)=715.545 E(ANGL)=130.313 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.744 E(ELEC)=-28148.652 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-22482.396 grad(E)=2.618 E(BOND)=716.129 E(ANGL)=130.028 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.557 E(ELEC)=-28148.987 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22483.065 grad(E)=2.611 E(BOND)=716.195 E(ANGL)=129.845 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.283 E(ELEC)=-28149.266 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-22483.371 grad(E)=2.613 E(BOND)=716.622 E(ANGL)=129.675 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.056 E(ELEC)=-28149.602 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-22483.073 grad(E)=2.689 E(BOND)=717.823 E(ANGL)=132.888 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.127 E(ELEC)=-28153.789 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-22483.627 grad(E)=2.616 E(BOND)=716.973 E(ANGL)=130.754 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.065 E(ELEC)=-28151.296 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22483.891 grad(E)=2.607 E(BOND)=714.688 E(ANGL)=130.091 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.925 E(ELEC)=-28148.472 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22483.891 grad(E)=2.608 E(BOND)=714.615 E(ANGL)=130.072 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.921 E(ELEC)=-28148.376 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-22484.034 grad(E)=2.607 E(BOND)=714.478 E(ANGL)=130.044 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.909 E(ELEC)=-28148.343 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0046 ----------------------- | Etotal =-22484.704 grad(E)=2.624 E(BOND)=713.623 E(ANGL)=129.891 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.915 E(ELEC)=-28148.010 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-22485.135 grad(E)=2.640 E(BOND)=715.800 E(ANGL)=131.272 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.291 E(ELEC)=-28152.376 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 15 ------ stepsize= -0.0002 ----------------------- | Etotal =-22485.229 grad(E)=2.619 E(BOND)=715.088 E(ANGL)=130.737 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.154 E(ELEC)=-28151.086 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-22485.532 grad(E)=2.608 E(BOND)=715.160 E(ANGL)=130.020 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.139 E(ELEC)=-28150.729 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22485.542 grad(E)=2.606 E(BOND)=715.115 E(ANGL)=130.113 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.136 E(ELEC)=-28150.784 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-22485.625 grad(E)=2.606 E(BOND)=715.242 E(ANGL)=130.036 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1946.054 E(ELEC)=-28150.834 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 19 ------ stepsize= 0.0040 ----------------------- | Etotal =-22486.054 grad(E)=2.622 E(BOND)=716.541 E(ANGL)=129.459 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.349 E(ELEC)=-28151.280 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 20 ------ stepsize= 0.0010 ----------------------- | Etotal =-22486.072 grad(E)=2.630 E(BOND)=716.919 E(ANGL)=129.344 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1945.180 E(ELEC)=-28151.393 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-22486.619 grad(E)=2.615 E(BOND)=719.955 E(ANGL)=130.040 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1944.373 E(ELEC)=-28154.863 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22486.619 grad(E)=2.615 E(BOND)=720.051 E(ANGL)=130.069 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1944.351 E(ELEC)=-28154.967 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-22486.937 grad(E)=2.607 E(BOND)=718.363 E(ANGL)=129.915 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1943.826 E(ELEC)=-28152.919 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22486.996 grad(E)=2.608 E(BOND)=717.378 E(ANGL)=129.827 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1943.498 E(ELEC)=-28151.577 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-22487.149 grad(E)=2.609 E(BOND)=714.998 E(ANGL)=130.105 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1943.072 E(ELEC)=-28149.201 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-22487.154 grad(E)=2.611 E(BOND)=714.490 E(ANGL)=130.177 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1942.979 E(ELEC)=-28148.678 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-22487.313 grad(E)=2.609 E(BOND)=712.274 E(ANGL)=130.513 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1942.444 E(ELEC)=-28146.421 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-22487.313 grad(E)=2.609 E(BOND)=712.266 E(ANGL)=130.514 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1942.441 E(ELEC)=-28146.412 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-22487.537 grad(E)=2.608 E(BOND)=711.850 E(ANGL)=130.369 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1942.035 E(ELEC)=-28145.669 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 30 ------ stepsize= 0.0015 ----------------------- | Etotal =-22487.799 grad(E)=2.618 E(BOND)=710.935 E(ANGL)=130.039 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1940.960 E(ELEC)=-28143.611 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-22488.331 grad(E)=2.610 E(BOND)=713.616 E(ANGL)=130.444 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1939.669 E(ELEC)=-28145.938 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22488.335 grad(E)=2.611 E(BOND)=713.917 E(ANGL)=130.497 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1939.545 E(ELEC)=-28146.172 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-22488.130 grad(E)=2.643 E(BOND)=715.000 E(ANGL)=129.572 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1939.020 E(ELEC)=-28145.600 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22488.422 grad(E)=2.607 E(BOND)=714.260 E(ANGL)=130.055 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1939.356 E(ELEC)=-28145.970 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22488.483 grad(E)=2.606 E(BOND)=714.722 E(ANGL)=130.007 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1939.317 E(ELEC)=-28146.406 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 36 ------ stepsize= 0.0026 ----------------------- | Etotal =-22488.762 grad(E)=2.612 E(BOND)=719.083 E(ANGL)=129.603 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1938.992 E(ELEC)=-28150.318 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-22489.172 grad(E)=2.611 E(BOND)=720.603 E(ANGL)=130.057 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1938.688 E(ELEC)=-28152.398 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-22489.210 grad(E)=2.616 E(BOND)=721.286 E(ANGL)=130.281 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1938.582 E(ELEC)=-28153.236 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-22489.074 grad(E)=2.643 E(BOND)=715.801 E(ANGL)=128.920 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1937.819 E(ELEC)=-28145.492 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-22489.404 grad(E)=2.608 E(BOND)=718.822 E(ANGL)=129.545 | | E(DIHE)=2811.563 E(IMPR)=2.212 E(VDW )=1938.233 E(ELEC)=-28149.881 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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 | ------------------------------------------------------------------------------- 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 5986 X-PLOR> vector do (refx=x) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 829545 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 =-24738.654 grad(E)=2.401 E(BOND)=718.822 E(ANGL)=129.545 | | E(DIHE)=562.313 E(IMPR)=2.212 E(VDW )=1938.233 E(ELEC)=-28149.881 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=55.032 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24747.869 grad(E)=2.060 E(BOND)=714.753 E(ANGL)=130.352 | | E(DIHE)=562.476 E(IMPR)=2.299 E(VDW )=1936.525 E(ELEC)=-28153.295 | | E(HARM)=0.009 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=54.842 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24771.087 grad(E)=2.375 E(BOND)=708.811 E(ANGL)=141.130 | | E(DIHE)=563.524 E(IMPR)=2.956 E(VDW )=1927.759 E(ELEC)=-28171.608 | | E(HARM)=0.373 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=53.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24802.297 grad(E)=1.920 E(BOND)=698.687 E(ANGL)=158.750 | | E(DIHE)=563.745 E(IMPR)=4.975 E(VDW )=1918.194 E(ELEC)=-28198.518 | | E(HARM)=1.654 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=47.078 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24802.313 grad(E)=1.873 E(BOND)=698.427 E(ANGL)=158.223 | | E(DIHE)=563.738 E(IMPR)=4.919 E(VDW )=1918.387 E(ELEC)=-28197.928 | | E(HARM)=1.614 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=47.216 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24828.404 grad(E)=1.521 E(BOND)=694.661 E(ANGL)=164.014 | | E(DIHE)=564.639 E(IMPR)=7.293 E(VDW )=1908.242 E(ELEC)=-28215.966 | | E(HARM)=3.004 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=43.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24833.214 grad(E)=2.136 E(BOND)=698.458 E(ANGL)=170.884 | | E(DIHE)=565.336 E(IMPR)=9.265 E(VDW )=1902.227 E(ELEC)=-28227.768 | | E(HARM)=4.315 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=40.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24844.433 grad(E)=2.645 E(BOND)=711.084 E(ANGL)=179.959 | | E(DIHE)=566.364 E(IMPR)=15.203 E(VDW )=1886.299 E(ELEC)=-28254.731 | | E(HARM)=8.514 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=37.201 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24852.094 grad(E)=1.467 E(BOND)=697.602 E(ANGL)=174.764 | | E(DIHE)=565.926 E(IMPR)=12.675 E(VDW )=1892.070 E(ELEC)=-28244.344 | | E(HARM)=6.631 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=38.504 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24865.208 grad(E)=1.083 E(BOND)=697.388 E(ANGL)=173.391 | | E(DIHE)=566.068 E(IMPR)=14.152 E(VDW )=1888.579 E(ELEC)=-28253.151 | | E(HARM)=7.677 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=37.831 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-24868.406 grad(E)=1.512 E(BOND)=701.328 E(ANGL)=173.934 | | E(DIHE)=566.206 E(IMPR)=15.458 E(VDW )=1885.996 E(ELEC)=-28260.185 | | E(HARM)=8.683 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=37.333 | | 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= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-24876.821 grad(E)=1.967 E(BOND)=704.631 E(ANGL)=176.292 | | E(DIHE)=566.693 E(IMPR)=18.739 E(VDW )=1883.274 E(ELEC)=-28276.657 | | E(HARM)=11.456 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=35.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-24879.370 grad(E)=1.247 E(BOND)=699.972 E(ANGL)=174.437 | | E(DIHE)=566.516 E(IMPR)=17.604 E(VDW )=1884.043 E(ELEC)=-28271.280 | | E(HARM)=10.449 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=36.237 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24889.526 grad(E)=0.968 E(BOND)=697.181 E(ANGL)=175.626 | | E(DIHE)=566.534 E(IMPR)=19.164 E(VDW )=1883.789 E(ELEC)=-28281.599 | | E(HARM)=11.955 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=35.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24891.019 grad(E)=1.334 E(BOND)=698.285 E(ANGL)=177.215 | | E(DIHE)=566.560 E(IMPR)=20.097 E(VDW )=1883.771 E(ELEC)=-28287.391 | | E(HARM)=12.912 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=35.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24899.210 grad(E)=1.534 E(BOND)=695.544 E(ANGL)=178.337 | | E(DIHE)=566.795 E(IMPR)=22.509 E(VDW )=1884.127 E(ELEC)=-28300.406 | | E(HARM)=15.876 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=35.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24899.990 grad(E)=1.158 E(BOND)=694.426 E(ANGL)=177.521 | | E(DIHE)=566.735 E(IMPR)=21.932 E(VDW )=1883.975 E(ELEC)=-28297.440 | | E(HARM)=15.136 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=35.243 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24908.809 grad(E)=0.929 E(BOND)=691.552 E(ANGL)=176.839 | | E(DIHE)=566.948 E(IMPR)=23.269 E(VDW )=1883.896 E(ELEC)=-28305.348 | | E(HARM)=17.077 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=34.882 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24909.683 grad(E)=1.193 E(BOND)=691.967 E(ANGL)=177.193 | | E(DIHE)=567.044 E(IMPR)=23.865 E(VDW )=1883.944 E(ELEC)=-28308.665 | | E(HARM)=17.977 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=34.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24916.583 grad(E)=1.428 E(BOND)=694.382 E(ANGL)=181.194 | | E(DIHE)=567.495 E(IMPR)=26.228 E(VDW )=1881.967 E(ELEC)=-28325.743 | | E(HARM)=21.524 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=33.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24917.249 grad(E)=1.056 E(BOND)=692.279 E(ANGL)=179.866 | | E(DIHE)=567.385 E(IMPR)=25.666 E(VDW )=1882.371 E(ELEC)=-28321.848 | | E(HARM)=20.659 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=33.972 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24924.680 grad(E)=0.820 E(BOND)=691.106 E(ANGL)=182.311 | | E(DIHE)=567.807 E(IMPR)=26.902 E(VDW )=1879.881 E(ELEC)=-28331.707 | | E(HARM)=22.962 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=33.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24925.371 grad(E)=1.067 E(BOND)=692.045 E(ANGL)=183.841 | | E(DIHE)=567.987 E(IMPR)=27.435 E(VDW )=1878.928 E(ELEC)=-28335.746 | | E(HARM)=23.983 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=33.791 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24931.887 grad(E)=1.223 E(BOND)=694.841 E(ANGL)=186.460 | | E(DIHE)=568.536 E(IMPR)=28.469 E(VDW )=1874.730 E(ELEC)=-28348.035 | | E(HARM)=27.241 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=33.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24932.139 grad(E)=1.013 E(BOND)=693.517 E(ANGL)=185.765 | | E(DIHE)=568.443 E(IMPR)=28.289 E(VDW )=1875.374 E(ELEC)=-28346.044 | | E(HARM)=26.674 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=33.666 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24937.993 grad(E)=0.991 E(BOND)=693.455 E(ANGL)=188.174 | | E(DIHE)=569.085 E(IMPR)=28.975 E(VDW )=1872.078 E(ELEC)=-28354.770 | | E(HARM)=29.322 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=33.854 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24938.010 grad(E)=0.940 E(BOND)=693.253 E(ANGL)=187.983 | | E(DIHE)=569.051 E(IMPR)=28.937 E(VDW )=1872.239 E(ELEC)=-28354.321 | | E(HARM)=29.177 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=33.842 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24943.251 grad(E)=0.785 E(BOND)=689.940 E(ANGL)=192.211 | | E(DIHE)=569.575 E(IMPR)=29.703 E(VDW )=1870.331 E(ELEC)=-28362.001 | | E(HARM)=31.659 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=33.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24943.257 grad(E)=0.810 E(BOND)=689.933 E(ANGL)=192.396 | | E(DIHE)=569.594 E(IMPR)=29.731 E(VDW )=1870.270 E(ELEC)=-28362.268 | | E(HARM)=31.750 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=33.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24947.190 grad(E)=0.824 E(BOND)=688.686 E(ANGL)=195.150 | | E(DIHE)=569.901 E(IMPR)=30.242 E(VDW )=1868.915 E(ELEC)=-28368.648 | | E(HARM)=33.593 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=33.180 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24947.192 grad(E)=0.842 E(BOND)=688.716 E(ANGL)=195.230 | | E(DIHE)=569.908 E(IMPR)=30.255 E(VDW )=1868.886 E(ELEC)=-28368.791 | | E(HARM)=33.636 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=33.174 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24951.280 grad(E)=0.687 E(BOND)=688.186 E(ANGL)=195.226 | | E(DIHE)=570.218 E(IMPR)=30.534 E(VDW )=1867.782 E(ELEC)=-28373.769 | | E(HARM)=35.370 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=33.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24951.285 grad(E)=0.710 E(BOND)=688.253 E(ANGL)=195.262 | | E(DIHE)=570.230 E(IMPR)=30.546 E(VDW )=1867.744 E(ELEC)=-28373.956 | | E(HARM)=35.439 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=33.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24954.700 grad(E)=0.685 E(BOND)=688.490 E(ANGL)=195.246 | | E(DIHE)=570.346 E(IMPR)=30.835 E(VDW )=1867.176 E(ELEC)=-28378.461 | | E(HARM)=36.691 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=33.131 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24954.782 grad(E)=0.799 E(BOND)=688.894 E(ANGL)=195.354 | | E(DIHE)=570.369 E(IMPR)=30.892 E(VDW )=1867.084 E(ELEC)=-28379.277 | | E(HARM)=36.931 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=33.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24958.205 grad(E)=0.682 E(BOND)=688.533 E(ANGL)=197.353 | | E(DIHE)=570.460 E(IMPR)=31.503 E(VDW )=1866.150 E(ELEC)=-28385.457 | | E(HARM)=38.566 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=32.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24958.207 grad(E)=0.668 E(BOND)=688.495 E(ANGL)=197.298 | | E(DIHE)=570.458 E(IMPR)=31.490 E(VDW )=1866.167 E(ELEC)=-28385.331 | | E(HARM)=38.531 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=32.748 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24961.150 grad(E)=0.600 E(BOND)=688.017 E(ANGL)=197.802 | | E(DIHE)=570.653 E(IMPR)=31.933 E(VDW )=1865.573 E(ELEC)=-28389.047 | | E(HARM)=39.631 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=32.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-24961.325 grad(E)=0.753 E(BOND)=688.334 E(ANGL)=198.108 | | E(DIHE)=570.716 E(IMPR)=32.078 E(VDW )=1865.407 E(ELEC)=-28390.200 | | E(HARM)=39.993 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=32.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24964.307 grad(E)=0.667 E(BOND)=688.555 E(ANGL)=198.579 | | E(DIHE)=570.957 E(IMPR)=32.555 E(VDW )=1864.249 E(ELEC)=-28394.342 | | E(HARM)=41.391 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=31.965 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25005.698 grad(E)=0.721 E(BOND)=688.555 E(ANGL)=198.579 | | E(DIHE)=570.957 E(IMPR)=32.555 E(VDW )=1864.249 E(ELEC)=-28394.342 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=31.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-25002.480 grad(E)=1.922 E(BOND)=691.275 E(ANGL)=202.417 | | E(DIHE)=571.103 E(IMPR)=33.575 E(VDW )=1862.236 E(ELEC)=-28398.267 | | E(HARM)=0.083 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=32.329 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-25007.567 grad(E)=0.588 E(BOND)=687.265 E(ANGL)=199.613 | | E(DIHE)=571.005 E(IMPR)=32.930 E(VDW )=1863.477 E(ELEC)=-28395.814 | | E(HARM)=0.012 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=32.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-25009.330 grad(E)=0.402 E(BOND)=686.596 E(ANGL)=200.660 | | E(DIHE)=571.069 E(IMPR)=33.480 E(VDW )=1862.991 E(ELEC)=-28398.041 | | E(HARM)=0.041 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=31.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-25009.690 grad(E)=0.543 E(BOND)=686.615 E(ANGL)=201.603 | | E(DIHE)=571.116 E(IMPR)=33.872 E(VDW )=1862.664 E(ELEC)=-28399.599 | | E(HARM)=0.076 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=31.852 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-25011.978 grad(E)=0.563 E(BOND)=686.050 E(ANGL)=203.954 | | E(DIHE)=571.292 E(IMPR)=34.980 E(VDW )=1861.605 E(ELEC)=-28403.720 | | E(HARM)=0.193 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=31.598 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25012.154 grad(E)=0.727 E(BOND)=686.183 E(ANGL)=204.952 | | E(DIHE)=571.358 E(IMPR)=35.387 E(VDW )=1861.244 E(ELEC)=-28405.198 | | E(HARM)=0.255 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=31.512 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-25015.031 grad(E)=0.546 E(BOND)=685.240 E(ANGL)=209.805 | | E(DIHE)=571.806 E(IMPR)=37.108 E(VDW )=1859.172 E(ELEC)=-28412.210 | | E(HARM)=0.587 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=31.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-25015.113 grad(E)=0.637 E(BOND)=685.306 E(ANGL)=210.899 | | E(DIHE)=571.897 E(IMPR)=37.461 E(VDW )=1858.776 E(ELEC)=-28413.613 | | E(HARM)=0.674 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=31.376 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-25017.872 grad(E)=0.547 E(BOND)=685.322 E(ANGL)=214.727 | | E(DIHE)=572.208 E(IMPR)=39.134 E(VDW )=1857.285 E(ELEC)=-28420.867 | | E(HARM)=1.157 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=31.209 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-25018.024 grad(E)=0.683 E(BOND)=685.686 E(ANGL)=216.012 | | E(DIHE)=572.303 E(IMPR)=39.646 E(VDW )=1856.865 E(ELEC)=-28423.031 | | E(HARM)=1.333 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=31.163 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-25020.082 grad(E)=0.772 E(BOND)=687.464 E(ANGL)=219.042 | | E(DIHE)=572.766 E(IMPR)=41.652 E(VDW )=1855.682 E(ELEC)=-28431.629 | | E(HARM)=2.249 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=30.795 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-25020.266 grad(E)=0.588 E(BOND)=686.665 E(ANGL)=218.247 | | E(DIHE)=572.661 E(IMPR)=41.195 E(VDW )=1855.928 E(ELEC)=-28429.705 | | E(HARM)=2.018 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-25022.505 grad(E)=0.489 E(BOND)=687.493 E(ANGL)=218.890 | | E(DIHE)=572.879 E(IMPR)=42.114 E(VDW )=1855.686 E(ELEC)=-28434.781 | | E(HARM)=2.611 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-25022.794 grad(E)=0.673 E(BOND)=688.419 E(ANGL)=219.408 | | E(DIHE)=572.994 E(IMPR)=42.594 E(VDW )=1855.588 E(ELEC)=-28437.381 | | E(HARM)=2.958 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=30.615 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-25025.415 grad(E)=0.608 E(BOND)=688.603 E(ANGL)=221.166 | | E(DIHE)=573.195 E(IMPR)=43.679 E(VDW )=1855.802 E(ELEC)=-28444.514 | | E(HARM)=4.107 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=30.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-25025.422 grad(E)=0.636 E(BOND)=688.690 E(ANGL)=221.291 | | E(DIHE)=573.206 E(IMPR)=43.739 E(VDW )=1855.818 E(ELEC)=-28444.901 | | E(HARM)=4.177 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=30.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-25028.233 grad(E)=0.574 E(BOND)=687.290 E(ANGL)=222.020 | | E(DIHE)=573.503 E(IMPR)=44.546 E(VDW )=1856.372 E(ELEC)=-28450.069 | | E(HARM)=5.444 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=30.694 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-25028.330 grad(E)=0.686 E(BOND)=687.306 E(ANGL)=222.298 | | E(DIHE)=573.572 E(IMPR)=44.732 E(VDW )=1856.514 E(ELEC)=-28451.230 | | E(HARM)=5.760 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-25031.195 grad(E)=0.668 E(BOND)=686.426 E(ANGL)=223.154 | | E(DIHE)=573.911 E(IMPR)=45.419 E(VDW )=1857.076 E(ELEC)=-28457.486 | | E(HARM)=7.585 E(CDIH)=2.181 E(NCS )=0.000 E(NOE )=30.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-25031.195 grad(E)=0.659 E(BOND)=686.413 E(ANGL)=223.136 | | E(DIHE)=573.907 E(IMPR)=45.410 E(VDW )=1857.067 E(ELEC)=-28457.403 | | E(HARM)=7.559 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=30.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-25034.130 grad(E)=0.663 E(BOND)=685.688 E(ANGL)=223.875 | | E(DIHE)=574.221 E(IMPR)=45.633 E(VDW )=1856.866 E(ELEC)=-28462.473 | | E(HARM)=9.430 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=30.754 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-25034.176 grad(E)=0.744 E(BOND)=685.811 E(ANGL)=224.051 | | E(DIHE)=574.266 E(IMPR)=45.669 E(VDW )=1856.850 E(ELEC)=-28463.192 | | E(HARM)=9.717 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=30.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-25037.223 grad(E)=0.646 E(BOND)=686.064 E(ANGL)=224.939 | | E(DIHE)=574.673 E(IMPR)=45.826 E(VDW )=1856.126 E(ELEC)=-28469.675 | | E(HARM)=12.106 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=30.868 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-25037.223 grad(E)=0.651 E(BOND)=686.078 E(ANGL)=224.950 | | E(DIHE)=574.676 E(IMPR)=45.827 E(VDW )=1856.122 E(ELEC)=-28469.720 | | E(HARM)=12.123 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=30.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-25039.536 grad(E)=0.572 E(BOND)=687.247 E(ANGL)=226.383 | | E(DIHE)=575.031 E(IMPR)=46.015 E(VDW )=1854.567 E(ELEC)=-28475.402 | | E(HARM)=14.101 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=30.822 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-25039.536 grad(E)=0.570 E(BOND)=687.240 E(ANGL)=226.378 | | E(DIHE)=575.030 E(IMPR)=46.015 E(VDW )=1854.571 E(ELEC)=-28475.387 | | E(HARM)=14.096 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-25041.226 grad(E)=0.497 E(BOND)=687.131 E(ANGL)=227.573 | | E(DIHE)=575.295 E(IMPR)=46.300 E(VDW )=1852.957 E(ELEC)=-28478.885 | | E(HARM)=15.659 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=30.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-25041.230 grad(E)=0.474 E(BOND)=687.087 E(ANGL)=227.500 | | E(DIHE)=575.283 E(IMPR)=46.286 E(VDW )=1853.031 E(ELEC)=-28478.722 | | E(HARM)=15.583 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=30.842 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-25042.354 grad(E)=0.448 E(BOND)=686.652 E(ANGL)=228.958 | | E(DIHE)=575.493 E(IMPR)=46.471 E(VDW )=1851.774 E(ELEC)=-28480.793 | | E(HARM)=16.572 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=30.704 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-25042.356 grad(E)=0.432 E(BOND)=686.641 E(ANGL)=228.899 | | E(DIHE)=575.486 E(IMPR)=46.464 E(VDW )=1851.817 E(ELEC)=-28480.720 | | E(HARM)=16.537 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=30.709 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-25043.555 grad(E)=0.323 E(BOND)=685.839 E(ANGL)=230.366 | | E(DIHE)=575.603 E(IMPR)=46.679 E(VDW )=1850.658 E(ELEC)=-28482.367 | | E(HARM)=17.273 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=30.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25043.665 grad(E)=0.416 E(BOND)=685.719 E(ANGL)=231.063 | | E(DIHE)=575.652 E(IMPR)=46.772 E(VDW )=1850.195 E(ELEC)=-28483.044 | | E(HARM)=17.589 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=30.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-25044.376 grad(E)=0.586 E(BOND)=684.777 E(ANGL)=232.787 | | E(DIHE)=575.870 E(IMPR)=47.129 E(VDW )=1849.295 E(ELEC)=-28485.085 | | E(HARM)=18.470 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=30.479 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-25044.525 grad(E)=0.401 E(BOND)=684.816 E(ANGL)=232.213 | | E(DIHE)=575.804 E(IMPR)=47.020 E(VDW )=1849.551 E(ELEC)=-28484.482 | | E(HARM)=18.202 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=30.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-25045.576 grad(E)=0.310 E(BOND)=684.173 E(ANGL)=233.015 | | E(DIHE)=575.903 E(IMPR)=47.376 E(VDW )=1849.001 E(ELEC)=-28486.194 | | E(HARM)=18.731 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=30.553 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-25045.696 grad(E)=0.414 E(BOND)=684.064 E(ANGL)=233.493 | | E(DIHE)=575.952 E(IMPR)=47.552 E(VDW )=1848.754 E(ELEC)=-28487.012 | | E(HARM)=18.997 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=30.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-25046.413 grad(E)=0.537 E(BOND)=685.181 E(ANGL)=233.694 | | E(DIHE)=576.009 E(IMPR)=48.098 E(VDW )=1847.877 E(ELEC)=-28489.630 | | E(HARM)=19.740 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=30.627 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-25046.539 grad(E)=0.375 E(BOND)=684.657 E(ANGL)=233.573 | | E(DIHE)=575.992 E(IMPR)=47.942 E(VDW )=1848.113 E(ELEC)=-28488.897 | | E(HARM)=19.524 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=30.613 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-25047.353 grad(E)=0.288 E(BOND)=685.594 E(ANGL)=232.504 | | E(DIHE)=576.090 E(IMPR)=48.247 E(VDW )=1847.803 E(ELEC)=-28489.937 | | E(HARM)=19.919 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=30.565 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81682 -37.92988 12.30688 velocity [A/ps] : 0.00834 -0.00186 -0.00598 ang. mom. [amu A/ps] : 65894.01022 -39687.85321 118186.77843 kin. ener. [Kcal/mol] : 0.03891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81682 -37.92988 12.30688 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23275.488 E(kin)=1791.784 temperature=100.420 | | Etotal =-25067.272 grad(E)=0.326 E(BOND)=685.594 E(ANGL)=232.504 | | E(DIHE)=576.090 E(IMPR)=48.247 E(VDW )=1847.803 E(ELEC)=-28489.937 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=30.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21178.839 E(kin)=1455.568 temperature=81.576 | | Etotal =-22634.408 grad(E)=16.655 E(BOND)=1325.471 E(ANGL)=693.790 | | E(DIHE)=590.315 E(IMPR)=77.004 E(VDW )=1879.949 E(ELEC)=-27672.925 | | E(HARM)=429.534 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=37.960 | | 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)=-22054.172 E(kin)=1441.327 temperature=80.778 | | Etotal =-23495.499 grad(E)=12.991 E(BOND)=1042.364 E(ANGL)=538.726 | | E(DIHE)=582.756 E(IMPR)=62.185 E(VDW )=1898.380 E(ELEC)=-28016.538 | | E(HARM)=356.354 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=36.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=672.963 E(kin)=185.791 temperature=10.413 | | Etotal =588.589 grad(E)=2.536 E(BOND)=110.971 E(ANGL)=105.540 | | E(DIHE)=4.904 E(IMPR)=7.969 E(VDW )=34.199 E(ELEC)=302.336 | | E(HARM)=144.362 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=1.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21508.389 E(kin)=1813.397 temperature=101.631 | | Etotal =-23321.786 grad(E)=15.432 E(BOND)=1055.346 E(ANGL)=655.480 | | E(DIHE)=607.071 E(IMPR)=71.128 E(VDW )=1936.080 E(ELEC)=-28063.229 | | E(HARM)=377.299 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=35.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21271.780 E(kin)=1852.653 temperature=103.831 | | Etotal =-23124.433 grad(E)=14.766 E(BOND)=1115.345 E(ANGL)=621.861 | | E(DIHE)=600.945 E(IMPR)=75.134 E(VDW )=1895.644 E(ELEC)=-27894.072 | | E(HARM)=422.942 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.326 E(kin)=163.396 temperature=9.157 | | Etotal =233.147 grad(E)=1.870 E(BOND)=111.516 E(ANGL)=81.497 | | E(DIHE)=4.698 E(IMPR)=2.872 E(VDW )=23.916 E(ELEC)=124.619 | | E(HARM)=32.517 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21662.976 E(kin)=1646.990 temperature=92.305 | | Etotal =-23309.966 grad(E)=13.878 E(BOND)=1078.855 E(ANGL)=580.293 | | E(DIHE)=591.850 E(IMPR)=68.659 E(VDW )=1897.012 E(ELEC)=-27955.305 | | E(HARM)=389.648 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=34.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=626.105 E(kin)=270.010 temperature=15.133 | | Etotal =484.582 grad(E)=2.398 E(BOND)=117.075 E(ANGL)=103.044 | | E(DIHE)=10.285 E(IMPR)=8.820 E(VDW )=29.540 E(ELEC)=239.203 | | E(HARM)=109.806 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 830057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21373.216 E(kin)=1827.078 temperature=102.398 | | Etotal =-23200.294 grad(E)=14.231 E(BOND)=1124.726 E(ANGL)=598.888 | | E(DIHE)=609.183 E(IMPR)=69.808 E(VDW )=1908.398 E(ELEC)=-27959.744 | | E(HARM)=406.001 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=36.960 | | 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)=-21432.833 E(kin)=1762.575 temperature=98.783 | | Etotal =-23195.408 grad(E)=14.428 E(BOND)=1110.828 E(ANGL)=605.458 | | E(DIHE)=609.340 E(IMPR)=67.742 E(VDW )=1936.575 E(ELEC)=-27977.293 | | E(HARM)=411.961 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=35.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.348 E(kin)=113.187 temperature=6.344 | | Etotal =117.342 grad(E)=1.402 E(BOND)=87.027 E(ANGL)=50.411 | | E(DIHE)=0.970 E(IMPR)=1.708 E(VDW )=12.314 E(ELEC)=44.191 | | E(HARM)=20.509 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.038 | | 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)=-21586.261 E(kin)=1685.518 temperature=94.464 | | Etotal =-23271.780 grad(E)=14.062 E(BOND)=1089.512 E(ANGL)=588.682 | | E(DIHE)=597.680 E(IMPR)=68.353 E(VDW )=1910.200 E(ELEC)=-27962.634 | | E(HARM)=397.086 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=34.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=523.574 E(kin)=236.311 temperature=13.244 | | Etotal =405.034 grad(E)=2.135 E(BOND)=109.039 E(ANGL)=89.814 | | E(DIHE)=11.782 E(IMPR)=7.282 E(VDW )=31.307 E(ELEC)=197.240 | | E(HARM)=91.044 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21463.219 E(kin)=1787.786 temperature=100.195 | | Etotal =-23251.005 grad(E)=14.211 E(BOND)=1070.004 E(ANGL)=616.851 | | E(DIHE)=596.401 E(IMPR)=67.526 E(VDW )=1910.723 E(ELEC)=-27956.713 | | E(HARM)=399.359 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=37.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21415.815 E(kin)=1800.212 temperature=100.892 | | Etotal =-23216.027 grad(E)=14.470 E(BOND)=1084.621 E(ANGL)=603.919 | | E(DIHE)=602.635 E(IMPR)=71.657 E(VDW )=1913.426 E(ELEC)=-27947.678 | | E(HARM)=413.204 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.527 E(kin)=78.538 temperature=4.402 | | Etotal =75.732 grad(E)=0.740 E(BOND)=72.347 E(ANGL)=29.005 | | E(DIHE)=3.344 E(IMPR)=1.932 E(VDW )=11.460 E(ELEC)=41.206 | | E(HARM)=8.307 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21543.650 E(kin)=1714.192 temperature=96.071 | | Etotal =-23257.842 grad(E)=14.164 E(BOND)=1088.289 E(ANGL)=592.491 | | E(DIHE)=598.919 E(IMPR)=69.179 E(VDW )=1911.006 E(ELEC)=-27958.895 | | E(HARM)=401.115 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=35.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=459.510 E(kin)=214.221 temperature=12.006 | | Etotal =353.633 grad(E)=1.893 E(BOND)=101.144 E(ANGL)=79.396 | | E(DIHE)=10.559 E(IMPR)=6.538 E(VDW )=27.747 E(ELEC)=172.175 | | E(HARM)=79.264 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.344 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81558 -37.92992 12.30625 velocity [A/ps] : 0.00983 0.00388 0.00398 ang. mom. [amu A/ps] : 167461.36886 62655.05358 -47971.78509 kin. ener. [Kcal/mol] : 0.04560 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81558 -37.92992 12.30625 velocity [A/ps] : 0.00201 -0.04089 -0.02472 ang. mom. [amu A/ps] : -86396.09456 51871.83160-138171.37031 kin. ener. [Kcal/mol] : 0.81793 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81558 -37.92992 12.30625 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20064.360 E(kin)=3586.005 temperature=200.976 | | Etotal =-23650.365 grad(E)=13.842 E(BOND)=1070.004 E(ANGL)=616.851 | | E(DIHE)=596.401 E(IMPR)=67.526 E(VDW )=1910.723 E(ELEC)=-27956.713 | | E(HARM)=0.000 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=37.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17491.140 E(kin)=3307.692 temperature=185.378 | | Etotal =-20798.833 grad(E)=22.767 E(BOND)=1852.822 E(ANGL)=1081.015 | | E(DIHE)=614.304 E(IMPR)=88.531 E(VDW )=1872.608 E(ELEC)=-27201.940 | | E(HARM)=837.791 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=44.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18538.394 E(kin)=3144.194 temperature=176.215 | | Etotal =-21682.588 grad(E)=20.186 E(BOND)=1534.591 E(ANGL)=937.784 | | E(DIHE)=603.702 E(IMPR)=76.716 E(VDW )=1948.947 E(ELEC)=-27539.616 | | E(HARM)=706.181 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=40.817 | | 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)=843.985 E(kin)=221.300 temperature=12.403 | | Etotal =722.286 grad(E)=1.765 E(BOND)=133.107 E(ANGL)=114.651 | | E(DIHE)=5.647 E(IMPR)=7.466 E(VDW )=62.490 E(ELEC)=303.209 | | E(HARM)=280.604 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=2.892 | | 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 829388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17735.935 E(kin)=3631.527 temperature=203.527 | | Etotal =-21367.462 grad(E)=22.151 E(BOND)=1674.434 E(ANGL)=1061.733 | | E(DIHE)=624.716 E(IMPR)=87.860 E(VDW )=1995.952 E(ELEC)=-27628.634 | | E(HARM)=765.888 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=46.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17542.088 E(kin)=3619.502 temperature=202.853 | | Etotal =-21161.591 grad(E)=21.750 E(BOND)=1674.883 E(ANGL)=1047.470 | | E(DIHE)=619.663 E(IMPR)=90.683 E(VDW )=1964.887 E(ELEC)=-27400.775 | | E(HARM)=794.834 E(CDIH)=8.013 E(NCS )=0.000 E(NOE )=38.750 | | 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)=113.588 E(kin)=127.758 temperature=7.160 | | Etotal =182.336 grad(E)=1.092 E(BOND)=106.244 E(ANGL)=69.367 | | E(DIHE)=2.374 E(IMPR)=2.528 E(VDW )=36.778 E(ELEC)=159.475 | | E(HARM)=16.208 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=3.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18040.241 E(kin)=3381.848 temperature=189.534 | | Etotal =-21422.089 grad(E)=20.968 E(BOND)=1604.737 E(ANGL)=992.627 | | E(DIHE)=611.682 E(IMPR)=83.699 E(VDW )=1956.917 E(ELEC)=-27470.196 | | E(HARM)=750.508 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=39.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=781.513 E(kin)=298.542 temperature=16.732 | | Etotal =587.649 grad(E)=1.663 E(BOND)=139.367 E(ANGL)=109.481 | | E(DIHE)=9.080 E(IMPR)=8.935 E(VDW )=51.888 E(ELEC)=251.998 | | E(HARM)=203.631 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=3.312 | | 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 829254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17593.722 E(kin)=3459.115 temperature=193.864 | | Etotal =-21052.837 grad(E)=22.185 E(BOND)=1687.615 E(ANGL)=1072.347 | | E(DIHE)=611.090 E(IMPR)=79.980 E(VDW )=1954.273 E(ELEC)=-27333.457 | | E(HARM)=819.170 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=49.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17715.340 E(kin)=3539.598 temperature=198.375 | | Etotal =-21254.939 grad(E)=21.509 E(BOND)=1646.279 E(ANGL)=1023.417 | | E(DIHE)=619.250 E(IMPR)=81.502 E(VDW )=1921.412 E(ELEC)=-27388.082 | | E(HARM)=791.673 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=41.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.740 E(kin)=98.719 temperature=5.533 | | Etotal =122.161 grad(E)=0.943 E(BOND)=91.059 E(ANGL)=57.700 | | E(DIHE)=3.396 E(IMPR)=1.665 E(VDW )=26.345 E(ELEC)=75.957 | | E(HARM)=17.581 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17931.941 E(kin)=3434.432 temperature=192.481 | | Etotal =-21366.372 grad(E)=21.148 E(BOND)=1618.584 E(ANGL)=1002.891 | | E(DIHE)=614.205 E(IMPR)=82.967 E(VDW )=1945.082 E(ELEC)=-27442.824 | | E(HARM)=764.230 E(CDIH)=7.993 E(NCS )=0.000 E(NOE )=40.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=656.987 E(kin)=261.145 temperature=14.636 | | Etotal =491.329 grad(E)=1.485 E(BOND)=126.871 E(ANGL)=96.494 | | E(DIHE)=8.458 E(IMPR)=7.431 E(VDW )=48.025 E(ELEC)=213.909 | | E(HARM)=167.700 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=3.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17864.082 E(kin)=3810.735 temperature=213.570 | | Etotal =-21674.817 grad(E)=19.605 E(BOND)=1479.645 E(ANGL)=919.594 | | E(DIHE)=599.841 E(IMPR)=80.016 E(VDW )=1988.590 E(ELEC)=-27546.386 | | E(HARM)=755.050 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=40.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17691.011 E(kin)=3621.892 temperature=202.987 | | Etotal =-21312.903 grad(E)=21.478 E(BOND)=1640.744 E(ANGL)=1019.816 | | E(DIHE)=608.069 E(IMPR)=81.288 E(VDW )=1992.375 E(ELEC)=-27484.724 | | E(HARM)=780.384 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=40.459 | | 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)=85.116 E(kin)=81.454 temperature=4.565 | | Etotal =130.830 grad(E)=0.798 E(BOND)=93.522 E(ANGL)=46.070 | | E(DIHE)=5.817 E(IMPR)=2.687 E(VDW )=18.801 E(ELEC)=110.250 | | E(HARM)=19.663 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17871.708 E(kin)=3481.297 temperature=195.107 | | Etotal =-21353.005 grad(E)=21.231 E(BOND)=1624.124 E(ANGL)=1007.122 | | E(DIHE)=612.671 E(IMPR)=82.547 E(VDW )=1956.905 E(ELEC)=-27453.299 | | E(HARM)=768.268 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=40.490 | | 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 200 steps ----------------------- | E(kin)+E(total)=580.016 E(kin)=243.712 temperature=13.659 | | Etotal =431.124 grad(E)=1.354 E(BOND)=119.795 E(ANGL)=86.992 | | E(DIHE)=8.317 E(IMPR)=6.614 E(VDW )=47.303 E(ELEC)=194.128 | | E(HARM)=145.733 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=4.238 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81630 -37.93121 12.30619 velocity [A/ps] : 0.00707 -0.03030 -0.01238 ang. mom. [amu A/ps] : -7334.60613 -50995.93386 -37824.64351 kin. ener. [Kcal/mol] : 0.40109 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81630 -37.93121 12.30619 velocity [A/ps] : -0.04186 0.03561 0.02654 ang. mom. [amu A/ps] : -86873.67144 -83137.62163-150448.25292 kin. ener. [Kcal/mol] : 1.33211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81630 -37.93121 12.30619 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16983.714 E(kin)=5446.153 temperature=305.227 | | Etotal =-22429.867 grad(E)=19.108 E(BOND)=1479.645 E(ANGL)=919.594 | | E(DIHE)=599.841 E(IMPR)=80.016 E(VDW )=1988.590 E(ELEC)=-27546.386 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=40.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 829163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13599.100 E(kin)=5063.806 temperature=283.798 | | Etotal =-18662.906 grad(E)=27.769 E(BOND)=2439.285 E(ANGL)=1504.464 | | E(DIHE)=617.380 E(IMPR)=113.117 E(VDW )=1816.991 E(ELEC)=-26471.876 | | E(HARM)=1270.291 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=40.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15044.110 E(kin)=4793.556 temperature=268.652 | | Etotal =-19837.665 grad(E)=25.232 E(BOND)=2037.398 E(ANGL)=1323.173 | | E(DIHE)=608.590 E(IMPR)=91.652 E(VDW )=1959.480 E(ELEC)=-26971.581 | | E(HARM)=1057.910 E(CDIH)=9.694 E(NCS )=0.000 E(NOE )=46.017 | | 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)=1127.478 E(kin)=271.128 temperature=15.195 | | Etotal =999.205 grad(E)=1.840 E(BOND)=168.085 E(ANGL)=146.971 | | E(DIHE)=5.753 E(IMPR)=8.730 E(VDW )=123.273 E(ELEC)=448.346 | | E(HARM)=431.247 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13981.006 E(kin)=5358.912 temperature=300.337 | | Etotal =-19339.918 grad(E)=27.367 E(BOND)=2226.390 E(ANGL)=1477.815 | | E(DIHE)=628.085 E(IMPR)=101.640 E(VDW )=2051.004 E(ELEC)=-27012.931 | | E(HARM)=1137.161 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=45.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13680.732 E(kin)=5424.763 temperature=304.028 | | Etotal =-19105.495 grad(E)=27.038 E(BOND)=2233.522 E(ANGL)=1462.623 | | E(DIHE)=620.691 E(IMPR)=111.908 E(VDW )=1958.126 E(ELEC)=-26706.152 | | E(HARM)=1158.361 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=46.020 | | 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)=172.365 E(kin)=143.556 temperature=8.046 | | Etotal =245.450 grad(E)=0.984 E(BOND)=120.113 E(ANGL)=83.999 | | E(DIHE)=2.480 E(IMPR)=4.159 E(VDW )=56.436 E(ELEC)=213.758 | | E(HARM)=33.360 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=1.888 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14362.421 E(kin)=5109.159 temperature=286.340 | | Etotal =-19471.580 grad(E)=26.135 E(BOND)=2135.460 E(ANGL)=1392.898 | | E(DIHE)=614.641 E(IMPR)=101.780 E(VDW )=1958.803 E(ELEC)=-26838.866 | | E(HARM)=1108.136 E(CDIH)=9.550 E(NCS )=0.000 E(NOE )=46.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1056.010 E(kin)=382.969 temperature=21.463 | | Etotal =814.461 grad(E)=1.730 E(BOND)=175.943 E(ANGL)=138.527 | | E(DIHE)=7.498 E(IMPR)=12.220 E(VDW )=95.870 E(ELEC)=375.455 | | E(HARM)=309.945 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13858.511 E(kin)=5232.583 temperature=293.257 | | Etotal =-19091.094 grad(E)=27.026 E(BOND)=2210.067 E(ANGL)=1504.530 | | E(DIHE)=630.933 E(IMPR)=103.596 E(VDW )=1968.900 E(ELEC)=-26778.310 | | E(HARM)=1207.688 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=46.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13938.766 E(kin)=5327.850 temperature=298.596 | | Etotal =-19266.616 grad(E)=26.696 E(BOND)=2199.504 E(ANGL)=1428.752 | | E(DIHE)=624.875 E(IMPR)=96.762 E(VDW )=2031.367 E(ELEC)=-26879.362 | | E(HARM)=1176.291 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=44.879 | | 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)=50.951 E(kin)=107.404 temperature=6.019 | | Etotal =121.406 grad(E)=0.878 E(BOND)=108.385 E(ANGL)=69.654 | | E(DIHE)=3.412 E(IMPR)=3.956 E(VDW )=25.051 E(ELEC)=84.709 | | E(HARM)=41.300 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=2.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14221.203 E(kin)=5182.056 temperature=290.425 | | Etotal =-19403.259 grad(E)=26.322 E(BOND)=2156.808 E(ANGL)=1404.849 | | E(DIHE)=618.052 E(IMPR)=100.108 E(VDW )=1982.991 E(ELEC)=-26852.365 | | E(HARM)=1130.854 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=45.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=885.544 E(kin)=335.037 temperature=18.777 | | Etotal =675.633 grad(E)=1.524 E(BOND)=159.577 E(ANGL)=121.227 | | E(DIHE)=8.040 E(IMPR)=10.505 E(VDW )=86.641 E(ELEC)=311.021 | | E(HARM)=256.213 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=3.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 829355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13993.495 E(kin)=5583.737 temperature=312.937 | | Etotal =-19577.232 grad(E)=25.487 E(BOND)=2057.964 E(ANGL)=1370.720 | | E(DIHE)=621.886 E(IMPR)=94.221 E(VDW )=2003.365 E(ELEC)=-26903.188 | | E(HARM)=1113.938 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=46.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13868.652 E(kin)=5384.699 temperature=301.782 | | Etotal =-19253.350 grad(E)=26.735 E(BOND)=2190.482 E(ANGL)=1429.991 | | E(DIHE)=623.845 E(IMPR)=95.781 E(VDW )=1991.208 E(ELEC)=-26805.990 | | E(HARM)=1162.524 E(CDIH)=11.015 E(NCS )=0.000 E(NOE )=47.793 | | 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)=43.309 E(kin)=89.090 temperature=4.993 | | Etotal =112.398 grad(E)=0.677 E(BOND)=118.547 E(ANGL)=50.471 | | E(DIHE)=3.566 E(IMPR)=4.371 E(VDW )=12.499 E(ELEC)=96.091 | | E(HARM)=23.413 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=4.637 | | 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)=-14133.065 E(kin)=5232.717 temperature=293.265 | | Etotal =-19365.782 grad(E)=26.425 E(BOND)=2165.226 E(ANGL)=1411.135 | | E(DIHE)=619.500 E(IMPR)=99.026 E(VDW )=1985.045 E(ELEC)=-26840.771 | | E(HARM)=1138.772 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=46.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=782.250 E(kin)=306.384 temperature=17.171 | | Etotal =591.381 grad(E)=1.374 E(BOND)=151.078 E(ANGL)=108.524 | | E(DIHE)=7.613 E(IMPR)=9.543 E(VDW )=75.377 E(ELEC)=274.339 | | E(HARM)=222.618 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81494 -37.93136 12.30805 velocity [A/ps] : -0.01535 0.00447 -0.01520 ang. mom. [amu A/ps] : 250450.85439-186975.81181-222118.38627 kin. ener. [Kcal/mol] : 0.17411 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81494 -37.93136 12.30805 velocity [A/ps] : -0.01965 0.00708 -0.03375 ang. mom. [amu A/ps] :-187045.22924 112687.18661 222472.66851 kin. ener. [Kcal/mol] : 0.56356 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81494 -37.93136 12.30805 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13519.104 E(kin)=7172.067 temperature=401.954 | | Etotal =-20691.170 grad(E)=24.957 E(BOND)=2057.964 E(ANGL)=1370.720 | | E(DIHE)=621.886 E(IMPR)=94.221 E(VDW )=2003.365 E(ELEC)=-26903.188 | | E(HARM)=0.000 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=46.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9788.535 E(kin)=6844.574 temperature=383.600 | | Etotal =-16633.108 grad(E)=31.892 E(BOND)=3057.188 E(ANGL)=1911.651 | | E(DIHE)=639.198 E(IMPR)=125.385 E(VDW )=1856.969 E(ELEC)=-25962.834 | | E(HARM)=1672.406 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=56.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11407.669 E(kin)=6519.484 temperature=365.381 | | Etotal =-17927.153 grad(E)=29.666 E(BOND)=2565.655 E(ANGL)=1734.233 | | E(DIHE)=631.448 E(IMPR)=103.019 E(VDW )=2001.976 E(ELEC)=-26375.488 | | E(HARM)=1348.272 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=53.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1253.795 E(kin)=293.033 temperature=16.423 | | Etotal =1127.762 grad(E)=1.644 E(BOND)=192.669 E(ANGL)=145.442 | | E(DIHE)=4.278 E(IMPR)=12.057 E(VDW )=106.829 E(ELEC)=419.524 | | E(HARM)=555.481 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=5.377 | | 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 827883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10124.921 E(kin)=7152.261 temperature=400.844 | | Etotal =-17277.182 grad(E)=31.911 E(BOND)=2708.700 E(ANGL)=1995.988 | | E(DIHE)=647.970 E(IMPR)=110.618 E(VDW )=2062.641 E(ELEC)=-26351.511 | | E(HARM)=1490.128 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=45.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9791.619 E(kin)=7203.182 temperature=403.698 | | Etotal =-16994.801 grad(E)=31.503 E(BOND)=2793.930 E(ANGL)=1908.043 | | E(DIHE)=643.280 E(IMPR)=116.120 E(VDW )=1948.510 E(ELEC)=-26004.457 | | E(HARM)=1541.595 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=46.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.001 E(kin)=155.454 temperature=8.712 | | Etotal =264.237 grad(E)=0.828 E(BOND)=128.052 E(ANGL)=77.584 | | E(DIHE)=3.543 E(IMPR)=4.864 E(VDW )=49.895 E(ELEC)=191.253 | | E(HARM)=61.408 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=3.137 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10599.644 E(kin)=6861.333 temperature=384.539 | | Etotal =-17460.977 grad(E)=30.585 E(BOND)=2679.793 E(ANGL)=1821.138 | | E(DIHE)=637.364 E(IMPR)=109.569 E(VDW )=1975.243 E(ELEC)=-26189.972 | | E(HARM)=1444.934 E(CDIH)=11.254 E(NCS )=0.000 E(NOE )=49.701 | | 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 100 steps ----------------------- | E(kin)+E(total)=1205.837 E(kin)=414.582 temperature=23.235 | | Etotal =942.419 grad(E)=1.593 E(BOND)=199.466 E(ANGL)=145.392 | | E(DIHE)=7.101 E(IMPR)=11.288 E(VDW )=87.554 E(ELEC)=375.107 | | E(HARM)=406.827 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=5.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 827145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9997.053 E(kin)=7042.292 temperature=394.681 | | Etotal =-17039.345 grad(E)=31.571 E(BOND)=2674.717 E(ANGL)=1922.483 | | E(DIHE)=640.328 E(IMPR)=114.412 E(VDW )=2023.202 E(ELEC)=-26053.152 | | E(HARM)=1573.784 E(CDIH)=19.503 E(NCS )=0.000 E(NOE )=45.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10093.802 E(kin)=7111.557 temperature=398.563 | | Etotal =-17205.359 grad(E)=31.157 E(BOND)=2728.410 E(ANGL)=1874.125 | | E(DIHE)=643.326 E(IMPR)=108.570 E(VDW )=1992.675 E(ELEC)=-26152.716 | | E(HARM)=1536.768 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=50.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.008 E(kin)=105.059 temperature=5.888 | | Etotal =125.908 grad(E)=0.702 E(BOND)=117.902 E(ANGL)=60.616 | | E(DIHE)=2.478 E(IMPR)=3.376 E(VDW )=43.041 E(ELEC)=93.408 | | E(HARM)=31.478 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=3.826 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10431.030 E(kin)=6944.741 temperature=389.214 | | Etotal =-17375.771 grad(E)=30.775 E(BOND)=2695.999 E(ANGL)=1838.800 | | E(DIHE)=639.351 E(IMPR)=109.236 E(VDW )=1981.054 E(ELEC)=-26177.554 | | E(HARM)=1475.545 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=50.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1013.680 E(kin)=363.563 temperature=20.376 | | Etotal =782.245 grad(E)=1.389 E(BOND)=177.998 E(ANGL)=126.259 | | E(DIHE)=6.600 E(IMPR)=9.433 E(VDW )=76.128 E(ELEC)=311.481 | | E(HARM)=335.475 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=5.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10175.884 E(kin)=7479.876 temperature=419.205 | | Etotal =-17655.760 grad(E)=29.789 E(BOND)=2595.662 E(ANGL)=1753.658 | | E(DIHE)=630.477 E(IMPR)=107.908 E(VDW )=2134.049 E(ELEC)=-26397.759 | | E(HARM)=1453.189 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=54.963 | | 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)=-10013.297 E(kin)=7176.571 temperature=402.207 | | Etotal =-17189.868 grad(E)=31.212 E(BOND)=2752.765 E(ANGL)=1869.813 | | E(DIHE)=634.139 E(IMPR)=109.366 E(VDW )=2067.734 E(ELEC)=-26226.213 | | E(HARM)=1537.577 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=49.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.265 E(kin)=101.925 temperature=5.712 | | Etotal =140.595 grad(E)=0.549 E(BOND)=131.495 E(ANGL)=56.885 | | E(DIHE)=6.358 E(IMPR)=2.850 E(VDW )=43.496 E(ELEC)=122.342 | | E(HARM)=36.027 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=5.786 | | 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)=-10326.597 E(kin)=7002.699 temperature=392.462 | | Etotal =-17329.295 grad(E)=30.885 E(BOND)=2710.190 E(ANGL)=1846.554 | | E(DIHE)=638.048 E(IMPR)=109.269 E(VDW )=2002.724 E(ELEC)=-26189.718 | | E(HARM)=1491.053 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=49.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=896.890 E(kin)=334.377 temperature=18.740 | | Etotal =685.822 grad(E)=1.248 E(BOND)=169.380 E(ANGL)=113.777 | | E(DIHE)=6.919 E(IMPR)=8.292 E(VDW )=78.920 E(ELEC)=277.400 | | E(HARM)=292.324 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=5.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81655 -37.92965 12.30524 velocity [A/ps] : -0.01495 0.00615 -0.03541 ang. mom. [amu A/ps] : -51596.88186 193110.14105 125126.26251 kin. ener. [Kcal/mol] : 0.54188 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2321 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81655 -37.92965 12.30524 velocity [A/ps] : 0.01180 0.05114 0.02439 ang. mom. [amu A/ps] : 109375.65424 72037.13975 211188.01982 kin. ener. [Kcal/mol] : 1.19802 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81655 -37.92965 12.30524 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10099.130 E(kin)=9009.818 temperature=504.950 | | Etotal =-19108.948 grad(E)=29.203 E(BOND)=2595.662 E(ANGL)=1753.658 | | E(DIHE)=630.477 E(IMPR)=107.908 E(VDW )=2134.049 E(ELEC)=-26397.759 | | E(HARM)=0.000 E(CDIH)=12.094 E(NCS )=0.000 E(NOE )=54.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5726.216 E(kin)=8607.865 temperature=482.423 | | Etotal =-14334.081 grad(E)=35.831 E(BOND)=3534.533 E(ANGL)=2378.986 | | E(DIHE)=638.403 E(IMPR)=135.601 E(VDW )=1820.380 E(ELEC)=-25088.190 | | E(HARM)=2188.125 E(CDIH)=14.568 E(NCS )=0.000 E(NOE )=43.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7714.525 E(kin)=8195.272 temperature=459.299 | | Etotal =-15909.797 grad(E)=33.511 E(BOND)=3111.474 E(ANGL)=2123.932 | | E(DIHE)=632.469 E(IMPR)=119.820 E(VDW )=2018.734 E(ELEC)=-25698.801 | | E(HARM)=1714.131 E(CDIH)=14.670 E(NCS )=0.000 E(NOE )=53.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1476.942 E(kin)=318.031 temperature=17.824 | | Etotal =1369.777 grad(E)=1.585 E(BOND)=201.995 E(ANGL)=159.083 | | E(DIHE)=4.199 E(IMPR)=8.522 E(VDW )=153.218 E(ELEC)=494.877 | | E(HARM)=734.459 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6219.358 E(kin)=9043.733 temperature=506.851 | | Etotal =-15263.091 grad(E)=35.285 E(BOND)=3289.135 E(ANGL)=2345.577 | | E(DIHE)=650.751 E(IMPR)=128.104 E(VDW )=2043.904 E(ELEC)=-25698.927 | | E(HARM)=1895.618 E(CDIH)=12.362 E(NCS )=0.000 E(NOE )=70.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5828.767 E(kin)=9015.578 temperature=505.273 | | Etotal =-14844.345 grad(E)=35.429 E(BOND)=3363.136 E(ANGL)=2333.404 | | E(DIHE)=645.783 E(IMPR)=131.558 E(VDW )=1914.053 E(ELEC)=-25251.369 | | E(HARM)=1947.431 E(CDIH)=17.194 E(NCS )=0.000 E(NOE )=54.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.760 E(kin)=132.603 temperature=7.432 | | Etotal =286.954 grad(E)=0.516 E(BOND)=118.280 E(ANGL)=59.788 | | E(DIHE)=4.000 E(IMPR)=5.794 E(VDW )=72.575 E(ELEC)=238.730 | | E(HARM)=103.347 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=6.609 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6771.646 E(kin)=8605.425 temperature=482.286 | | Etotal =-15377.071 grad(E)=34.470 E(BOND)=3237.305 E(ANGL)=2228.668 | | E(DIHE)=639.126 E(IMPR)=125.689 E(VDW )=1966.393 E(ELEC)=-25475.085 | | E(HARM)=1830.781 E(CDIH)=15.932 E(NCS )=0.000 E(NOE )=54.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1414.963 E(kin)=477.063 temperature=26.737 | | Etotal =1123.883 grad(E)=1.520 E(BOND)=207.917 E(ANGL)=159.407 | | E(DIHE)=7.819 E(IMPR)=9.357 E(VDW )=130.808 E(ELEC)=448.326 | | E(HARM)=537.273 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=6.778 | | 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 826869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6172.047 E(kin)=8876.881 temperature=497.500 | | Etotal =-15048.928 grad(E)=34.965 E(BOND)=3247.200 E(ANGL)=2270.591 | | E(DIHE)=662.806 E(IMPR)=127.133 E(VDW )=2028.415 E(ELEC)=-25359.783 | | E(HARM)=1909.012 E(CDIH)=17.678 E(NCS )=0.000 E(NOE )=48.022 | | 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)=-6229.118 E(kin)=8907.673 temperature=499.225 | | Etotal =-15136.791 grad(E)=35.070 E(BOND)=3315.929 E(ANGL)=2254.676 | | E(DIHE)=658.058 E(IMPR)=118.317 E(VDW )=2066.078 E(ELEC)=-25533.834 | | E(HARM)=1906.779 E(CDIH)=17.490 E(NCS )=0.000 E(NOE )=59.715 | | 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)=63.304 E(kin)=80.942 temperature=4.536 | | Etotal =100.889 grad(E)=0.304 E(BOND)=99.042 E(ANGL)=49.297 | | E(DIHE)=3.092 E(IMPR)=6.683 E(VDW )=25.205 E(ELEC)=98.223 | | E(HARM)=17.481 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=8.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6590.803 E(kin)=8706.174 temperature=487.933 | | Etotal =-15296.978 grad(E)=34.670 E(BOND)=3263.513 E(ANGL)=2237.337 | | E(DIHE)=645.437 E(IMPR)=123.232 E(VDW )=1999.622 E(ELEC)=-25494.668 | | E(HARM)=1856.114 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=55.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1183.846 E(kin)=417.385 temperature=23.392 | | Etotal =926.444 grad(E)=1.285 E(BOND)=182.930 E(ANGL)=133.794 | | E(DIHE)=11.117 E(IMPR)=9.237 E(VDW )=117.589 E(ELEC)=371.457 | | E(HARM)=440.258 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=7.904 | | 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 828497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6268.396 E(kin)=9275.563 temperature=519.844 | | Etotal =-15543.959 grad(E)=33.989 E(BOND)=3161.250 E(ANGL)=2152.219 | | E(DIHE)=660.536 E(IMPR)=123.105 E(VDW )=1990.604 E(ELEC)=-25457.186 | | E(HARM)=1749.573 E(CDIH)=21.668 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6157.514 E(kin)=8947.251 temperature=501.444 | | Etotal =-15104.765 grad(E)=35.098 E(BOND)=3313.987 E(ANGL)=2294.339 | | E(DIHE)=659.454 E(IMPR)=122.589 E(VDW )=2057.985 E(ELEC)=-25486.468 | | E(HARM)=1864.068 E(CDIH)=16.677 E(NCS )=0.000 E(NOE )=52.603 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.193 E(kin)=105.097 temperature=5.890 | | Etotal =132.524 grad(E)=0.428 E(BOND)=116.993 E(ANGL)=47.071 | | E(DIHE)=2.848 E(IMPR)=4.291 E(VDW )=31.459 E(ELEC)=82.969 | | E(HARM)=56.524 E(CDIH)=4.934 E(NCS )=0.000 E(NOE )=6.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6482.481 E(kin)=8766.444 temperature=491.310 | | Etotal =-15248.925 grad(E)=34.777 E(BOND)=3276.131 E(ANGL)=2251.588 | | E(DIHE)=648.941 E(IMPR)=123.071 E(VDW )=2014.213 E(ELEC)=-25492.618 | | E(HARM)=1858.102 E(CDIH)=16.508 E(NCS )=0.000 E(NOE )=55.139 | | 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 200 steps ----------------------- | E(kin)+E(total)=1042.745 E(kin)=379.890 temperature=21.291 | | Etotal =809.346 grad(E)=1.148 E(BOND)=170.285 E(ANGL)=120.784 | | E(DIHE)=11.470 E(IMPR)=8.287 E(VDW )=106.097 E(ELEC)=324.375 | | E(HARM)=382.336 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=7.756 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01969 -0.03036 0.01975 ang. mom. [amu A/ps] :-181989.32747 -73128.95070 74084.02948 kin. ener. [Kcal/mol] : 0.60791 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: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 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= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.00980 -0.03466 -0.01068 ang. mom. [amu A/ps] : 60844.29889 29468.71381 277505.05360 kin. ener. [Kcal/mol] : 0.50475 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 827636 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)=-6950.389 E(kin)=9022.072 temperature=505.637 | | Etotal =-15972.461 grad(E)=33.498 E(BOND)=3161.250 E(ANGL)=2152.219 | | E(DIHE)=1981.607 E(IMPR)=123.105 E(VDW )=1990.604 E(ELEC)=-25457.186 | | E(HARM)=0.000 E(CDIH)=21.668 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 | ------------------------------------------------------------------------------- NBONDS: found 827419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5711.955 E(kin)=8811.845 temperature=493.855 | | Etotal =-14523.800 grad(E)=34.769 E(BOND)=3250.737 E(ANGL)=2475.898 | | E(DIHE)=1816.290 E(IMPR)=155.251 E(VDW )=1520.332 E(ELEC)=-23824.904 | | E(HARM)=0.000 E(CDIH)=19.700 E(NCS )=0.000 E(NOE )=62.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6360.216 E(kin)=8763.929 temperature=491.169 | | Etotal =-15124.145 grad(E)=34.295 E(BOND)=3164.862 E(ANGL)=2379.597 | | E(DIHE)=1868.552 E(IMPR)=138.350 E(VDW )=1966.511 E(ELEC)=-24724.691 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=61.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=416.238 E(kin)=124.265 temperature=6.964 | | Etotal =436.778 grad(E)=0.536 E(BOND)=87.708 E(ANGL)=90.372 | | E(DIHE)=39.627 E(IMPR)=18.025 E(VDW )=207.288 E(ELEC)=495.909 | | E(HARM)=0.000 E(CDIH)=4.662 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 | ------------------------------------------------------------------------------- NBONDS: found 823482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4740.791 E(kin)=8853.029 temperature=496.163 | | Etotal =-13593.820 grad(E)=35.908 E(BOND)=3251.279 E(ANGL)=2759.435 | | E(DIHE)=1869.829 E(IMPR)=185.441 E(VDW )=772.357 E(ELEC)=-22517.191 | | E(HARM)=0.000 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=68.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5206.817 E(kin)=8806.073 temperature=493.531 | | Etotal =-14012.889 grad(E)=35.312 E(BOND)=3237.655 E(ANGL)=2599.952 | | E(DIHE)=1841.600 E(IMPR)=167.985 E(VDW )=1057.458 E(ELEC)=-23004.671 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=66.769 | | 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)=288.657 E(kin)=104.285 temperature=5.845 | | Etotal =300.740 grad(E)=0.477 E(BOND)=82.933 E(ANGL)=84.933 | | E(DIHE)=13.228 E(IMPR)=7.803 E(VDW )=219.794 E(ELEC)=398.003 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=6.743 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5783.516 E(kin)=8785.001 temperature=492.350 | | Etotal =-14568.517 grad(E)=34.804 E(BOND)=3201.258 E(ANGL)=2489.774 | | E(DIHE)=1855.076 E(IMPR)=153.168 E(VDW )=1511.984 E(ELEC)=-23864.681 | | E(HARM)=0.000 E(CDIH)=20.593 E(NCS )=0.000 E(NOE )=64.312 | | 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 100 steps ----------------------- | E(kin)+E(total)=678.875 E(kin)=116.631 temperature=6.536 | | Etotal =670.322 grad(E)=0.718 E(BOND)=92.790 E(ANGL)=140.817 | | E(DIHE)=32.469 E(IMPR)=20.308 E(VDW )=502.228 E(ELEC)=970.455 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4453.708 E(kin)=8868.439 temperature=497.027 | | Etotal =-13322.147 grad(E)=36.491 E(BOND)=3262.392 E(ANGL)=2795.231 | | E(DIHE)=1861.705 E(IMPR)=169.387 E(VDW )=711.316 E(ELEC)=-22198.693 | | E(HARM)=0.000 E(CDIH)=21.159 E(NCS )=0.000 E(NOE )=55.356 | | 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)=-4599.292 E(kin)=8890.076 temperature=498.239 | | Etotal =-13489.368 grad(E)=35.791 E(BOND)=3295.280 E(ANGL)=2698.096 | | E(DIHE)=1869.451 E(IMPR)=172.278 E(VDW )=700.121 E(ELEC)=-22305.384 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=62.396 | | 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)=71.053 E(kin)=90.164 temperature=5.053 | | Etotal =112.198 grad(E)=0.462 E(BOND)=70.717 E(ANGL)=61.922 | | E(DIHE)=9.822 E(IMPR)=6.531 E(VDW )=42.495 E(ELEC)=75.223 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5388.775 E(kin)=8820.026 temperature=494.313 | | Etotal =-14208.801 grad(E)=35.133 E(BOND)=3232.599 E(ANGL)=2559.215 | | E(DIHE)=1859.867 E(IMPR)=159.538 E(VDW )=1241.363 E(ELEC)=-23344.916 | | E(HARM)=0.000 E(CDIH)=19.860 E(NCS )=0.000 E(NOE )=63.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=787.763 E(kin)=119.297 temperature=6.686 | | Etotal =750.028 grad(E)=0.795 E(BOND)=96.806 E(ANGL)=155.376 | | E(DIHE)=27.945 E(IMPR)=19.244 E(VDW )=561.452 E(ELEC)=1081.691 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4258.110 E(kin)=8913.159 temperature=499.533 | | Etotal =-13171.269 grad(E)=35.946 E(BOND)=3341.219 E(ANGL)=2733.947 | | E(DIHE)=1853.428 E(IMPR)=187.869 E(VDW )=670.214 E(ELEC)=-22051.884 | | E(HARM)=0.000 E(CDIH)=23.572 E(NCS )=0.000 E(NOE )=70.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.020 E(kin)=8897.882 temperature=498.677 | | Etotal =-13243.901 grad(E)=35.959 E(BOND)=3329.854 E(ANGL)=2702.188 | | E(DIHE)=1856.124 E(IMPR)=169.080 E(VDW )=730.259 E(ELEC)=-22115.248 | | E(HARM)=0.000 E(CDIH)=21.799 E(NCS )=0.000 E(NOE )=62.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.007 E(kin)=88.364 temperature=4.952 | | Etotal =105.310 grad(E)=0.514 E(BOND)=69.277 E(ANGL)=63.251 | | E(DIHE)=7.883 E(IMPR)=7.294 E(VDW )=40.984 E(ELEC)=61.402 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5128.086 E(kin)=8839.490 temperature=495.404 | | Etotal =-13967.576 grad(E)=35.340 E(BOND)=3256.913 E(ANGL)=2594.958 | | E(DIHE)=1858.932 E(IMPR)=161.923 E(VDW )=1113.587 E(ELEC)=-23037.499 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=63.265 | | 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 200 steps ----------------------- | E(kin)+E(total)=818.796 E(kin)=117.313 temperature=6.575 | | Etotal =774.111 grad(E)=0.817 E(BOND)=100.009 E(ANGL)=151.457 | | E(DIHE)=24.573 E(IMPR)=17.553 E(VDW )=534.623 E(ELEC)=1077.961 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4177.570 E(kin)=8943.629 temperature=501.241 | | Etotal =-13121.199 grad(E)=35.922 E(BOND)=3299.566 E(ANGL)=2671.110 | | E(DIHE)=1835.938 E(IMPR)=175.824 E(VDW )=623.928 E(ELEC)=-21809.276 | | E(HARM)=0.000 E(CDIH)=23.768 E(NCS )=0.000 E(NOE )=57.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4190.216 E(kin)=8911.881 temperature=499.461 | | Etotal =-13102.097 grad(E)=36.114 E(BOND)=3337.415 E(ANGL)=2726.931 | | E(DIHE)=1854.580 E(IMPR)=175.868 E(VDW )=660.517 E(ELEC)=-21941.380 | | E(HARM)=0.000 E(CDIH)=20.396 E(NCS )=0.000 E(NOE )=63.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.072 E(kin)=69.286 temperature=3.883 | | Etotal =66.629 grad(E)=0.251 E(BOND)=65.245 E(ANGL)=56.944 | | E(DIHE)=7.142 E(IMPR)=4.995 E(VDW )=27.156 E(ELEC)=55.850 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=6.258 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4940.512 E(kin)=8853.968 temperature=496.216 | | Etotal =-13794.480 grad(E)=35.494 E(BOND)=3273.013 E(ANGL)=2621.353 | | E(DIHE)=1858.061 E(IMPR)=164.712 E(VDW )=1022.973 E(ELEC)=-22818.275 | | E(HARM)=0.000 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=63.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=822.980 E(kin)=113.175 temperature=6.343 | | Etotal =774.683 grad(E)=0.802 E(BOND)=99.447 E(ANGL)=147.603 | | E(DIHE)=22.278 E(IMPR)=16.811 E(VDW )=511.516 E(ELEC)=1059.462 | | E(HARM)=0.000 E(CDIH)=4.931 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 | ------------------------------------------------------------------------------- NBONDS: found 786746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4078.805 E(kin)=8865.716 temperature=496.874 | | Etotal =-12944.521 grad(E)=36.163 E(BOND)=3425.497 E(ANGL)=2732.766 | | E(DIHE)=1833.602 E(IMPR)=184.358 E(VDW )=608.140 E(ELEC)=-21823.658 | | E(HARM)=0.000 E(CDIH)=19.574 E(NCS )=0.000 E(NOE )=75.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4141.227 E(kin)=8907.550 temperature=499.219 | | Etotal =-13048.777 grad(E)=36.155 E(BOND)=3355.193 E(ANGL)=2712.432 | | E(DIHE)=1833.515 E(IMPR)=181.791 E(VDW )=643.457 E(ELEC)=-21861.545 | | E(HARM)=0.000 E(CDIH)=18.151 E(NCS )=0.000 E(NOE )=68.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.523 E(kin)=66.258 temperature=3.713 | | Etotal =72.147 grad(E)=0.315 E(BOND)=66.344 E(ANGL)=42.963 | | E(DIHE)=13.215 E(IMPR)=7.809 E(VDW )=57.757 E(ELEC)=63.781 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=8.342 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-4807.298 E(kin)=8862.898 temperature=496.716 | | Etotal =-13670.196 grad(E)=35.604 E(BOND)=3286.710 E(ANGL)=2636.533 | | E(DIHE)=1853.970 E(IMPR)=167.559 E(VDW )=959.721 E(ELEC)=-22658.820 | | E(HARM)=0.000 E(CDIH)=19.988 E(NCS )=0.000 E(NOE )=64.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=808.251 E(kin)=108.647 temperature=6.089 | | Etotal =760.402 grad(E)=0.783 E(BOND)=99.564 E(ANGL)=140.054 | | E(DIHE)=22.943 E(IMPR)=16.917 E(VDW )=488.468 E(ELEC)=1031.111 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=6.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4024.083 E(kin)=8925.956 temperature=500.250 | | Etotal =-12950.039 grad(E)=36.153 E(BOND)=3318.219 E(ANGL)=2760.741 | | E(DIHE)=1841.944 E(IMPR)=189.735 E(VDW )=603.674 E(ELEC)=-21755.310 | | E(HARM)=0.000 E(CDIH)=25.532 E(NCS )=0.000 E(NOE )=65.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.746 E(kin)=8916.058 temperature=499.695 | | Etotal =-12936.804 grad(E)=36.255 E(BOND)=3357.599 E(ANGL)=2726.976 | | E(DIHE)=1844.447 E(IMPR)=187.342 E(VDW )=655.976 E(ELEC)=-21797.516 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=66.732 | | 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)=56.662 E(kin)=67.681 temperature=3.793 | | Etotal =81.055 grad(E)=0.204 E(BOND)=51.349 E(ANGL)=38.320 | | E(DIHE)=9.605 E(IMPR)=8.299 E(VDW )=49.895 E(ELEC)=42.111 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=6.031 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4694.933 E(kin)=8870.493 temperature=497.142 | | Etotal =-13565.426 grad(E)=35.697 E(BOND)=3296.837 E(ANGL)=2649.453 | | E(DIHE)=1852.610 E(IMPR)=170.385 E(VDW )=916.328 E(ELEC)=-22535.777 | | E(HARM)=0.000 E(CDIH)=20.224 E(NCS )=0.000 E(NOE )=64.514 | | 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 350 steps ----------------------- | E(kin)+E(total)=797.596 E(kin)=105.443 temperature=5.910 | | Etotal =749.940 grad(E)=0.764 E(BOND)=97.411 E(ANGL)=134.255 | | E(DIHE)=21.805 E(IMPR)=17.409 E(VDW )=464.939 E(ELEC)=1001.198 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=6.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3995.182 E(kin)=8883.583 temperature=497.875 | | Etotal =-12878.765 grad(E)=36.037 E(BOND)=3356.096 E(ANGL)=2741.356 | | E(DIHE)=1847.841 E(IMPR)=169.940 E(VDW )=711.905 E(ELEC)=-21789.323 | | E(HARM)=0.000 E(CDIH)=19.520 E(NCS )=0.000 E(NOE )=63.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4009.210 E(kin)=8916.999 temperature=499.748 | | Etotal =-12926.209 grad(E)=36.280 E(BOND)=3359.148 E(ANGL)=2715.017 | | E(DIHE)=1844.056 E(IMPR)=174.013 E(VDW )=644.662 E(ELEC)=-21752.532 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=71.270 | | 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)=31.472 E(kin)=58.513 temperature=3.279 | | Etotal =63.818 grad(E)=0.287 E(BOND)=48.106 E(ANGL)=67.772 | | E(DIHE)=11.101 E(IMPR)=7.471 E(VDW )=43.304 E(ELEC)=32.567 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=6.769 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4609.218 E(kin)=8876.306 temperature=497.467 | | Etotal =-13485.524 grad(E)=35.770 E(BOND)=3304.626 E(ANGL)=2657.649 | | E(DIHE)=1851.541 E(IMPR)=170.838 E(VDW )=882.370 E(ELEC)=-22437.871 | | E(HARM)=0.000 E(CDIH)=19.965 E(NCS )=0.000 E(NOE )=65.358 | | 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 400 steps ----------------------- | E(kin)+E(total)=779.867 E(kin)=101.946 temperature=5.714 | | Etotal =733.013 grad(E)=0.747 E(BOND)=94.957 E(ANGL)=129.675 | | E(DIHE)=20.963 E(IMPR)=16.541 E(VDW )=444.357 E(ELEC)=971.766 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=7.167 | | 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 771089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3961.761 E(kin)=9008.286 temperature=504.864 | | Etotal =-12970.047 grad(E)=35.491 E(BOND)=3361.872 E(ANGL)=2637.794 | | E(DIHE)=1849.063 E(IMPR)=183.981 E(VDW )=742.264 E(ELEC)=-21847.655 | | E(HARM)=0.000 E(CDIH)=16.589 E(NCS )=0.000 E(NOE )=86.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3991.653 E(kin)=8918.204 temperature=499.816 | | Etotal =-12909.857 grad(E)=36.240 E(BOND)=3364.010 E(ANGL)=2712.865 | | E(DIHE)=1845.626 E(IMPR)=182.367 E(VDW )=671.816 E(ELEC)=-21777.639 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=71.733 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.614 E(kin)=73.457 temperature=4.117 | | Etotal =81.536 grad(E)=0.494 E(BOND)=54.019 E(ANGL)=59.218 | | E(DIHE)=11.356 E(IMPR)=6.739 E(VDW )=37.800 E(ELEC)=37.441 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4540.600 E(kin)=8880.961 temperature=497.728 | | Etotal =-13421.561 grad(E)=35.822 E(BOND)=3311.224 E(ANGL)=2663.784 | | E(DIHE)=1850.883 E(IMPR)=172.119 E(VDW )=858.975 E(ELEC)=-22364.512 | | E(HARM)=0.000 E(CDIH)=19.898 E(NCS )=0.000 E(NOE )=66.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=760.514 E(kin)=100.056 temperature=5.608 | | Etotal =714.896 grad(E)=0.738 E(BOND)=93.206 E(ANGL)=125.052 | | E(DIHE)=20.209 E(IMPR)=16.167 E(VDW )=424.325 E(ELEC)=939.474 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=7.415 | | 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 768250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3988.130 E(kin)=8911.387 temperature=499.434 | | Etotal =-12899.517 grad(E)=36.023 E(BOND)=3390.533 E(ANGL)=2652.953 | | E(DIHE)=1840.318 E(IMPR)=172.838 E(VDW )=672.202 E(ELEC)=-21723.985 | | E(HARM)=0.000 E(CDIH)=23.014 E(NCS )=0.000 E(NOE )=72.610 | | 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)=-4001.563 E(kin)=8924.438 temperature=500.165 | | Etotal =-12926.001 grad(E)=36.190 E(BOND)=3357.441 E(ANGL)=2698.006 | | E(DIHE)=1822.404 E(IMPR)=182.240 E(VDW )=696.824 E(ELEC)=-21776.997 | | E(HARM)=0.000 E(CDIH)=22.183 E(NCS )=0.000 E(NOE )=71.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.014 E(kin)=80.586 temperature=4.516 | | Etotal =93.139 grad(E)=0.467 E(BOND)=37.661 E(ANGL)=54.263 | | E(DIHE)=15.169 E(IMPR)=7.565 E(VDW )=16.657 E(ELEC)=58.073 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=8.764 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4486.696 E(kin)=8885.309 temperature=497.972 | | Etotal =-13372.005 grad(E)=35.859 E(BOND)=3315.846 E(ANGL)=2667.206 | | E(DIHE)=1848.036 E(IMPR)=173.131 E(VDW )=842.760 E(ELEC)=-22305.760 | | E(HARM)=0.000 E(CDIH)=20.127 E(NCS )=0.000 E(NOE )=66.650 | | 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 500 steps ----------------------- | E(kin)+E(total)=739.577 E(kin)=99.144 temperature=5.556 | | Etotal =694.937 grad(E)=0.724 E(BOND)=90.293 E(ANGL)=120.308 | | E(DIHE)=21.530 E(IMPR)=15.817 E(VDW )=405.513 E(ELEC)=908.710 | | E(HARM)=0.000 E(CDIH)=5.335 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 | ------------------------------------------------------------------------------- NBONDS: found 766104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3924.234 E(kin)=8920.851 temperature=499.964 | | Etotal =-12845.086 grad(E)=36.306 E(BOND)=3320.390 E(ANGL)=2774.299 | | E(DIHE)=1819.010 E(IMPR)=193.861 E(VDW )=628.385 E(ELEC)=-21683.653 | | E(HARM)=0.000 E(CDIH)=31.460 E(NCS )=0.000 E(NOE )=71.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3934.000 E(kin)=8915.684 temperature=499.674 | | Etotal =-12849.683 grad(E)=36.206 E(BOND)=3348.824 E(ANGL)=2745.122 | | E(DIHE)=1841.936 E(IMPR)=186.044 E(VDW )=672.453 E(ELEC)=-21732.058 | | E(HARM)=0.000 E(CDIH)=22.799 E(NCS )=0.000 E(NOE )=65.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.340 E(kin)=61.656 temperature=3.455 | | Etotal =67.514 grad(E)=0.430 E(BOND)=51.102 E(ANGL)=54.920 | | E(DIHE)=9.403 E(IMPR)=9.370 E(VDW )=28.211 E(ELEC)=42.052 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=8.481 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4436.451 E(kin)=8888.070 temperature=498.127 | | Etotal =-13324.521 grad(E)=35.891 E(BOND)=3318.844 E(ANGL)=2674.289 | | E(DIHE)=1847.481 E(IMPR)=174.305 E(VDW )=827.278 E(ELEC)=-22253.606 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=66.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=722.882 E(kin)=96.736 temperature=5.422 | | Etotal =679.703 grad(E)=0.709 E(BOND)=87.971 E(ANGL)=118.043 | | E(DIHE)=20.797 E(IMPR)=15.786 E(VDW )=389.821 E(ELEC)=882.070 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=7.840 | | 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 765008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3784.570 E(kin)=8834.671 temperature=495.134 | | Etotal =-12619.241 grad(E)=36.793 E(BOND)=3396.533 E(ANGL)=2811.069 | | E(DIHE)=1818.438 E(IMPR)=184.174 E(VDW )=743.927 E(ELEC)=-21679.996 | | E(HARM)=0.000 E(CDIH)=26.090 E(NCS )=0.000 E(NOE )=80.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3812.824 E(kin)=8904.430 temperature=499.044 | | Etotal =-12717.254 grad(E)=36.256 E(BOND)=3351.260 E(ANGL)=2770.888 | | E(DIHE)=1833.801 E(IMPR)=184.406 E(VDW )=669.605 E(ELEC)=-21617.489 | | E(HARM)=0.000 E(CDIH)=23.562 E(NCS )=0.000 E(NOE )=66.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.401 E(kin)=64.746 temperature=3.629 | | Etotal =72.793 grad(E)=0.332 E(BOND)=49.255 E(ANGL)=42.477 | | E(DIHE)=11.008 E(IMPR)=5.527 E(VDW )=23.063 E(ELEC)=43.686 | | E(HARM)=0.000 E(CDIH)=4.720 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 600 steps ----------------------------- | E(kin)+E(total)=-4384.482 E(kin)=8889.434 temperature=498.203 | | Etotal =-13273.915 grad(E)=35.921 E(BOND)=3321.545 E(ANGL)=2682.339 | | E(DIHE)=1846.341 E(IMPR)=175.147 E(VDW )=814.138 E(ELEC)=-22200.596 | | E(HARM)=0.000 E(CDIH)=20.636 E(NCS )=0.000 E(NOE )=66.534 | | 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 600 steps ----------------------- | E(kin)+E(total)=713.413 E(kin)=94.593 temperature=5.301 | | Etotal =672.390 grad(E)=0.693 E(BOND)=85.886 E(ANGL)=116.774 | | E(DIHE)=20.515 E(IMPR)=15.452 E(VDW )=375.820 E(ELEC)=862.716 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=7.904 | | 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 764497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3758.649 E(kin)=8997.917 temperature=504.283 | | Etotal =-12756.566 grad(E)=36.456 E(BOND)=3295.533 E(ANGL)=2795.586 | | E(DIHE)=1834.386 E(IMPR)=194.801 E(VDW )=659.450 E(ELEC)=-21614.724 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=59.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3794.780 E(kin)=8921.545 temperature=500.003 | | Etotal =-12716.325 grad(E)=36.304 E(BOND)=3370.742 E(ANGL)=2744.508 | | E(DIHE)=1810.293 E(IMPR)=192.501 E(VDW )=703.964 E(ELEC)=-21631.861 | | E(HARM)=0.000 E(CDIH)=19.848 E(NCS )=0.000 E(NOE )=73.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.738 E(kin)=64.164 temperature=3.596 | | Etotal =68.098 grad(E)=0.336 E(BOND)=52.219 E(ANGL)=44.544 | | E(DIHE)=11.838 E(IMPR)=4.288 E(VDW )=53.696 E(ELEC)=63.270 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=9.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4339.120 E(kin)=8891.904 temperature=498.342 | | Etotal =-13231.024 grad(E)=35.951 E(BOND)=3325.330 E(ANGL)=2687.121 | | E(DIHE)=1843.568 E(IMPR)=176.482 E(VDW )=805.663 E(ELEC)=-22156.847 | | E(HARM)=0.000 E(CDIH)=20.575 E(NCS )=0.000 E(NOE )=67.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=703.249 E(kin)=93.002 temperature=5.212 | | Etotal =663.147 grad(E)=0.680 E(BOND)=84.798 E(ANGL)=114.080 | | E(DIHE)=22.171 E(IMPR)=15.595 E(VDW )=362.574 E(ELEC)=842.794 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3773.622 E(kin)=8889.324 temperature=498.197 | | Etotal =-12662.946 grad(E)=36.710 E(BOND)=3460.140 E(ANGL)=2770.898 | | E(DIHE)=1813.211 E(IMPR)=193.835 E(VDW )=631.649 E(ELEC)=-21636.748 | | E(HARM)=0.000 E(CDIH)=27.568 E(NCS )=0.000 E(NOE )=76.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.808 E(kin)=8922.045 temperature=500.031 | | Etotal =-12693.853 grad(E)=36.364 E(BOND)=3375.871 E(ANGL)=2738.589 | | E(DIHE)=1835.704 E(IMPR)=192.550 E(VDW )=737.430 E(ELEC)=-21674.742 | | E(HARM)=0.000 E(CDIH)=25.579 E(NCS )=0.000 E(NOE )=75.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.984 E(kin)=62.521 temperature=3.504 | | Etotal =64.315 grad(E)=0.261 E(BOND)=52.515 E(ANGL)=37.347 | | E(DIHE)=11.064 E(IMPR)=4.063 E(VDW )=56.203 E(ELEC)=53.383 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4298.598 E(kin)=8894.057 temperature=498.462 | | Etotal =-13192.655 grad(E)=35.980 E(BOND)=3328.940 E(ANGL)=2690.798 | | E(DIHE)=1843.006 E(IMPR)=177.630 E(VDW )=800.789 E(ELEC)=-22122.411 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=67.661 | | 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 700 steps ----------------------- | E(kin)+E(total)=693.276 E(kin)=91.494 temperature=5.128 | | Etotal =654.053 grad(E)=0.668 E(BOND)=83.925 E(ANGL)=111.176 | | E(DIHE)=21.663 E(IMPR)=15.625 E(VDW )=350.149 E(ELEC)=821.697 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=8.355 | | 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 763582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3741.474 E(kin)=8959.040 temperature=502.104 | | Etotal =-12700.514 grad(E)=36.129 E(BOND)=3389.678 E(ANGL)=2700.710 | | E(DIHE)=1841.920 E(IMPR)=171.702 E(VDW )=603.316 E(ELEC)=-21484.498 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=63.749 | | 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)=-3759.671 E(kin)=8917.778 temperature=499.792 | | Etotal =-12677.449 grad(E)=36.335 E(BOND)=3357.026 E(ANGL)=2742.180 | | E(DIHE)=1845.941 E(IMPR)=182.689 E(VDW )=620.800 E(ELEC)=-21516.195 | | E(HARM)=0.000 E(CDIH)=20.085 E(NCS )=0.000 E(NOE )=70.026 | | 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)=45.586 E(kin)=50.711 temperature=2.842 | | Etotal =64.537 grad(E)=0.170 E(BOND)=47.590 E(ANGL)=28.781 | | E(DIHE)=12.481 E(IMPR)=10.759 E(VDW )=18.312 E(ELEC)=76.233 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=9.643 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4262.669 E(kin)=8895.638 temperature=498.551 | | Etotal =-13158.308 grad(E)=36.004 E(BOND)=3330.812 E(ANGL)=2694.223 | | E(DIHE)=1843.202 E(IMPR)=177.967 E(VDW )=788.790 E(ELEC)=-22081.997 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=67.818 | | 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 750 steps ----------------------- | E(kin)+E(total)=683.228 E(kin)=89.551 temperature=5.019 | | Etotal =645.028 grad(E)=0.653 E(BOND)=82.304 E(ANGL)=108.423 | | E(DIHE)=21.188 E(IMPR)=15.400 E(VDW )=341.275 E(ELEC)=808.349 | | E(HARM)=0.000 E(CDIH)=5.565 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 | ------------------------------------------------------------------------------- NBONDS: found 762892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3850.314 E(kin)=8902.014 temperature=498.908 | | Etotal =-12752.329 grad(E)=36.047 E(BOND)=3366.536 E(ANGL)=2723.883 | | E(DIHE)=1794.960 E(IMPR)=216.048 E(VDW )=650.407 E(ELEC)=-21582.435 | | E(HARM)=0.000 E(CDIH)=25.668 E(NCS )=0.000 E(NOE )=52.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3771.444 E(kin)=8933.122 temperature=500.652 | | Etotal =-12704.566 grad(E)=36.241 E(BOND)=3361.280 E(ANGL)=2723.108 | | E(DIHE)=1828.729 E(IMPR)=188.061 E(VDW )=598.200 E(ELEC)=-21486.276 | | E(HARM)=0.000 E(CDIH)=17.860 E(NCS )=0.000 E(NOE )=64.473 | | 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)=53.204 E(kin)=58.120 temperature=3.257 | | Etotal =77.841 grad(E)=0.188 E(BOND)=50.158 E(ANGL)=25.399 | | E(DIHE)=21.002 E(IMPR)=7.746 E(VDW )=33.554 E(ELEC)=55.070 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=5.847 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-4231.968 E(kin)=8897.981 temperature=498.682 | | Etotal =-13129.949 grad(E)=36.019 E(BOND)=3332.716 E(ANGL)=2696.029 | | E(DIHE)=1842.297 E(IMPR)=178.598 E(VDW )=776.878 E(ELEC)=-22044.764 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=67.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=672.266 E(kin)=88.384 temperature=4.953 | | Etotal =634.428 grad(E)=0.636 E(BOND)=81.007 E(ANGL)=105.404 | | E(DIHE)=21.464 E(IMPR)=15.233 E(VDW )=333.749 E(ELEC)=795.972 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=8.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3899.531 E(kin)=8931.468 temperature=500.559 | | Etotal =-12830.999 grad(E)=35.952 E(BOND)=3281.981 E(ANGL)=2702.769 | | E(DIHE)=1828.196 E(IMPR)=193.823 E(VDW )=542.060 E(ELEC)=-21461.571 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=66.780 | | 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)=-3897.664 E(kin)=8929.064 temperature=500.424 | | Etotal =-12826.728 grad(E)=36.067 E(BOND)=3330.460 E(ANGL)=2699.490 | | E(DIHE)=1825.274 E(IMPR)=190.977 E(VDW )=614.133 E(ELEC)=-21572.317 | | E(HARM)=0.000 E(CDIH)=19.911 E(NCS )=0.000 E(NOE )=65.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.146 E(kin)=52.817 temperature=2.960 | | Etotal =57.467 grad(E)=0.210 E(BOND)=48.587 E(ANGL)=29.199 | | E(DIHE)=7.062 E(IMPR)=10.892 E(VDW )=24.233 E(ELEC)=36.607 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=8.779 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4212.303 E(kin)=8899.809 temperature=498.785 | | Etotal =-13112.112 grad(E)=36.021 E(BOND)=3332.584 E(ANGL)=2696.232 | | E(DIHE)=1841.296 E(IMPR)=179.326 E(VDW )=767.305 E(ELEC)=-22016.973 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=67.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=656.978 E(kin)=87.004 temperature=4.876 | | Etotal =619.764 grad(E)=0.620 E(BOND)=79.469 E(ANGL)=102.505 | | E(DIHE)=21.274 E(IMPR)=15.293 E(VDW )=326.093 E(ELEC)=780.217 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=8.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3838.868 E(kin)=8924.663 temperature=500.178 | | Etotal =-12763.531 grad(E)=36.388 E(BOND)=3272.453 E(ANGL)=2732.481 | | E(DIHE)=1865.123 E(IMPR)=195.519 E(VDW )=649.355 E(ELEC)=-21562.673 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=66.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3840.627 E(kin)=8915.405 temperature=499.659 | | Etotal =-12756.032 grad(E)=36.087 E(BOND)=3335.396 E(ANGL)=2691.219 | | E(DIHE)=1843.793 E(IMPR)=197.902 E(VDW )=615.662 E(ELEC)=-21528.297 | | E(HARM)=0.000 E(CDIH)=20.548 E(NCS )=0.000 E(NOE )=67.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.652 E(kin)=54.757 temperature=3.069 | | Etotal =57.717 grad(E)=0.314 E(BOND)=47.399 E(ANGL)=42.354 | | E(DIHE)=8.724 E(IMPR)=4.197 E(VDW )=29.978 E(ELEC)=58.576 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4191.654 E(kin)=8900.676 temperature=498.833 | | Etotal =-13092.330 grad(E)=36.025 E(BOND)=3332.740 E(ANGL)=2695.954 | | E(DIHE)=1841.435 E(IMPR)=180.358 E(VDW )=758.880 E(ELEC)=-21989.824 | | E(HARM)=0.000 E(CDIH)=20.637 E(NCS )=0.000 E(NOE )=67.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=644.157 E(kin)=85.607 temperature=4.798 | | Etotal =607.952 grad(E)=0.607 E(BOND)=78.037 E(ANGL)=100.123 | | E(DIHE)=20.785 E(IMPR)=15.491 E(VDW )=318.882 E(ELEC)=766.577 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=8.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3839.956 E(kin)=8833.120 temperature=495.047 | | Etotal =-12673.076 grad(E)=36.419 E(BOND)=3279.917 E(ANGL)=2781.109 | | E(DIHE)=1853.469 E(IMPR)=170.928 E(VDW )=642.488 E(ELEC)=-21506.153 | | E(HARM)=0.000 E(CDIH)=31.639 E(NCS )=0.000 E(NOE )=73.528 | | 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)=-3867.544 E(kin)=8920.414 temperature=499.939 | | Etotal =-12787.957 grad(E)=35.963 E(BOND)=3322.136 E(ANGL)=2678.332 | | E(DIHE)=1846.712 E(IMPR)=179.709 E(VDW )=634.575 E(ELEC)=-21539.518 | | E(HARM)=0.000 E(CDIH)=23.152 E(NCS )=0.000 E(NOE )=66.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.312 E(kin)=64.679 temperature=3.625 | | Etotal =68.244 grad(E)=0.341 E(BOND)=52.288 E(ANGL)=54.068 | | E(DIHE)=8.459 E(IMPR)=9.485 E(VDW )=25.378 E(ELEC)=46.401 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=4.667 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-4174.596 E(kin)=8901.715 temperature=498.891 | | Etotal =-13076.310 grad(E)=36.022 E(BOND)=3332.182 E(ANGL)=2695.026 | | E(DIHE)=1841.712 E(IMPR)=180.324 E(VDW )=752.338 E(ELEC)=-21966.124 | | E(HARM)=0.000 E(CDIH)=20.769 E(NCS )=0.000 E(NOE )=67.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=631.173 E(kin)=84.749 temperature=4.750 | | Etotal =595.833 grad(E)=0.596 E(BOND)=76.933 E(ANGL)=98.317 | | E(DIHE)=20.357 E(IMPR)=15.234 E(VDW )=311.670 E(ELEC)=752.952 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=8.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3739.188 E(kin)=8886.260 temperature=498.025 | | Etotal =-12625.448 grad(E)=36.331 E(BOND)=3290.132 E(ANGL)=2807.405 | | E(DIHE)=1820.651 E(IMPR)=191.477 E(VDW )=641.567 E(ELEC)=-21459.954 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=65.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.648 E(kin)=8909.952 temperature=499.353 | | Etotal =-12649.600 grad(E)=36.083 E(BOND)=3325.760 E(ANGL)=2720.639 | | E(DIHE)=1828.494 E(IMPR)=184.184 E(VDW )=653.469 E(ELEC)=-21457.379 | | E(HARM)=0.000 E(CDIH)=21.784 E(NCS )=0.000 E(NOE )=73.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.756 E(kin)=63.105 temperature=3.537 | | Etotal =74.556 grad(E)=0.290 E(BOND)=46.372 E(ANGL)=44.089 | | E(DIHE)=10.512 E(IMPR)=5.106 E(VDW )=25.495 E(ELEC)=37.759 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4152.848 E(kin)=8902.126 temperature=498.915 | | Etotal =-13054.975 grad(E)=36.025 E(BOND)=3331.861 E(ANGL)=2696.307 | | E(DIHE)=1841.052 E(IMPR)=180.517 E(VDW )=747.395 E(ELEC)=-21940.687 | | E(HARM)=0.000 E(CDIH)=20.820 E(NCS )=0.000 E(NOE )=67.762 | | 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 1000 steps ----------------------- | E(kin)+E(total)=622.586 E(kin)=83.819 temperature=4.698 | | Etotal =588.382 grad(E)=0.585 E(BOND)=75.712 E(ANGL)=96.495 | | E(DIHE)=20.187 E(IMPR)=14.916 E(VDW )=304.595 E(ELEC)=742.263 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3914.953 E(kin)=8889.339 temperature=498.198 | | Etotal =-12804.292 grad(E)=35.770 E(BOND)=3256.980 E(ANGL)=2755.188 | | E(DIHE)=1815.826 E(IMPR)=188.748 E(VDW )=621.072 E(ELEC)=-21514.222 | | E(HARM)=0.000 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=62.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3820.109 E(kin)=8942.810 temperature=501.195 | | Etotal =-12762.919 grad(E)=35.947 E(BOND)=3310.714 E(ANGL)=2751.333 | | E(DIHE)=1815.136 E(IMPR)=195.788 E(VDW )=644.554 E(ELEC)=-21562.064 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=63.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.671 E(kin)=54.702 temperature=3.066 | | Etotal =83.578 grad(E)=0.322 E(BOND)=55.847 E(ANGL)=44.329 | | E(DIHE)=9.119 E(IMPR)=4.486 E(VDW )=33.199 E(ELEC)=62.821 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=6.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4137.004 E(kin)=8904.064 temperature=499.023 | | Etotal =-13041.067 grad(E)=36.021 E(BOND)=3330.854 E(ANGL)=2698.927 | | E(DIHE)=1839.817 E(IMPR)=181.244 E(VDW )=742.497 E(ELEC)=-21922.657 | | E(HARM)=0.000 E(CDIH)=20.712 E(NCS )=0.000 E(NOE )=67.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=611.858 E(kin)=83.118 temperature=4.658 | | Etotal =577.848 grad(E)=0.575 E(BOND)=75.021 E(ANGL)=95.388 | | E(DIHE)=20.556 E(IMPR)=14.948 E(VDW )=298.148 E(ELEC)=728.977 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=8.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3896.524 E(kin)=8933.395 temperature=500.667 | | Etotal =-12829.919 grad(E)=35.873 E(BOND)=3325.528 E(ANGL)=2656.463 | | E(DIHE)=1794.809 E(IMPR)=173.891 E(VDW )=565.719 E(ELEC)=-21445.354 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=83.477 | | 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)=-3859.665 E(kin)=8920.276 temperature=499.932 | | Etotal =-12779.941 grad(E)=35.950 E(BOND)=3312.902 E(ANGL)=2683.607 | | E(DIHE)=1823.062 E(IMPR)=187.843 E(VDW )=606.087 E(ELEC)=-21486.939 | | E(HARM)=0.000 E(CDIH)=19.763 E(NCS )=0.000 E(NOE )=73.733 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.327 E(kin)=55.186 temperature=3.093 | | Etotal =56.039 grad(E)=0.253 E(BOND)=49.331 E(ANGL)=34.428 | | E(DIHE)=10.715 E(IMPR)=9.969 E(VDW )=25.527 E(ELEC)=41.804 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4124.397 E(kin)=8904.801 temperature=499.064 | | Etotal =-13029.198 grad(E)=36.018 E(BOND)=3330.038 E(ANGL)=2698.231 | | E(DIHE)=1839.056 E(IMPR)=181.544 E(VDW )=736.297 E(ELEC)=-21902.852 | | E(HARM)=0.000 E(CDIH)=20.669 E(NCS )=0.000 E(NOE )=67.820 | | 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 1100 steps ----------------------- | E(kin)+E(total)=600.594 E(kin)=82.125 temperature=4.603 | | Etotal =567.303 grad(E)=0.565 E(BOND)=74.141 E(ANGL)=93.538 | | E(DIHE)=20.512 E(IMPR)=14.822 E(VDW )=292.726 E(ELEC)=718.032 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=8.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3883.510 E(kin)=8944.702 temperature=501.301 | | Etotal =-12828.212 grad(E)=35.758 E(BOND)=3250.951 E(ANGL)=2698.910 | | E(DIHE)=1822.685 E(IMPR)=182.942 E(VDW )=760.183 E(ELEC)=-21636.951 | | E(HARM)=0.000 E(CDIH)=17.644 E(NCS )=0.000 E(NOE )=75.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3872.482 E(kin)=8919.799 temperature=499.905 | | Etotal =-12792.281 grad(E)=35.952 E(BOND)=3323.210 E(ANGL)=2682.070 | | E(DIHE)=1821.895 E(IMPR)=183.601 E(VDW )=695.708 E(ELEC)=-21589.830 | | E(HARM)=0.000 E(CDIH)=21.450 E(NCS )=0.000 E(NOE )=69.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.518 E(kin)=53.175 temperature=2.980 | | Etotal =50.904 grad(E)=0.188 E(BOND)=46.508 E(ANGL)=49.715 | | E(DIHE)=10.855 E(IMPR)=6.711 E(VDW )=53.061 E(ELEC)=67.007 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=8.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4113.445 E(kin)=8905.453 temperature=499.101 | | Etotal =-13018.897 grad(E)=36.015 E(BOND)=3329.741 E(ANGL)=2697.528 | | E(DIHE)=1838.310 E(IMPR)=181.633 E(VDW )=734.532 E(ELEC)=-21889.242 | | E(HARM)=0.000 E(CDIH)=20.703 E(NCS )=0.000 E(NOE )=67.898 | | 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 1150 steps ----------------------- | E(kin)+E(total)=589.646 E(kin)=81.139 temperature=4.547 | | Etotal =557.034 grad(E)=0.554 E(BOND)=73.170 E(ANGL)=92.126 | | E(DIHE)=20.489 E(IMPR)=14.569 E(VDW )=286.625 E(ELEC)=705.283 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=8.284 | | 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 776071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3941.449 E(kin)=8976.861 temperature=503.103 | | Etotal =-12918.311 grad(E)=35.967 E(BOND)=3211.399 E(ANGL)=2697.927 | | E(DIHE)=1808.506 E(IMPR)=198.062 E(VDW )=753.064 E(ELEC)=-21676.853 | | E(HARM)=0.000 E(CDIH)=12.227 E(NCS )=0.000 E(NOE )=77.359 | | 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)=-3871.300 E(kin)=8930.860 temperature=500.525 | | Etotal =-12802.160 grad(E)=35.965 E(BOND)=3319.603 E(ANGL)=2703.294 | | E(DIHE)=1817.659 E(IMPR)=184.356 E(VDW )=772.763 E(ELEC)=-21686.806 | | E(HARM)=0.000 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=68.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.324 E(kin)=45.761 temperature=2.565 | | Etotal =60.728 grad(E)=0.131 E(BOND)=41.896 E(ANGL)=36.887 | | E(DIHE)=5.992 E(IMPR)=7.085 E(VDW )=23.745 E(ELEC)=27.417 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=6.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4103.355 E(kin)=8906.511 temperature=499.160 | | Etotal =-13009.867 grad(E)=36.013 E(BOND)=3329.318 E(ANGL)=2697.768 | | E(DIHE)=1837.449 E(IMPR)=181.747 E(VDW )=736.125 E(ELEC)=-21880.807 | | E(HARM)=0.000 E(CDIH)=20.596 E(NCS )=0.000 E(NOE )=67.937 | | 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 1200 steps ----------------------- | E(kin)+E(total)=579.298 E(kin)=80.139 temperature=4.491 | | Etotal =547.163 grad(E)=0.543 E(BOND)=72.167 E(ANGL)=90.508 | | E(DIHE)=20.514 E(IMPR)=14.346 E(VDW )=280.736 E(ELEC)=691.640 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=8.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3822.562 E(kin)=8993.055 temperature=504.011 | | Etotal =-12815.617 grad(E)=35.862 E(BOND)=3215.307 E(ANGL)=2740.628 | | E(DIHE)=1841.548 E(IMPR)=177.094 E(VDW )=638.938 E(ELEC)=-21508.796 | | E(HARM)=0.000 E(CDIH)=24.761 E(NCS )=0.000 E(NOE )=54.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3897.958 E(kin)=8906.834 temperature=499.178 | | Etotal =-12804.792 grad(E)=35.943 E(BOND)=3312.842 E(ANGL)=2677.907 | | E(DIHE)=1832.217 E(IMPR)=181.329 E(VDW )=656.281 E(ELEC)=-21548.850 | | E(HARM)=0.000 E(CDIH)=19.627 E(NCS )=0.000 E(NOE )=63.855 | | 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)=46.721 E(kin)=58.398 temperature=3.273 | | Etotal =70.176 grad(E)=0.206 E(BOND)=61.049 E(ANGL)=36.093 | | E(DIHE)=11.979 E(IMPR)=6.259 E(VDW )=30.470 E(ELEC)=71.942 | | E(HARM)=0.000 E(CDIH)=4.464 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4095.139 E(kin)=8906.524 temperature=499.161 | | Etotal =-13001.664 grad(E)=36.010 E(BOND)=3328.659 E(ANGL)=2696.974 | | E(DIHE)=1837.240 E(IMPR)=181.730 E(VDW )=732.931 E(ELEC)=-21867.529 | | E(HARM)=0.000 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=67.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=569.096 E(kin)=79.384 temperature=4.449 | | Etotal =537.795 grad(E)=0.534 E(BOND)=71.828 E(ANGL)=89.057 | | E(DIHE)=20.268 E(IMPR)=14.112 E(VDW )=275.576 E(ELEC)=680.933 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=8.267 | | 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 777110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3867.145 E(kin)=8940.356 temperature=501.057 | | Etotal =-12807.500 grad(E)=35.883 E(BOND)=3370.196 E(ANGL)=2618.072 | | E(DIHE)=1827.115 E(IMPR)=182.125 E(VDW )=707.652 E(ELEC)=-21582.151 | | E(HARM)=0.000 E(CDIH)=12.724 E(NCS )=0.000 E(NOE )=56.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3847.749 E(kin)=8926.329 temperature=500.271 | | Etotal =-12774.079 grad(E)=35.986 E(BOND)=3322.951 E(ANGL)=2653.933 | | E(DIHE)=1840.264 E(IMPR)=175.083 E(VDW )=739.175 E(ELEC)=-21589.779 | | E(HARM)=0.000 E(CDIH)=19.976 E(NCS )=0.000 E(NOE )=64.318 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.928 E(kin)=48.087 temperature=2.695 | | Etotal =47.434 grad(E)=0.217 E(BOND)=45.521 E(ANGL)=41.501 | | E(DIHE)=8.662 E(IMPR)=5.616 E(VDW )=44.164 E(ELEC)=50.477 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=5.951 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4085.624 E(kin)=8907.286 temperature=499.204 | | Etotal =-12992.910 grad(E)=36.009 E(BOND)=3328.440 E(ANGL)=2695.318 | | E(DIHE)=1837.356 E(IMPR)=181.474 E(VDW )=733.172 E(ELEC)=-21856.846 | | E(HARM)=0.000 E(CDIH)=20.535 E(NCS )=0.000 E(NOE )=67.641 | | 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 1300 steps ----------------------- | E(kin)+E(total)=560.073 E(kin)=78.504 temperature=4.400 | | Etotal =529.246 grad(E)=0.525 E(BOND)=71.005 E(ANGL)=88.096 | | E(DIHE)=19.955 E(IMPR)=13.941 E(VDW )=270.366 E(ELEC)=669.916 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=8.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3832.614 E(kin)=8871.512 temperature=497.199 | | Etotal =-12704.126 grad(E)=36.085 E(BOND)=3415.442 E(ANGL)=2651.927 | | E(DIHE)=1815.750 E(IMPR)=178.713 E(VDW )=723.321 E(ELEC)=-21589.780 | | E(HARM)=0.000 E(CDIH)=26.570 E(NCS )=0.000 E(NOE )=73.930 | | 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)=-3837.723 E(kin)=8915.315 temperature=499.654 | | Etotal =-12753.038 grad(E)=35.999 E(BOND)=3324.630 E(ANGL)=2652.773 | | E(DIHE)=1817.117 E(IMPR)=178.836 E(VDW )=713.230 E(ELEC)=-21528.227 | | E(HARM)=0.000 E(CDIH)=20.095 E(NCS )=0.000 E(NOE )=68.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.145 E(kin)=59.884 temperature=3.356 | | Etotal =61.294 grad(E)=0.281 E(BOND)=54.407 E(ANGL)=42.417 | | E(DIHE)=5.985 E(IMPR)=4.735 E(VDW )=25.606 E(ELEC)=31.630 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=10.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4076.443 E(kin)=8907.583 temperature=499.220 | | Etotal =-12984.026 grad(E)=36.009 E(BOND)=3328.299 E(ANGL)=2693.743 | | E(DIHE)=1836.607 E(IMPR)=181.377 E(VDW )=732.433 E(ELEC)=-21844.675 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=67.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=551.621 E(kin)=77.908 temperature=4.366 | | Etotal =521.458 grad(E)=0.518 E(BOND)=70.463 E(ANGL)=87.205 | | E(DIHE)=19.985 E(IMPR)=13.719 E(VDW )=265.385 E(ELEC)=660.344 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=8.296 | | 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 776362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3936.228 E(kin)=8841.116 temperature=495.495 | | Etotal =-12777.344 grad(E)=35.923 E(BOND)=3367.230 E(ANGL)=2716.180 | | E(DIHE)=1828.714 E(IMPR)=198.625 E(VDW )=741.186 E(ELEC)=-21702.395 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=54.312 | | 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)=-3876.503 E(kin)=8933.195 temperature=500.656 | | Etotal =-12809.698 grad(E)=35.956 E(BOND)=3314.665 E(ANGL)=2660.975 | | E(DIHE)=1828.127 E(IMPR)=184.271 E(VDW )=730.284 E(ELEC)=-21611.777 | | E(HARM)=0.000 E(CDIH)=23.389 E(NCS )=0.000 E(NOE )=60.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.925 E(kin)=49.215 temperature=2.758 | | Etotal =59.301 grad(E)=0.160 E(BOND)=49.737 E(ANGL)=36.088 | | E(DIHE)=5.465 E(IMPR)=6.965 E(VDW )=25.969 E(ELEC)=29.123 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4069.302 E(kin)=8908.498 temperature=499.272 | | Etotal =-12977.800 grad(E)=36.007 E(BOND)=3327.812 E(ANGL)=2692.572 | | E(DIHE)=1836.304 E(IMPR)=181.480 E(VDW )=732.356 E(ELEC)=-21836.357 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=67.412 | | 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 1400 steps ----------------------- | E(kin)+E(total)=543.008 E(kin)=77.214 temperature=4.327 | | Etotal =513.205 grad(E)=0.510 E(BOND)=69.875 E(ANGL)=86.119 | | E(DIHE)=19.715 E(IMPR)=13.547 E(VDW )=260.649 E(ELEC)=649.907 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=8.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3866.429 E(kin)=8870.308 temperature=497.131 | | Etotal =-12736.737 grad(E)=36.209 E(BOND)=3389.171 E(ANGL)=2655.380 | | E(DIHE)=1823.111 E(IMPR)=183.410 E(VDW )=489.996 E(ELEC)=-21372.694 | | E(HARM)=0.000 E(CDIH)=21.766 E(NCS )=0.000 E(NOE )=73.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3885.309 E(kin)=8914.325 temperature=499.598 | | Etotal =-12799.634 grad(E)=35.947 E(BOND)=3296.382 E(ANGL)=2671.516 | | E(DIHE)=1833.454 E(IMPR)=182.163 E(VDW )=609.313 E(ELEC)=-21481.765 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=68.440 | | 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)=52.486 E(kin)=56.005 temperature=3.139 | | Etotal =71.501 grad(E)=0.182 E(BOND)=50.845 E(ANGL)=48.566 | | E(DIHE)=10.296 E(IMPR)=6.968 E(VDW )=71.791 E(ELEC)=106.233 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=13.473 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-4062.957 E(kin)=8908.699 temperature=499.283 | | Etotal =-12971.656 grad(E)=36.005 E(BOND)=3326.728 E(ANGL)=2691.846 | | E(DIHE)=1836.206 E(IMPR)=181.504 E(VDW )=728.113 E(ELEC)=-21824.130 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=67.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=534.708 E(kin)=76.588 temperature=4.292 | | Etotal =505.500 grad(E)=0.502 E(BOND)=69.543 E(ANGL)=85.187 | | E(DIHE)=19.473 E(IMPR)=13.375 E(VDW )=257.443 E(ELEC)=642.176 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=8.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3774.374 E(kin)=8924.416 temperature=500.164 | | Etotal =-12698.790 grad(E)=35.881 E(BOND)=3332.507 E(ANGL)=2640.261 | | E(DIHE)=1820.420 E(IMPR)=184.302 E(VDW )=661.271 E(ELEC)=-21428.732 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=75.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3811.936 E(kin)=8910.386 temperature=499.377 | | Etotal =-12722.322 grad(E)=36.052 E(BOND)=3314.264 E(ANGL)=2676.920 | | E(DIHE)=1817.407 E(IMPR)=182.765 E(VDW )=572.394 E(ELEC)=-21379.039 | | E(HARM)=0.000 E(CDIH)=20.400 E(NCS )=0.000 E(NOE )=72.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.998 E(kin)=62.168 temperature=3.484 | | Etotal =72.452 grad(E)=0.308 E(BOND)=46.299 E(ANGL)=48.993 | | E(DIHE)=6.688 E(IMPR)=6.760 E(VDW )=60.411 E(ELEC)=44.376 | | E(HARM)=0.000 E(CDIH)=3.632 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 1500 steps ----------------------------- | E(kin)+E(total)=-4054.590 E(kin)=8908.755 temperature=499.286 | | Etotal =-12963.345 grad(E)=36.006 E(BOND)=3326.313 E(ANGL)=2691.349 | | E(DIHE)=1835.579 E(IMPR)=181.546 E(VDW )=722.923 E(ELEC)=-21809.294 | | E(HARM)=0.000 E(CDIH)=20.622 E(NCS )=0.000 E(NOE )=67.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=527.706 E(kin)=76.152 temperature=4.268 | | Etotal =499.191 grad(E)=0.497 E(BOND)=68.931 E(ANGL)=84.275 | | E(DIHE)=19.479 E(IMPR)=13.210 E(VDW )=254.894 E(ELEC)=636.469 | | E(HARM)=0.000 E(CDIH)=5.501 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 | ------------------------------------------------------------------------------- NBONDS: found 773065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3763.608 E(kin)=8977.208 temperature=503.122 | | Etotal =-12740.816 grad(E)=35.768 E(BOND)=3257.277 E(ANGL)=2657.651 | | E(DIHE)=1858.492 E(IMPR)=174.529 E(VDW )=617.835 E(ELEC)=-21388.121 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=70.960 | | 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)=-3767.102 E(kin)=8922.082 temperature=500.033 | | Etotal =-12689.184 grad(E)=36.053 E(BOND)=3305.205 E(ANGL)=2670.302 | | E(DIHE)=1829.269 E(IMPR)=175.711 E(VDW )=628.519 E(ELEC)=-21391.889 | | E(HARM)=0.000 E(CDIH)=21.321 E(NCS )=0.000 E(NOE )=72.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.309 E(kin)=41.073 temperature=2.302 | | Etotal =41.528 grad(E)=0.177 E(BOND)=49.389 E(ANGL)=42.246 | | E(DIHE)=11.067 E(IMPR)=7.809 E(VDW )=29.946 E(ELEC)=32.657 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=7.953 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-4045.316 E(kin)=8909.185 temperature=499.310 | | Etotal =-12954.501 grad(E)=36.008 E(BOND)=3325.632 E(ANGL)=2690.670 | | E(DIHE)=1835.375 E(IMPR)=181.357 E(VDW )=719.877 E(ELEC)=-21795.829 | | E(HARM)=0.000 E(CDIH)=20.644 E(NCS )=0.000 E(NOE )=67.771 | | 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 1550 steps ----------------------- | E(kin)+E(total)=521.612 E(kin)=75.313 temperature=4.221 | | Etotal =493.513 grad(E)=0.490 E(BOND)=68.489 E(ANGL)=83.334 | | E(DIHE)=19.298 E(IMPR)=13.111 E(VDW )=251.360 E(ELEC)=630.474 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=8.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3832.909 E(kin)=8928.853 temperature=500.412 | | Etotal =-12761.761 grad(E)=35.993 E(BOND)=3346.084 E(ANGL)=2543.808 | | E(DIHE)=1836.085 E(IMPR)=176.784 E(VDW )=648.084 E(ELEC)=-21391.022 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=62.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.483 E(kin)=8929.148 temperature=500.429 | | Etotal =-12765.631 grad(E)=36.011 E(BOND)=3309.758 E(ANGL)=2639.212 | | E(DIHE)=1848.893 E(IMPR)=177.410 E(VDW )=668.928 E(ELEC)=-21496.416 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=65.123 | | 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)=30.115 E(kin)=49.904 temperature=2.797 | | Etotal =52.736 grad(E)=0.306 E(BOND)=40.614 E(ANGL)=48.224 | | E(DIHE)=7.183 E(IMPR)=2.391 E(VDW )=26.180 E(ELEC)=60.082 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=11.322 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-4038.790 E(kin)=8909.809 temperature=499.345 | | Etotal =-12948.599 grad(E)=36.008 E(BOND)=3325.136 E(ANGL)=2689.062 | | E(DIHE)=1835.798 E(IMPR)=181.234 E(VDW )=718.285 E(ELEC)=-21786.472 | | E(HARM)=0.000 E(CDIH)=20.670 E(NCS )=0.000 E(NOE )=67.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=514.709 E(kin)=74.730 temperature=4.188 | | Etotal =486.940 grad(E)=0.485 E(BOND)=67.848 E(ANGL)=82.948 | | E(DIHE)=19.181 E(IMPR)=12.929 E(VDW )=247.604 E(ELEC)=622.819 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3734.880 E(kin)=8926.331 temperature=500.271 | | Etotal =-12661.212 grad(E)=35.692 E(BOND)=3224.205 E(ANGL)=2663.530 | | E(DIHE)=1811.070 E(IMPR)=161.613 E(VDW )=687.664 E(ELEC)=-21307.321 | | E(HARM)=0.000 E(CDIH)=26.146 E(NCS )=0.000 E(NOE )=71.882 | | 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)=-3789.184 E(kin)=8908.228 temperature=499.257 | | Etotal =-12697.412 grad(E)=35.993 E(BOND)=3297.333 E(ANGL)=2631.770 | | E(DIHE)=1814.827 E(IMPR)=173.219 E(VDW )=672.974 E(ELEC)=-21378.760 | | E(HARM)=0.000 E(CDIH)=23.214 E(NCS )=0.000 E(NOE )=68.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.528 E(kin)=42.919 temperature=2.405 | | Etotal =54.553 grad(E)=0.209 E(BOND)=44.200 E(ANGL)=49.300 | | E(DIHE)=11.125 E(IMPR)=6.164 E(VDW )=18.799 E(ELEC)=38.131 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=10.977 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-4031.226 E(kin)=8909.761 temperature=499.342 | | Etotal =-12940.988 grad(E)=36.008 E(BOND)=3324.293 E(ANGL)=2687.326 | | E(DIHE)=1835.162 E(IMPR)=180.991 E(VDW )=716.912 E(ELEC)=-21774.117 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=67.698 | | 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 1650 steps ----------------------- | E(kin)+E(total)=508.685 E(kin)=73.968 temperature=4.146 | | Etotal =481.528 grad(E)=0.479 E(BOND)=67.422 E(ANGL)=82.716 | | E(DIHE)=19.324 E(IMPR)=12.851 E(VDW )=243.969 E(ELEC)=617.314 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=8.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3691.530 E(kin)=8915.213 temperature=499.648 | | Etotal =-12606.743 grad(E)=36.194 E(BOND)=3311.310 E(ANGL)=2659.559 | | E(DIHE)=1830.085 E(IMPR)=175.869 E(VDW )=488.793 E(ELEC)=-21173.003 | | E(HARM)=0.000 E(CDIH)=22.146 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3672.055 E(kin)=8918.528 temperature=499.834 | | Etotal =-12590.583 grad(E)=36.061 E(BOND)=3301.793 E(ANGL)=2645.929 | | E(DIHE)=1821.244 E(IMPR)=172.918 E(VDW )=600.883 E(ELEC)=-21226.827 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=73.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.690 E(kin)=54.289 temperature=3.043 | | Etotal =54.386 grad(E)=0.177 E(BOND)=52.590 E(ANGL)=42.287 | | E(DIHE)=4.116 E(IMPR)=7.916 E(VDW )=62.985 E(ELEC)=46.822 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4020.663 E(kin)=8910.019 temperature=499.357 | | Etotal =-12930.682 grad(E)=36.009 E(BOND)=3323.631 E(ANGL)=2686.108 | | E(DIHE)=1834.753 E(IMPR)=180.754 E(VDW )=713.500 E(ELEC)=-21758.021 | | E(HARM)=0.000 E(CDIH)=20.739 E(NCS )=0.000 E(NOE )=67.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=504.830 E(kin)=73.480 temperature=4.118 | | Etotal =478.165 grad(E)=0.473 E(BOND)=67.141 E(ANGL)=82.111 | | E(DIHE)=19.196 E(IMPR)=12.806 E(VDW )=241.394 E(ELEC)=615.210 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=8.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3736.451 E(kin)=9025.338 temperature=505.820 | | Etotal =-12761.789 grad(E)=35.831 E(BOND)=3228.037 E(ANGL)=2682.648 | | E(DIHE)=1834.889 E(IMPR)=178.701 E(VDW )=631.011 E(ELEC)=-21417.036 | | E(HARM)=0.000 E(CDIH)=18.347 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3728.947 E(kin)=8928.493 temperature=500.392 | | Etotal =-12657.440 grad(E)=36.039 E(BOND)=3303.149 E(ANGL)=2676.628 | | E(DIHE)=1827.726 E(IMPR)=184.036 E(VDW )=636.364 E(ELEC)=-21384.086 | | E(HARM)=0.000 E(CDIH)=21.090 E(NCS )=0.000 E(NOE )=77.653 | | 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)=25.548 E(kin)=58.868 temperature=3.299 | | Etotal =60.042 grad(E)=0.240 E(BOND)=52.066 E(ANGL)=47.387 | | E(DIHE)=4.194 E(IMPR)=8.926 E(VDW )=65.328 E(ELEC)=83.388 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=6.599 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-4012.328 E(kin)=8910.547 temperature=499.386 | | Etotal =-12922.875 grad(E)=36.010 E(BOND)=3323.046 E(ANGL)=2685.837 | | E(DIHE)=1834.552 E(IMPR)=180.848 E(VDW )=711.296 E(ELEC)=-21747.337 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=68.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=499.952 E(kin)=73.167 temperature=4.101 | | Etotal =473.587 grad(E)=0.468 E(BOND)=66.844 E(ANGL)=81.340 | | E(DIHE)=18.969 E(IMPR)=12.723 E(VDW )=238.523 E(ELEC)=609.713 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=8.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3691.915 E(kin)=8857.724 temperature=496.426 | | Etotal =-12549.639 grad(E)=36.381 E(BOND)=3350.925 E(ANGL)=2640.564 | | E(DIHE)=1833.048 E(IMPR)=179.999 E(VDW )=600.849 E(ELEC)=-21232.814 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=67.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3738.758 E(kin)=8914.721 temperature=499.620 | | Etotal =-12653.479 grad(E)=35.944 E(BOND)=3283.956 E(ANGL)=2640.443 | | E(DIHE)=1835.032 E(IMPR)=177.947 E(VDW )=620.845 E(ELEC)=-21301.032 | | E(HARM)=0.000 E(CDIH)=18.883 E(NCS )=0.000 E(NOE )=70.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.075 E(kin)=65.085 temperature=3.648 | | Etotal =67.627 grad(E)=0.277 E(BOND)=55.399 E(ANGL)=49.244 | | E(DIHE)=8.120 E(IMPR)=3.710 E(VDW )=34.615 E(ELEC)=38.731 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=5.680 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-4004.729 E(kin)=8910.663 temperature=499.393 | | Etotal =-12915.391 grad(E)=36.008 E(BOND)=3321.960 E(ANGL)=2684.576 | | E(DIHE)=1834.566 E(IMPR)=180.767 E(VDW )=708.783 E(ELEC)=-21734.939 | | E(HARM)=0.000 E(CDIH)=20.697 E(NCS )=0.000 E(NOE )=68.199 | | 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 1800 steps ----------------------- | E(kin)+E(total)=495.023 E(kin)=72.958 temperature=4.089 | | Etotal =469.192 grad(E)=0.464 E(BOND)=66.862 E(ANGL)=80.966 | | E(DIHE)=18.753 E(IMPR)=12.570 E(VDW )=235.727 E(ELEC)=605.677 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=8.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3788.101 E(kin)=8922.621 temperature=500.063 | | Etotal =-12710.721 grad(E)=36.094 E(BOND)=3322.152 E(ANGL)=2624.658 | | E(DIHE)=1793.441 E(IMPR)=178.140 E(VDW )=543.990 E(ELEC)=-21244.215 | | E(HARM)=0.000 E(CDIH)=19.098 E(NCS )=0.000 E(NOE )=52.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.765 E(kin)=8934.043 temperature=500.703 | | Etotal =-12676.808 grad(E)=35.923 E(BOND)=3291.847 E(ANGL)=2648.746 | | E(DIHE)=1824.430 E(IMPR)=180.285 E(VDW )=558.590 E(ELEC)=-21271.808 | | E(HARM)=0.000 E(CDIH)=19.672 E(NCS )=0.000 E(NOE )=71.429 | | 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)=35.138 E(kin)=47.705 temperature=2.674 | | Etotal =58.211 grad(E)=0.261 E(BOND)=51.607 E(ANGL)=39.874 | | E(DIHE)=11.951 E(IMPR)=7.569 E(VDW )=15.748 E(ELEC)=29.563 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3997.649 E(kin)=8911.295 temperature=499.428 | | Etotal =-12908.943 grad(E)=36.006 E(BOND)=3321.146 E(ANGL)=2683.608 | | E(DIHE)=1834.292 E(IMPR)=180.754 E(VDW )=704.724 E(ELEC)=-21722.422 | | E(HARM)=0.000 E(CDIH)=20.669 E(NCS )=0.000 E(NOE )=68.286 | | 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 1850 steps ----------------------- | E(kin)+E(total)=490.166 E(kin)=72.491 temperature=4.063 | | Etotal =464.521 grad(E)=0.460 E(BOND)=66.675 E(ANGL)=80.343 | | E(DIHE)=18.674 E(IMPR)=12.461 E(VDW )=233.806 E(ELEC)=602.157 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=8.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3659.511 E(kin)=8873.399 temperature=497.305 | | Etotal =-12532.910 grad(E)=35.980 E(BOND)=3321.543 E(ANGL)=2609.797 | | E(DIHE)=1773.558 E(IMPR)=187.763 E(VDW )=541.223 E(ELEC)=-21045.780 | | E(HARM)=0.000 E(CDIH)=13.655 E(NCS )=0.000 E(NOE )=65.330 | | 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)=-3772.388 E(kin)=8903.872 temperature=499.012 | | Etotal =-12676.260 grad(E)=35.931 E(BOND)=3290.324 E(ANGL)=2660.115 | | E(DIHE)=1797.469 E(IMPR)=179.089 E(VDW )=532.198 E(ELEC)=-21219.990 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=63.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.333 E(kin)=53.810 temperature=3.016 | | Etotal =76.684 grad(E)=0.288 E(BOND)=48.915 E(ANGL)=43.780 | | E(DIHE)=10.410 E(IMPR)=8.838 E(VDW )=30.056 E(ELEC)=100.072 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=9.057 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3991.721 E(kin)=8911.099 temperature=499.417 | | Etotal =-12902.820 grad(E)=36.004 E(BOND)=3320.335 E(ANGL)=2682.990 | | E(DIHE)=1833.323 E(IMPR)=180.710 E(VDW )=700.184 E(ELEC)=-21709.201 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=68.172 | | 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 1900 steps ----------------------- | E(kin)+E(total)=485.054 E(kin)=72.071 temperature=4.039 | | Etotal =460.048 grad(E)=0.456 E(BOND)=66.452 E(ANGL)=79.685 | | E(DIHE)=19.420 E(IMPR)=12.382 E(VDW )=232.407 E(ELEC)=599.819 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=8.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3607.119 E(kin)=8964.732 temperature=502.423 | | Etotal =-12571.851 grad(E)=35.773 E(BOND)=3310.679 E(ANGL)=2656.114 | | E(DIHE)=1830.529 E(IMPR)=180.257 E(VDW )=589.836 E(ELEC)=-21227.404 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=70.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3616.442 E(kin)=8916.562 temperature=499.724 | | Etotal =-12533.004 grad(E)=36.118 E(BOND)=3310.399 E(ANGL)=2675.343 | | E(DIHE)=1802.287 E(IMPR)=185.097 E(VDW )=596.409 E(ELEC)=-21191.335 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=69.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.930 E(kin)=50.495 temperature=2.830 | | Etotal =52.793 grad(E)=0.258 E(BOND)=42.035 E(ANGL)=43.497 | | E(DIHE)=21.301 E(IMPR)=4.150 E(VDW )=12.888 E(ELEC)=46.864 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=5.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3982.098 E(kin)=8911.239 temperature=499.425 | | Etotal =-12893.338 grad(E)=36.007 E(BOND)=3320.081 E(ANGL)=2682.794 | | E(DIHE)=1832.527 E(IMPR)=180.823 E(VDW )=697.523 E(ELEC)=-21695.922 | | E(HARM)=0.000 E(CDIH)=20.625 E(NCS )=0.000 E(NOE )=68.213 | | 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 1950 steps ----------------------- | E(kin)+E(total)=482.470 E(kin)=71.604 temperature=4.013 | | Etotal =457.936 grad(E)=0.453 E(BOND)=65.958 E(ANGL)=78.974 | | E(DIHE)=20.079 E(IMPR)=12.260 E(VDW )=230.003 E(ELEC)=597.758 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=8.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3650.208 E(kin)=8952.752 temperature=501.752 | | Etotal =-12602.960 grad(E)=35.790 E(BOND)=3265.829 E(ANGL)=2638.398 | | E(DIHE)=1819.470 E(IMPR)=186.316 E(VDW )=633.595 E(ELEC)=-21247.064 | | E(HARM)=0.000 E(CDIH)=27.700 E(NCS )=0.000 E(NOE )=72.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3649.277 E(kin)=8927.509 temperature=500.337 | | Etotal =-12576.785 grad(E)=36.027 E(BOND)=3296.521 E(ANGL)=2661.569 | | E(DIHE)=1820.827 E(IMPR)=180.480 E(VDW )=553.346 E(ELEC)=-21177.387 | | E(HARM)=0.000 E(CDIH)=19.701 E(NCS )=0.000 E(NOE )=68.157 | | 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)=26.542 E(kin)=52.464 temperature=2.940 | | Etotal =53.354 grad(E)=0.229 E(BOND)=48.642 E(ANGL)=33.223 | | E(DIHE)=7.329 E(IMPR)=7.277 E(VDW )=46.543 E(ELEC)=52.587 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=8.257 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3973.778 E(kin)=8911.646 temperature=499.448 | | Etotal =-12885.424 grad(E)=36.007 E(BOND)=3319.492 E(ANGL)=2682.263 | | E(DIHE)=1832.234 E(IMPR)=180.814 E(VDW )=693.918 E(ELEC)=-21682.959 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=68.212 | | 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 2000 steps ----------------------- | E(kin)+E(total)=479.245 E(kin)=71.234 temperature=3.992 | | Etotal =454.946 grad(E)=0.449 E(BOND)=65.684 E(ANGL)=78.227 | | E(DIHE)=19.944 E(IMPR)=12.161 E(VDW )=228.342 E(ELEC)=595.823 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=8.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5986 SELRPN: 0 atoms have been selected out of 5986 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01990 0.01020 -0.03030 ang. mom. [amu A/ps] :-237930.13969 117216.33612 -75310.84431 kin. ener. [Kcal/mol] : 0.50727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/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 15074 exclusions, 5050 interactions(1-4) and 10024 GB exclusions NBONDS: found 773095 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)=-991.789 E(kin)=8862.460 temperature=496.691 | | Etotal =-9854.249 grad(E)=44.935 E(BOND)=4663.352 E(ANGL)=2702.079 | | E(DIHE)=3032.450 E(IMPR)=260.842 E(VDW )=633.595 E(ELEC)=-21247.064 | | E(HARM)=0.000 E(CDIH)=27.700 E(NCS )=0.000 E(NOE )=72.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2296.809 E(kin)=8935.245 temperature=500.771 | | Etotal =-11232.054 grad(E)=39.360 E(BOND)=3330.495 E(ANGL)=2602.973 | | E(DIHE)=2883.064 E(IMPR)=214.070 E(VDW )=547.355 E(ELEC)=-20912.211 | | E(HARM)=0.000 E(CDIH)=21.097 E(NCS )=0.000 E(NOE )=81.102 | | 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)=-2062.583 E(kin)=9071.276 temperature=508.394 | | Etotal =-11133.859 grad(E)=39.497 E(BOND)=3459.580 E(ANGL)=2560.535 | | E(DIHE)=2930.859 E(IMPR)=228.000 E(VDW )=608.394 E(ELEC)=-21015.951 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=73.324 | | 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)=305.155 E(kin)=267.633 temperature=14.999 | | Etotal =196.784 grad(E)=1.160 E(BOND)=159.664 E(ANGL)=81.594 | | E(DIHE)=40.813 E(IMPR)=12.676 E(VDW )=63.315 E(ELEC)=106.185 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=4.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2496.302 E(kin)=9038.707 temperature=506.569 | | Etotal =-11535.009 grad(E)=38.564 E(BOND)=3282.948 E(ANGL)=2504.018 | | E(DIHE)=2881.887 E(IMPR)=221.491 E(VDW )=572.035 E(ELEC)=-21090.077 | | E(HARM)=0.000 E(CDIH)=24.982 E(NCS )=0.000 E(NOE )=67.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2391.730 E(kin)=8948.016 temperature=501.486 | | Etotal =-11339.746 grad(E)=39.079 E(BOND)=3381.103 E(ANGL)=2520.067 | | E(DIHE)=2878.246 E(IMPR)=228.425 E(VDW )=541.431 E(ELEC)=-20985.543 | | E(HARM)=0.000 E(CDIH)=22.300 E(NCS )=0.000 E(NOE )=74.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.612 E(kin)=96.012 temperature=5.381 | | Etotal =113.375 grad(E)=0.451 E(BOND)=84.057 E(ANGL)=45.844 | | E(DIHE)=11.221 E(IMPR)=9.562 E(VDW )=31.651 E(ELEC)=77.433 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2227.156 E(kin)=9009.646 temperature=504.940 | | Etotal =-11236.802 grad(E)=39.288 E(BOND)=3420.341 E(ANGL)=2540.301 | | E(DIHE)=2904.552 E(IMPR)=228.212 E(VDW )=574.913 E(ELEC)=-21000.747 | | E(HARM)=0.000 E(CDIH)=21.850 E(NCS )=0.000 E(NOE )=73.775 | | 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 100 steps ----------------------- | E(kin)+E(total)=274.849 E(kin)=210.288 temperature=11.785 | | Etotal =190.752 grad(E)=0.904 E(BOND)=133.487 E(ANGL)=69.203 | | E(DIHE)=39.848 E(IMPR)=11.229 E(VDW )=60.219 E(ELEC)=94.163 | | E(HARM)=0.000 E(CDIH)=5.895 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 775185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2499.429 E(kin)=9141.271 temperature=512.317 | | Etotal =-11640.700 grad(E)=38.160 E(BOND)=3203.237 E(ANGL)=2438.849 | | E(DIHE)=2908.165 E(IMPR)=212.387 E(VDW )=548.810 E(ELEC)=-21023.521 | | E(HARM)=0.000 E(CDIH)=9.955 E(NCS )=0.000 E(NOE )=61.419 | | 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)=-2507.753 E(kin)=8924.866 temperature=500.189 | | Etotal =-11432.620 grad(E)=38.907 E(BOND)=3358.218 E(ANGL)=2532.851 | | E(DIHE)=2900.698 E(IMPR)=210.330 E(VDW )=540.376 E(ELEC)=-21062.589 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=69.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.770 E(kin)=95.907 temperature=5.375 | | Etotal =94.937 grad(E)=0.462 E(BOND)=73.432 E(ANGL)=52.498 | | E(DIHE)=6.835 E(IMPR)=9.443 E(VDW )=12.936 E(ELEC)=30.299 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=4.621 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2320.688 E(kin)=8981.386 temperature=503.357 | | Etotal =-11302.075 grad(E)=39.161 E(BOND)=3399.634 E(ANGL)=2537.818 | | E(DIHE)=2903.268 E(IMPR)=222.252 E(VDW )=563.400 E(ELEC)=-21021.361 | | E(HARM)=0.000 E(CDIH)=20.472 E(NCS )=0.000 E(NOE )=72.443 | | 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 150 steps ----------------------- | E(kin)+E(total)=260.772 E(kin)=184.781 temperature=10.356 | | Etotal =189.164 grad(E)=0.805 E(BOND)=120.558 E(ANGL)=64.216 | | E(DIHE)=32.824 E(IMPR)=13.596 E(VDW )=52.329 E(ELEC)=84.066 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=4.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2443.325 E(kin)=8940.321 temperature=501.055 | | Etotal =-11383.646 grad(E)=39.110 E(BOND)=3289.874 E(ANGL)=2535.180 | | E(DIHE)=2885.002 E(IMPR)=219.256 E(VDW )=706.083 E(ELEC)=-21128.680 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=90.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2449.294 E(kin)=8913.326 temperature=499.542 | | Etotal =-11362.620 grad(E)=38.853 E(BOND)=3336.851 E(ANGL)=2515.292 | | E(DIHE)=2891.215 E(IMPR)=218.454 E(VDW )=630.940 E(ELEC)=-21046.280 | | E(HARM)=0.000 E(CDIH)=19.806 E(NCS )=0.000 E(NOE )=71.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.605 E(kin)=79.877 temperature=4.477 | | Etotal =75.824 grad(E)=0.295 E(BOND)=65.170 E(ANGL)=41.132 | | E(DIHE)=8.995 E(IMPR)=5.219 E(VDW )=66.032 E(ELEC)=79.920 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2352.840 E(kin)=8964.371 temperature=502.403 | | Etotal =-11317.211 grad(E)=39.084 E(BOND)=3383.938 E(ANGL)=2532.186 | | E(DIHE)=2900.254 E(IMPR)=221.302 E(VDW )=580.285 E(ELEC)=-21027.591 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=72.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.206 E(kin)=167.546 temperature=9.390 | | Etotal =170.182 grad(E)=0.725 E(BOND)=112.701 E(ANGL)=60.090 | | E(DIHE)=29.250 E(IMPR)=12.172 E(VDW )=63.239 E(ELEC)=83.747 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=5.638 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00582 -0.00144 0.04284 ang. mom. [amu A/ps] : 185752.38270 -3844.08478-290778.07530 kin. ener. [Kcal/mol] : 0.66935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2829.377 E(kin)=8469.202 temperature=474.652 | | Etotal =-11298.579 grad(E)=38.491 E(BOND)=3223.813 E(ANGL)=2598.604 | | E(DIHE)=2885.002 E(IMPR)=306.958 E(VDW )=706.083 E(ELEC)=-21128.680 | | E(HARM)=0.000 E(CDIH)=19.096 E(NCS )=0.000 E(NOE )=90.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3314.270 E(kin)=8476.826 temperature=475.079 | | Etotal =-11791.096 grad(E)=36.553 E(BOND)=3004.261 E(ANGL)=2370.411 | | E(DIHE)=2890.544 E(IMPR)=269.828 E(VDW )=527.055 E(ELEC)=-20955.867 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=85.451 | | 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)=-3246.105 E(kin)=8531.767 temperature=478.158 | | Etotal =-11777.872 grad(E)=36.355 E(BOND)=3025.133 E(ANGL)=2389.523 | | E(DIHE)=2882.338 E(IMPR)=268.654 E(VDW )=639.711 E(ELEC)=-21078.910 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=76.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.563 E(kin)=108.738 temperature=6.094 | | Etotal =83.700 grad(E)=0.530 E(BOND)=60.512 E(ANGL)=56.665 | | E(DIHE)=11.294 E(IMPR)=15.834 E(VDW )=85.738 E(ELEC)=106.507 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=9.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3465.683 E(kin)=8469.449 temperature=474.665 | | Etotal =-11935.132 grad(E)=36.104 E(BOND)=3006.330 E(ANGL)=2328.544 | | E(DIHE)=2872.026 E(IMPR)=255.798 E(VDW )=531.607 E(ELEC)=-21011.484 | | E(HARM)=0.000 E(CDIH)=25.301 E(NCS )=0.000 E(NOE )=56.746 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3393.842 E(kin)=8493.865 temperature=476.034 | | Etotal =-11887.707 grad(E)=36.135 E(BOND)=2986.614 E(ANGL)=2351.270 | | E(DIHE)=2878.979 E(IMPR)=262.683 E(VDW )=455.200 E(ELEC)=-20918.878 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=76.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.789 E(kin)=57.335 temperature=3.213 | | Etotal =67.730 grad(E)=0.410 E(BOND)=43.607 E(ANGL)=46.908 | | E(DIHE)=8.441 E(IMPR)=12.053 E(VDW )=66.784 E(ELEC)=53.584 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=9.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3319.973 E(kin)=8512.816 temperature=477.096 | | Etotal =-11832.790 grad(E)=36.245 E(BOND)=3005.874 E(ANGL)=2370.396 | | E(DIHE)=2880.658 E(IMPR)=265.668 E(VDW )=547.455 E(ELEC)=-20998.894 | | E(HARM)=0.000 E(CDIH)=19.605 E(NCS )=0.000 E(NOE )=76.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.160 E(kin)=88.965 temperature=4.986 | | Etotal =93.875 grad(E)=0.487 E(BOND)=56.147 E(ANGL)=55.421 | | E(DIHE)=10.110 E(IMPR)=14.384 E(VDW )=120.070 E(ELEC)=116.233 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3378.257 E(kin)=8428.696 temperature=472.381 | | Etotal =-11806.954 grad(E)=36.046 E(BOND)=3013.668 E(ANGL)=2365.064 | | E(DIHE)=2889.595 E(IMPR)=257.075 E(VDW )=573.700 E(ELEC)=-21004.074 | | E(HARM)=0.000 E(CDIH)=16.389 E(NCS )=0.000 E(NOE )=81.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3412.978 E(kin)=8462.849 temperature=474.295 | | Etotal =-11875.827 grad(E)=36.008 E(BOND)=2986.193 E(ANGL)=2370.490 | | E(DIHE)=2880.126 E(IMPR)=250.794 E(VDW )=497.114 E(ELEC)=-20953.438 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=72.653 | | 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)=30.328 E(kin)=54.871 temperature=3.075 | | Etotal =58.627 grad(E)=0.306 E(BOND)=47.952 E(ANGL)=40.648 | | E(DIHE)=12.424 E(IMPR)=9.752 E(VDW )=32.198 E(ELEC)=39.131 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=6.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3350.975 E(kin)=8496.161 temperature=476.162 | | Etotal =-11847.136 grad(E)=36.166 E(BOND)=2999.313 E(ANGL)=2370.428 | | E(DIHE)=2880.481 E(IMPR)=260.710 E(VDW )=530.675 E(ELEC)=-20983.742 | | E(HARM)=0.000 E(CDIH)=19.817 E(NCS )=0.000 E(NOE )=75.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.214 E(kin)=82.674 temperature=4.633 | | Etotal =86.211 grad(E)=0.449 E(BOND)=54.353 E(ANGL)=50.974 | | E(DIHE)=10.939 E(IMPR)=14.792 E(VDW )=102.566 E(ELEC)=99.881 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=8.992 | | 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 773416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3249.782 E(kin)=8444.534 temperature=473.269 | | Etotal =-11694.316 grad(E)=36.166 E(BOND)=3004.494 E(ANGL)=2453.407 | | E(DIHE)=2902.071 E(IMPR)=260.529 E(VDW )=460.871 E(ELEC)=-20868.033 | | E(HARM)=0.000 E(CDIH)=19.889 E(NCS )=0.000 E(NOE )=72.456 | | 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)=-3316.669 E(kin)=8460.556 temperature=474.167 | | Etotal =-11777.225 grad(E)=36.038 E(BOND)=2984.674 E(ANGL)=2420.611 | | E(DIHE)=2898.075 E(IMPR)=257.537 E(VDW )=536.040 E(ELEC)=-20966.731 | | E(HARM)=0.000 E(CDIH)=17.814 E(NCS )=0.000 E(NOE )=74.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.861 E(kin)=53.330 temperature=2.989 | | Etotal =63.739 grad(E)=0.283 E(BOND)=51.767 E(ANGL)=33.484 | | E(DIHE)=8.639 E(IMPR)=6.732 E(VDW )=51.598 E(ELEC)=98.366 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3342.398 E(kin)=8487.259 temperature=475.664 | | Etotal =-11829.658 grad(E)=36.134 E(BOND)=2995.653 E(ANGL)=2382.973 | | E(DIHE)=2884.879 E(IMPR)=259.917 E(VDW )=532.016 E(ELEC)=-20979.489 | | E(HARM)=0.000 E(CDIH)=19.317 E(NCS )=0.000 E(NOE )=75.076 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.046 E(kin)=77.942 temperature=4.368 | | Etotal =86.639 grad(E)=0.417 E(BOND)=54.091 E(ANGL)=51.974 | | E(DIHE)=12.901 E(IMPR)=13.316 E(VDW )=92.525 E(ELEC)=99.777 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=8.648 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.02767 -0.01764 -0.02765 ang. mom. [amu A/ps] :-125697.84493 -19704.29124 -35169.71049 kin. ener. [Kcal/mol] : 0.65850 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3395.563 E(kin)=8178.439 temperature=458.356 | | Etotal =-11574.003 grad(E)=35.758 E(BOND)=2953.041 E(ANGL)=2520.962 | | E(DIHE)=2902.071 E(IMPR)=364.740 E(VDW )=460.871 E(ELEC)=-20868.033 | | E(HARM)=0.000 E(CDIH)=19.889 E(NCS )=0.000 E(NOE )=72.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3950.042 E(kin)=8123.785 temperature=455.293 | | Etotal =-12073.827 grad(E)=34.388 E(BOND)=2759.644 E(ANGL)=2232.910 | | E(DIHE)=2907.460 E(IMPR)=295.529 E(VDW )=662.811 E(ELEC)=-21020.274 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=79.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3877.480 E(kin)=8094.932 temperature=453.676 | | Etotal =-11972.412 grad(E)=34.565 E(BOND)=2750.984 E(ANGL)=2293.380 | | E(DIHE)=2905.215 E(IMPR)=315.010 E(VDW )=533.793 E(ELEC)=-20866.871 | | E(HARM)=0.000 E(CDIH)=20.144 E(NCS )=0.000 E(NOE )=75.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.376 E(kin)=117.089 temperature=6.562 | | Etotal =88.472 grad(E)=0.297 E(BOND)=58.416 E(ANGL)=52.383 | | E(DIHE)=10.522 E(IMPR)=23.362 E(VDW )=63.287 E(ELEC)=56.666 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=3.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4100.468 E(kin)=8025.315 temperature=449.774 | | Etotal =-12125.783 grad(E)=34.370 E(BOND)=2777.420 E(ANGL)=2279.917 | | E(DIHE)=2892.113 E(IMPR)=272.809 E(VDW )=617.088 E(ELEC)=-21042.089 | | E(HARM)=0.000 E(CDIH)=12.628 E(NCS )=0.000 E(NOE )=64.330 | | 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)=-4116.969 E(kin)=8046.028 temperature=450.935 | | Etotal =-12162.998 grad(E)=34.255 E(BOND)=2718.746 E(ANGL)=2244.617 | | E(DIHE)=2881.437 E(IMPR)=281.447 E(VDW )=584.438 E(ELEC)=-20969.416 | | E(HARM)=0.000 E(CDIH)=18.704 E(NCS )=0.000 E(NOE )=77.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.470 E(kin)=61.909 temperature=3.470 | | Etotal =60.052 grad(E)=0.189 E(BOND)=46.950 E(ANGL)=34.518 | | E(DIHE)=13.808 E(IMPR)=11.729 E(VDW )=35.899 E(ELEC)=39.958 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=10.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3997.225 E(kin)=8070.480 temperature=452.305 | | Etotal =-12067.705 grad(E)=34.410 E(BOND)=2734.865 E(ANGL)=2268.999 | | E(DIHE)=2893.326 E(IMPR)=298.229 E(VDW )=559.116 E(ELEC)=-20918.143 | | E(HARM)=0.000 E(CDIH)=19.424 E(NCS )=0.000 E(NOE )=76.480 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.487 E(kin)=96.794 temperature=5.425 | | Etotal =121.645 grad(E)=0.293 E(BOND)=55.391 E(ANGL)=50.618 | | E(DIHE)=17.089 E(IMPR)=24.966 E(VDW )=57.343 E(ELEC)=70.942 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=7.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4148.604 E(kin)=8063.950 temperature=451.939 | | Etotal =-12212.554 grad(E)=34.073 E(BOND)=2728.625 E(ANGL)=2253.286 | | E(DIHE)=2858.835 E(IMPR)=283.679 E(VDW )=693.309 E(ELEC)=-21106.120 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=63.299 | | 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)=-4161.946 E(kin)=8035.855 temperature=450.365 | | Etotal =-12197.801 grad(E)=34.209 E(BOND)=2707.887 E(ANGL)=2271.982 | | E(DIHE)=2874.197 E(IMPR)=280.892 E(VDW )=632.276 E(ELEC)=-21048.891 | | E(HARM)=0.000 E(CDIH)=16.975 E(NCS )=0.000 E(NOE )=66.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.292 E(kin)=54.268 temperature=3.041 | | Etotal =51.762 grad(E)=0.211 E(BOND)=32.880 E(ANGL)=30.768 | | E(DIHE)=12.508 E(IMPR)=3.838 E(VDW )=34.786 E(ELEC)=40.387 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=4.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4052.132 E(kin)=8058.938 temperature=451.659 | | Etotal =-12111.070 grad(E)=34.343 E(BOND)=2725.872 E(ANGL)=2269.993 | | E(DIHE)=2886.950 E(IMPR)=292.450 E(VDW )=583.502 E(ELEC)=-20961.726 | | E(HARM)=0.000 E(CDIH)=18.608 E(NCS )=0.000 E(NOE )=73.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.876 E(kin)=86.569 temperature=4.852 | | Etotal =120.496 grad(E)=0.285 E(BOND)=50.671 E(ANGL)=45.008 | | E(DIHE)=18.115 E(IMPR)=22.073 E(VDW )=61.522 E(ELEC)=87.737 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=8.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4140.125 E(kin)=8035.336 temperature=450.336 | | Etotal =-12175.461 grad(E)=34.332 E(BOND)=2724.223 E(ANGL)=2271.494 | | E(DIHE)=2877.678 E(IMPR)=272.367 E(VDW )=560.345 E(ELEC)=-20981.199 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=86.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4118.785 E(kin)=8028.224 temperature=449.937 | | Etotal =-12147.009 grad(E)=34.243 E(BOND)=2722.371 E(ANGL)=2282.366 | | E(DIHE)=2864.140 E(IMPR)=285.124 E(VDW )=639.634 E(ELEC)=-21032.378 | | E(HARM)=0.000 E(CDIH)=17.636 E(NCS )=0.000 E(NOE )=74.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.753 E(kin)=42.015 temperature=2.355 | | Etotal =45.723 grad(E)=0.244 E(BOND)=32.972 E(ANGL)=43.692 | | E(DIHE)=9.403 E(IMPR)=9.270 E(VDW )=29.010 E(ELEC)=31.741 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=9.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4068.795 E(kin)=8051.260 temperature=451.228 | | Etotal =-12120.055 grad(E)=34.318 E(BOND)=2724.997 E(ANGL)=2273.086 | | E(DIHE)=2881.247 E(IMPR)=290.618 E(VDW )=597.535 E(ELEC)=-20979.389 | | E(HARM)=0.000 E(CDIH)=18.365 E(NCS )=0.000 E(NOE )=73.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.511 E(kin)=78.986 temperature=4.427 | | Etotal =107.955 grad(E)=0.278 E(BOND)=46.902 E(ANGL)=45.002 | | E(DIHE)=19.125 E(IMPR)=19.924 E(VDW )=60.331 E(ELEC)=83.433 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=8.361 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00121 -0.03630 0.01659 ang. mom. [amu A/ps] : 68187.16993 -7825.56132 -20878.84964 kin. ener. [Kcal/mol] : 0.57031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4579.694 E(kin)=7472.816 temperature=418.810 | | Etotal =-12052.510 grad(E)=34.005 E(BOND)=2677.062 E(ANGL)=2332.659 | | E(DIHE)=2877.678 E(IMPR)=381.313 E(VDW )=560.345 E(ELEC)=-20981.199 | | E(HARM)=0.000 E(CDIH)=13.596 E(NCS )=0.000 E(NOE )=86.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4881.705 E(kin)=7485.972 temperature=419.547 | | Etotal =-12367.677 grad(E)=33.564 E(BOND)=2631.738 E(ANGL)=2177.656 | | E(DIHE)=2875.683 E(IMPR)=302.087 E(VDW )=601.122 E(ELEC)=-21048.184 | | E(HARM)=0.000 E(CDIH)=17.547 E(NCS )=0.000 E(NOE )=74.675 | | 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)=-4808.015 E(kin)=7620.102 temperature=427.064 | | Etotal =-12428.116 grad(E)=33.003 E(BOND)=2597.451 E(ANGL)=2143.119 | | E(DIHE)=2874.203 E(IMPR)=317.629 E(VDW )=623.722 E(ELEC)=-21070.357 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=71.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.031 E(kin)=57.549 temperature=3.225 | | Etotal =90.980 grad(E)=0.349 E(BOND)=35.512 E(ANGL)=50.108 | | E(DIHE)=6.928 E(IMPR)=17.837 E(VDW )=29.475 E(ELEC)=59.604 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=8.402 | | 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 765626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5013.665 E(kin)=7594.391 temperature=425.623 | | Etotal =-12608.056 grad(E)=32.749 E(BOND)=2524.757 E(ANGL)=2169.741 | | E(DIHE)=2885.139 E(IMPR)=310.454 E(VDW )=649.476 E(ELEC)=-21238.043 | | E(HARM)=0.000 E(CDIH)=15.203 E(NCS )=0.000 E(NOE )=75.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4986.209 E(kin)=7601.023 temperature=425.995 | | Etotal =-12587.232 grad(E)=32.791 E(BOND)=2567.427 E(ANGL)=2108.469 | | E(DIHE)=2883.465 E(IMPR)=304.948 E(VDW )=627.040 E(ELEC)=-21159.018 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=66.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.426 E(kin)=48.912 temperature=2.741 | | Etotal =68.299 grad(E)=0.343 E(BOND)=31.150 E(ANGL)=40.575 | | E(DIHE)=5.332 E(IMPR)=7.947 E(VDW )=19.100 E(ELEC)=58.899 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=7.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4897.112 E(kin)=7610.562 temperature=426.530 | | Etotal =-12507.674 grad(E)=32.897 E(BOND)=2582.439 E(ANGL)=2125.794 | | E(DIHE)=2878.834 E(IMPR)=311.289 E(VDW )=625.381 E(ELEC)=-21114.688 | | E(HARM)=0.000 E(CDIH)=14.420 E(NCS )=0.000 E(NOE )=68.856 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.141 E(kin)=54.251 temperature=3.040 | | Etotal =113.139 grad(E)=0.362 E(BOND)=36.621 E(ANGL)=48.772 | | E(DIHE)=7.724 E(IMPR)=15.194 E(VDW )=24.891 E(ELEC)=74.000 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=8.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5090.292 E(kin)=7603.703 temperature=426.145 | | Etotal =-12693.995 grad(E)=32.663 E(BOND)=2541.112 E(ANGL)=2076.749 | | E(DIHE)=2867.498 E(IMPR)=318.630 E(VDW )=633.384 E(ELEC)=-21216.617 | | E(HARM)=0.000 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=74.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5072.644 E(kin)=7593.217 temperature=425.557 | | Etotal =-12665.861 grad(E)=32.650 E(BOND)=2553.884 E(ANGL)=2100.868 | | E(DIHE)=2862.548 E(IMPR)=303.547 E(VDW )=608.842 E(ELEC)=-21186.017 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=73.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.288 E(kin)=41.994 temperature=2.354 | | Etotal =51.455 grad(E)=0.267 E(BOND)=37.716 E(ANGL)=41.665 | | E(DIHE)=9.685 E(IMPR)=14.045 E(VDW )=24.309 E(ELEC)=31.588 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4955.623 E(kin)=7604.781 temperature=426.206 | | Etotal =-12560.403 grad(E)=32.815 E(BOND)=2572.921 E(ANGL)=2117.485 | | E(DIHE)=2873.405 E(IMPR)=308.708 E(VDW )=619.868 E(ELEC)=-21138.464 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=70.426 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.140 E(kin)=51.155 temperature=2.867 | | Etotal =122.380 grad(E)=0.353 E(BOND)=39.363 E(ANGL)=47.985 | | E(DIHE)=11.401 E(IMPR)=15.264 E(VDW )=25.900 E(ELEC)=71.512 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=7.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5027.625 E(kin)=7553.933 temperature=423.356 | | Etotal =-12581.558 grad(E)=32.679 E(BOND)=2587.286 E(ANGL)=2109.069 | | E(DIHE)=2876.255 E(IMPR)=303.578 E(VDW )=652.245 E(ELEC)=-21189.568 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=66.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5055.391 E(kin)=7573.829 temperature=424.471 | | Etotal =-12629.220 grad(E)=32.683 E(BOND)=2559.890 E(ANGL)=2072.192 | | E(DIHE)=2877.435 E(IMPR)=303.464 E(VDW )=650.169 E(ELEC)=-21178.992 | | E(HARM)=0.000 E(CDIH)=15.369 E(NCS )=0.000 E(NOE )=71.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.193 E(kin)=30.914 temperature=1.733 | | Etotal =36.803 grad(E)=0.140 E(BOND)=33.881 E(ANGL)=27.282 | | E(DIHE)=10.877 E(IMPR)=5.258 E(VDW )=37.671 E(ELEC)=55.243 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=6.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4980.565 E(kin)=7597.043 temperature=425.772 | | Etotal =-12577.607 grad(E)=32.782 E(BOND)=2569.663 E(ANGL)=2106.162 | | E(DIHE)=2874.413 E(IMPR)=307.397 E(VDW )=627.443 E(ELEC)=-21148.596 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=70.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.824 E(kin)=48.797 temperature=2.735 | | Etotal =111.621 grad(E)=0.319 E(BOND)=38.482 E(ANGL)=47.934 | | E(DIHE)=11.406 E(IMPR)=13.668 E(VDW )=32.094 E(ELEC)=70.045 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.408 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.03261 0.01745 0.02354 ang. mom. [amu A/ps] :-149295.64211 89041.88418 4242.46008 kin. ener. [Kcal/mol] : 0.68732 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5429.149 E(kin)=7015.713 temperature=393.192 | | Etotal =-12444.862 grad(E)=32.427 E(BOND)=2542.464 E(ANGL)=2169.156 | | E(DIHE)=2876.255 E(IMPR)=425.010 E(VDW )=652.245 E(ELEC)=-21189.568 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=66.886 | | 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 764606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5907.884 E(kin)=7124.096 temperature=399.266 | | Etotal =-13031.980 grad(E)=31.344 E(BOND)=2403.009 E(ANGL)=2014.932 | | E(DIHE)=2863.688 E(IMPR)=324.953 E(VDW )=609.630 E(ELEC)=-21332.577 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=75.913 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5686.523 E(kin)=7197.081 temperature=403.356 | | Etotal =-12883.604 grad(E)=31.571 E(BOND)=2422.368 E(ANGL)=2005.049 | | E(DIHE)=2869.229 E(IMPR)=345.761 E(VDW )=604.827 E(ELEC)=-21216.356 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=72.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.308 E(kin)=43.959 temperature=2.464 | | Etotal =151.371 grad(E)=0.291 E(BOND)=44.785 E(ANGL)=42.703 | | E(DIHE)=12.686 E(IMPR)=22.693 E(VDW )=50.267 E(ELEC)=36.033 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=9.785 | | 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 762835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6075.251 E(kin)=7178.677 temperature=402.325 | | Etotal =-13253.927 grad(E)=31.128 E(BOND)=2381.542 E(ANGL)=1903.498 | | E(DIHE)=2893.289 E(IMPR)=318.403 E(VDW )=504.797 E(ELEC)=-21346.147 | | E(HARM)=0.000 E(CDIH)=25.228 E(NCS )=0.000 E(NOE )=65.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5939.450 E(kin)=7159.176 temperature=401.232 | | Etotal =-13098.626 grad(E)=31.294 E(BOND)=2386.036 E(ANGL)=1961.436 | | E(DIHE)=2872.738 E(IMPR)=310.362 E(VDW )=587.694 E(ELEC)=-21310.932 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=75.650 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.981 E(kin)=46.598 temperature=2.612 | | Etotal =80.405 grad(E)=0.170 E(BOND)=47.314 E(ANGL)=38.604 | | E(DIHE)=16.657 E(IMPR)=10.219 E(VDW )=67.626 E(ELEC)=41.664 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5812.987 E(kin)=7178.128 temperature=402.294 | | Etotal =-12991.115 grad(E)=31.433 E(BOND)=2404.202 E(ANGL)=1983.243 | | E(DIHE)=2870.984 E(IMPR)=328.062 E(VDW )=596.261 E(ELEC)=-21263.644 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=74.113 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.404 E(kin)=49.103 temperature=2.752 | | Etotal =162.012 grad(E)=0.276 E(BOND)=49.519 E(ANGL)=46.178 | | E(DIHE)=14.909 E(IMPR)=24.960 E(VDW )=60.195 E(ELEC)=61.264 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6105.157 E(kin)=7154.100 temperature=400.947 | | Etotal =-13259.257 grad(E)=31.190 E(BOND)=2371.041 E(ANGL)=1912.995 | | E(DIHE)=2873.267 E(IMPR)=306.128 E(VDW )=609.387 E(ELEC)=-21413.856 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=68.314 | | 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)=-6046.183 E(kin)=7140.444 temperature=400.182 | | Etotal =-13186.628 grad(E)=31.195 E(BOND)=2373.108 E(ANGL)=1940.069 | | E(DIHE)=2873.592 E(IMPR)=315.732 E(VDW )=578.974 E(ELEC)=-21350.662 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=69.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.486 E(kin)=40.829 temperature=2.288 | | Etotal =53.516 grad(E)=0.163 E(BOND)=29.366 E(ANGL)=30.292 | | E(DIHE)=6.293 E(IMPR)=11.258 E(VDW )=15.344 E(ELEC)=29.888 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5890.719 E(kin)=7165.567 temperature=401.590 | | Etotal =-13056.286 grad(E)=31.353 E(BOND)=2393.837 E(ANGL)=1968.852 | | E(DIHE)=2871.853 E(IMPR)=323.952 E(VDW )=590.498 E(ELEC)=-21292.650 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=72.514 | | 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)=179.712 E(kin)=49.786 temperature=2.790 | | Etotal =164.157 grad(E)=0.269 E(BOND)=46.228 E(ANGL)=46.278 | | E(DIHE)=12.763 E(IMPR)=22.166 E(VDW )=50.601 E(ELEC)=66.953 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6041.519 E(kin)=7092.223 temperature=397.480 | | Etotal =-13133.741 grad(E)=31.450 E(BOND)=2412.477 E(ANGL)=1976.988 | | E(DIHE)=2877.389 E(IMPR)=317.649 E(VDW )=676.533 E(ELEC)=-21473.245 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=69.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6073.559 E(kin)=7127.880 temperature=399.478 | | Etotal =-13201.439 grad(E)=31.203 E(BOND)=2378.239 E(ANGL)=1952.328 | | E(DIHE)=2882.966 E(IMPR)=318.576 E(VDW )=662.001 E(ELEC)=-21472.797 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=64.885 | | 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)=26.252 E(kin)=33.435 temperature=1.874 | | Etotal =40.021 grad(E)=0.180 E(BOND)=32.160 E(ANGL)=32.311 | | E(DIHE)=8.228 E(IMPR)=16.008 E(VDW )=14.531 E(ELEC)=23.501 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=4.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5936.429 E(kin)=7156.145 temperature=401.062 | | Etotal =-13092.574 grad(E)=31.316 E(BOND)=2389.938 E(ANGL)=1964.721 | | E(DIHE)=2874.631 E(IMPR)=322.608 E(VDW )=608.374 E(ELEC)=-21337.687 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=70.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.108 E(kin)=49.038 temperature=2.748 | | Etotal =156.722 grad(E)=0.258 E(BOND)=43.669 E(ANGL)=43.800 | | E(DIHE)=12.738 E(IMPR)=20.928 E(VDW )=54.146 E(ELEC)=97.903 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.02383 -0.00555 0.03493 ang. mom. [amu A/ps] : -99395.18271-100183.67850 61663.17050 kin. ener. [Kcal/mol] : 0.65053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6250.432 E(kin)=6741.952 temperature=377.849 | | Etotal =-12992.384 grad(E)=31.292 E(BOND)=2372.502 E(ANGL)=2031.261 | | E(DIHE)=2877.389 E(IMPR)=444.708 E(VDW )=676.533 E(ELEC)=-21473.245 | | E(HARM)=0.000 E(CDIH)=9.157 E(NCS )=0.000 E(NOE )=69.311 | | 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 761625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6722.617 E(kin)=6691.301 temperature=375.010 | | Etotal =-13413.918 grad(E)=30.739 E(BOND)=2308.568 E(ANGL)=1937.608 | | E(DIHE)=2896.499 E(IMPR)=300.056 E(VDW )=594.003 E(ELEC)=-21537.743 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=74.199 | | 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)=-6565.402 E(kin)=6748.026 temperature=378.189 | | Etotal =-13313.428 grad(E)=30.843 E(BOND)=2321.557 E(ANGL)=1925.633 | | E(DIHE)=2890.491 E(IMPR)=337.820 E(VDW )=613.154 E(ELEC)=-21487.080 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=69.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.855 E(kin)=46.171 temperature=2.588 | | Etotal =109.746 grad(E)=0.231 E(BOND)=46.224 E(ANGL)=30.651 | | E(DIHE)=8.317 E(IMPR)=30.317 E(VDW )=33.623 E(ELEC)=33.423 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=6.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6835.575 E(kin)=6786.857 temperature=380.365 | | Etotal =-13622.432 grad(E)=30.555 E(BOND)=2307.167 E(ANGL)=1865.476 | | E(DIHE)=2887.657 E(IMPR)=296.568 E(VDW )=713.694 E(ELEC)=-21770.363 | | E(HARM)=0.000 E(CDIH)=12.219 E(NCS )=0.000 E(NOE )=65.151 | | 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)=-6771.278 E(kin)=6708.424 temperature=375.970 | | Etotal =-13479.701 grad(E)=30.576 E(BOND)=2302.618 E(ANGL)=1885.529 | | E(DIHE)=2875.577 E(IMPR)=310.220 E(VDW )=649.883 E(ELEC)=-21589.719 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=72.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.737 E(kin)=50.210 temperature=2.814 | | Etotal =59.098 grad(E)=0.251 E(BOND)=41.288 E(ANGL)=33.427 | | E(DIHE)=9.455 E(IMPR)=10.099 E(VDW )=29.600 E(ELEC)=60.019 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=5.921 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6668.340 E(kin)=6728.225 temperature=377.079 | | Etotal =-13396.565 grad(E)=30.710 E(BOND)=2312.087 E(ANGL)=1905.581 | | E(DIHE)=2883.034 E(IMPR)=324.020 E(VDW )=631.518 E(ELEC)=-21538.400 | | E(HARM)=0.000 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.477 E(kin)=52.139 temperature=2.922 | | Etotal =121.161 grad(E)=0.276 E(BOND)=44.837 E(ANGL)=37.822 | | E(DIHE)=11.614 E(IMPR)=26.476 E(VDW )=36.614 E(ELEC)=70.664 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6925.884 E(kin)=6663.455 temperature=373.450 | | Etotal =-13589.340 grad(E)=30.729 E(BOND)=2355.310 E(ANGL)=1876.104 | | E(DIHE)=2861.106 E(IMPR)=331.759 E(VDW )=609.158 E(ELEC)=-21711.602 | | E(HARM)=0.000 E(CDIH)=17.491 E(NCS )=0.000 E(NOE )=71.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6923.190 E(kin)=6699.800 temperature=375.486 | | Etotal =-13622.990 grad(E)=30.365 E(BOND)=2278.230 E(ANGL)=1877.300 | | E(DIHE)=2873.431 E(IMPR)=313.217 E(VDW )=655.175 E(ELEC)=-21704.596 | | E(HARM)=0.000 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=70.053 | | 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)=18.091 E(kin)=39.287 temperature=2.202 | | Etotal =38.945 grad(E)=0.334 E(BOND)=39.983 E(ANGL)=33.819 | | E(DIHE)=12.215 E(IMPR)=17.684 E(VDW )=28.733 E(ELEC)=36.779 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=5.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6753.290 E(kin)=6718.750 temperature=376.548 | | Etotal =-13472.040 grad(E)=30.595 E(BOND)=2300.802 E(ANGL)=1896.154 | | E(DIHE)=2879.833 E(IMPR)=320.419 E(VDW )=639.404 E(ELEC)=-21593.799 | | E(HARM)=0.000 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=70.837 | | 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)=168.695 E(kin)=50.064 temperature=2.806 | | Etotal =147.259 grad(E)=0.338 E(BOND)=46.129 E(ANGL)=38.893 | | E(DIHE)=12.655 E(IMPR)=24.444 E(VDW )=35.962 E(ELEC)=99.589 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=6.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6957.611 E(kin)=6678.786 temperature=374.309 | | Etotal =-13636.398 grad(E)=30.467 E(BOND)=2353.764 E(ANGL)=1817.082 | | E(DIHE)=2866.577 E(IMPR)=332.010 E(VDW )=618.502 E(ELEC)=-21706.597 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6911.670 E(kin)=6694.850 temperature=375.209 | | Etotal =-13606.520 grad(E)=30.369 E(BOND)=2281.341 E(ANGL)=1878.553 | | E(DIHE)=2866.972 E(IMPR)=314.329 E(VDW )=624.551 E(ELEC)=-21660.102 | | E(HARM)=0.000 E(CDIH)=12.549 E(NCS )=0.000 E(NOE )=75.287 | | 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)=23.864 E(kin)=45.076 temperature=2.526 | | Etotal =52.599 grad(E)=0.320 E(BOND)=48.933 E(ANGL)=40.020 | | E(DIHE)=7.670 E(IMPR)=12.366 E(VDW )=15.946 E(ELEC)=40.745 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=10.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6792.885 E(kin)=6712.775 temperature=376.214 | | Etotal =-13505.660 grad(E)=30.538 E(BOND)=2295.936 E(ANGL)=1891.754 | | E(DIHE)=2876.618 E(IMPR)=318.897 E(VDW )=635.690 E(ELEC)=-21610.375 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=71.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.830 E(kin)=49.948 temperature=2.799 | | Etotal =142.641 grad(E)=0.348 E(BOND)=47.597 E(ANGL)=39.912 | | E(DIHE)=12.878 E(IMPR)=22.211 E(VDW )=32.786 E(ELEC)=93.154 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=7.481 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.01056 0.03947 0.00468 ang. mom. [amu A/ps] : 253097.94117 187212.24600 -51708.70147 kin. ener. [Kcal/mol] : 0.60486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7192.371 E(kin)=6296.120 temperature=352.862 | | Etotal =-13488.491 grad(E)=30.429 E(BOND)=2317.494 E(ANGL)=1868.454 | | E(DIHE)=2866.577 E(IMPR)=464.815 E(VDW )=618.502 E(ELEC)=-21706.597 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=67.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7768.074 E(kin)=6300.092 temperature=353.085 | | Etotal =-14068.166 grad(E)=29.119 E(BOND)=2228.915 E(ANGL)=1680.955 | | E(DIHE)=2884.199 E(IMPR)=318.279 E(VDW )=724.361 E(ELEC)=-21982.746 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=69.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7596.377 E(kin)=6314.843 temperature=353.912 | | Etotal =-13911.220 grad(E)=29.450 E(BOND)=2198.776 E(ANGL)=1786.638 | | E(DIHE)=2868.495 E(IMPR)=342.588 E(VDW )=628.658 E(ELEC)=-21819.111 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=71.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.651 E(kin)=67.841 temperature=3.802 | | Etotal =125.664 grad(E)=0.318 E(BOND)=63.812 E(ANGL)=46.782 | | E(DIHE)=6.594 E(IMPR)=26.444 E(VDW )=50.440 E(ELEC)=98.496 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=7.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7823.868 E(kin)=6237.274 temperature=349.564 | | Etotal =-14061.142 grad(E)=29.491 E(BOND)=2270.746 E(ANGL)=1735.399 | | E(DIHE)=2881.122 E(IMPR)=335.205 E(VDW )=719.984 E(ELEC)=-22080.576 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=62.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7814.369 E(kin)=6251.997 temperature=350.390 | | Etotal =-14066.365 grad(E)=29.186 E(BOND)=2159.668 E(ANGL)=1748.120 | | E(DIHE)=2877.101 E(IMPR)=326.620 E(VDW )=687.440 E(ELEC)=-21946.812 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=66.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.746 E(kin)=37.257 temperature=2.088 | | Etotal =37.353 grad(E)=0.181 E(BOND)=50.460 E(ANGL)=23.763 | | E(DIHE)=7.442 E(IMPR)=11.080 E(VDW )=19.802 E(ELEC)=41.951 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=6.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7705.373 E(kin)=6283.420 temperature=352.151 | | Etotal =-13988.792 grad(E)=29.318 E(BOND)=2179.222 E(ANGL)=1767.379 | | E(DIHE)=2872.798 E(IMPR)=334.604 E(VDW )=658.049 E(ELEC)=-21882.961 | | E(HARM)=0.000 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=68.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.583 E(kin)=63.109 temperature=3.537 | | Etotal =120.875 grad(E)=0.291 E(BOND)=60.757 E(ANGL)=41.803 | | E(DIHE)=8.243 E(IMPR)=21.789 E(VDW )=48.291 E(ELEC)=99.033 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=7.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7947.505 E(kin)=6266.802 temperature=351.219 | | Etotal =-14214.307 grad(E)=29.166 E(BOND)=2225.301 E(ANGL)=1706.229 | | E(DIHE)=2866.987 E(IMPR)=289.943 E(VDW )=773.333 E(ELEC)=-22154.103 | | E(HARM)=0.000 E(CDIH)=13.584 E(NCS )=0.000 E(NOE )=64.419 | | 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)=-7901.193 E(kin)=6260.159 temperature=350.847 | | Etotal =-14161.352 grad(E)=29.124 E(BOND)=2167.415 E(ANGL)=1727.707 | | E(DIHE)=2873.931 E(IMPR)=329.578 E(VDW )=762.620 E(ELEC)=-22104.352 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=69.300 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.956 E(kin)=30.590 temperature=1.714 | | Etotal =38.247 grad(E)=0.159 E(BOND)=51.027 E(ANGL)=32.623 | | E(DIHE)=7.651 E(IMPR)=14.879 E(VDW )=19.938 E(ELEC)=40.054 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=6.645 | | 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)=-7770.646 E(kin)=6275.666 temperature=351.716 | | Etotal =-14046.312 grad(E)=29.253 E(BOND)=2175.286 E(ANGL)=1754.155 | | E(DIHE)=2873.176 E(IMPR)=332.928 E(VDW )=692.906 E(ELEC)=-21956.758 | | E(HARM)=0.000 E(CDIH)=13.027 E(NCS )=0.000 E(NOE )=68.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.946 E(kin)=55.563 temperature=3.114 | | Etotal =129.789 grad(E)=0.270 E(BOND)=57.965 E(ANGL)=43.238 | | E(DIHE)=8.068 E(IMPR)=19.898 E(VDW )=64.165 E(ELEC)=134.034 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=7.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8078.244 E(kin)=6345.993 temperature=355.658 | | Etotal =-14424.237 grad(E)=28.789 E(BOND)=2184.092 E(ANGL)=1671.626 | | E(DIHE)=2870.103 E(IMPR)=348.143 E(VDW )=808.703 E(ELEC)=-22393.799 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=72.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8009.393 E(kin)=6262.521 temperature=350.979 | | Etotal =-14271.913 grad(E)=29.029 E(BOND)=2160.543 E(ANGL)=1729.216 | | E(DIHE)=2882.204 E(IMPR)=318.325 E(VDW )=824.065 E(ELEC)=-22266.090 | | E(HARM)=0.000 E(CDIH)=14.706 E(NCS )=0.000 E(NOE )=65.118 | | 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)=31.870 E(kin)=38.625 temperature=2.165 | | Etotal =54.180 grad(E)=0.261 E(BOND)=47.264 E(ANGL)=29.989 | | E(DIHE)=10.723 E(IMPR)=15.487 E(VDW )=30.086 E(ELEC)=82.005 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7830.333 E(kin)=6272.380 temperature=351.532 | | Etotal =-14102.712 grad(E)=29.197 E(BOND)=2171.600 E(ANGL)=1747.920 | | E(DIHE)=2875.433 E(IMPR)=329.278 E(VDW )=725.696 E(ELEC)=-22034.091 | | E(HARM)=0.000 E(CDIH)=13.447 E(NCS )=0.000 E(NOE )=68.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.961 E(kin)=52.162 temperature=2.923 | | Etotal =151.363 grad(E)=0.285 E(BOND)=55.849 E(ANGL)=41.756 | | E(DIHE)=9.636 E(IMPR)=19.922 E(VDW )=80.869 E(ELEC)=181.924 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.01106 -0.03977 0.04611 ang. mom. [amu A/ps] :-298044.95169 207985.41247 146222.00957 kin. ener. [Kcal/mol] : 1.37004 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8407.890 E(kin)=5857.759 temperature=328.295 | | Etotal =-14265.649 grad(E)=28.836 E(BOND)=2150.122 E(ANGL)=1724.927 | | E(DIHE)=2870.103 E(IMPR)=487.401 E(VDW )=808.703 E(ELEC)=-22393.799 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=72.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8886.965 E(kin)=5798.471 temperature=324.972 | | Etotal =-14685.436 grad(E)=28.479 E(BOND)=2078.654 E(ANGL)=1605.255 | | E(DIHE)=2891.675 E(IMPR)=296.895 E(VDW )=834.226 E(ELEC)=-22469.829 | | E(HARM)=0.000 E(CDIH)=15.907 E(NCS )=0.000 E(NOE )=61.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8724.775 E(kin)=5857.330 temperature=328.271 | | Etotal =-14582.105 grad(E)=28.452 E(BOND)=2101.782 E(ANGL)=1638.296 | | E(DIHE)=2892.878 E(IMPR)=322.695 E(VDW )=786.510 E(ELEC)=-22407.179 | | E(HARM)=0.000 E(CDIH)=15.561 E(NCS )=0.000 E(NOE )=67.352 | | 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)=146.030 E(kin)=53.073 temperature=2.974 | | Etotal =121.435 grad(E)=0.391 E(BOND)=35.664 E(ANGL)=44.792 | | E(DIHE)=9.697 E(IMPR)=47.323 E(VDW )=30.478 E(ELEC)=44.864 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=4.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9033.367 E(kin)=5769.668 temperature=323.358 | | Etotal =-14803.035 grad(E)=27.873 E(BOND)=2036.551 E(ANGL)=1615.469 | | E(DIHE)=2880.417 E(IMPR)=308.214 E(VDW )=850.578 E(ELEC)=-22581.407 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=71.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8988.684 E(kin)=5815.648 temperature=325.935 | | Etotal =-14804.332 grad(E)=28.047 E(BOND)=2069.402 E(ANGL)=1602.655 | | E(DIHE)=2878.650 E(IMPR)=311.442 E(VDW )=832.428 E(ELEC)=-22581.888 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=70.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.095 E(kin)=38.876 temperature=2.179 | | Etotal =45.452 grad(E)=0.278 E(BOND)=35.223 E(ANGL)=28.418 | | E(DIHE)=6.867 E(IMPR)=13.033 E(VDW )=9.843 E(ELEC)=41.587 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=3.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8856.729 E(kin)=5836.489 temperature=327.103 | | Etotal =-14693.218 grad(E)=28.249 E(BOND)=2085.592 E(ANGL)=1620.475 | | E(DIHE)=2885.764 E(IMPR)=317.068 E(VDW )=809.469 E(ELEC)=-22494.534 | | E(HARM)=0.000 E(CDIH)=14.109 E(NCS )=0.000 E(NOE )=68.837 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.056 E(kin)=50.975 temperature=2.857 | | Etotal =144.057 grad(E)=0.395 E(BOND)=38.966 E(ANGL)=41.527 | | E(DIHE)=11.009 E(IMPR)=35.161 E(VDW )=32.249 E(ELEC)=97.478 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9066.510 E(kin)=5820.316 temperature=326.196 | | Etotal =-14886.826 grad(E)=27.845 E(BOND)=2049.443 E(ANGL)=1593.558 | | E(DIHE)=2873.894 E(IMPR)=306.900 E(VDW )=801.898 E(ELEC)=-22600.739 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=74.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9010.015 E(kin)=5804.362 temperature=325.302 | | Etotal =-14814.378 grad(E)=27.990 E(BOND)=2052.685 E(ANGL)=1609.049 | | E(DIHE)=2869.853 E(IMPR)=312.784 E(VDW )=810.032 E(ELEC)=-22552.120 | | E(HARM)=0.000 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=69.227 | | 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)=32.229 E(kin)=33.349 temperature=1.869 | | Etotal =47.983 grad(E)=0.142 E(BOND)=27.324 E(ANGL)=24.317 | | E(DIHE)=3.942 E(IMPR)=12.478 E(VDW )=23.863 E(ELEC)=29.429 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8907.825 E(kin)=5825.780 temperature=326.502 | | Etotal =-14733.605 grad(E)=28.163 E(BOND)=2074.623 E(ANGL)=1616.667 | | E(DIHE)=2880.461 E(IMPR)=315.640 E(VDW )=809.657 E(ELEC)=-22513.729 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=68.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.629 E(kin)=48.294 temperature=2.707 | | Etotal =133.658 grad(E)=0.355 E(BOND)=38.753 E(ANGL)=37.092 | | E(DIHE)=11.926 E(IMPR)=29.668 E(VDW )=29.719 E(ELEC)=85.792 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=4.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9061.520 E(kin)=5790.308 temperature=324.514 | | Etotal =-14851.827 grad(E)=28.156 E(BOND)=2053.720 E(ANGL)=1652.708 | | E(DIHE)=2861.846 E(IMPR)=317.187 E(VDW )=890.959 E(ELEC)=-22701.598 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=64.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9060.770 E(kin)=5798.786 temperature=324.990 | | Etotal =-14859.556 grad(E)=27.922 E(BOND)=2049.559 E(ANGL)=1609.347 | | E(DIHE)=2858.670 E(IMPR)=309.910 E(VDW )=832.301 E(ELEC)=-22602.487 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=71.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.166 E(kin)=32.253 temperature=1.808 | | Etotal =33.419 grad(E)=0.157 E(BOND)=33.551 E(ANGL)=30.569 | | E(DIHE)=10.009 E(IMPR)=12.655 E(VDW )=26.938 E(ELEC)=38.767 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8946.061 E(kin)=5819.032 temperature=326.124 | | Etotal =-14765.093 grad(E)=28.102 E(BOND)=2068.357 E(ANGL)=1614.837 | | E(DIHE)=2875.013 E(IMPR)=314.208 E(VDW )=815.318 E(ELEC)=-22535.919 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=69.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.943 E(kin)=46.324 temperature=2.596 | | Etotal =129.043 grad(E)=0.334 E(BOND)=39.058 E(ANGL)=35.714 | | E(DIHE)=14.858 E(IMPR)=26.577 E(VDW )=30.659 E(ELEC)=85.866 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=4.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.02067 -0.08229 0.01681 ang. mom. [amu A/ps] :-136165.33307 26302.18583 69533.87882 kin. ener. [Kcal/mol] : 2.67576 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9308.164 E(kin)=5400.319 temperature=302.658 | | Etotal =-14708.483 grad(E)=28.329 E(BOND)=2022.328 E(ANGL)=1703.582 | | E(DIHE)=2861.846 E(IMPR)=441.049 E(VDW )=890.959 E(ELEC)=-22701.598 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=64.291 | | 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 778617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9967.928 E(kin)=5330.722 temperature=298.757 | | Etotal =-15298.650 grad(E)=27.173 E(BOND)=1914.488 E(ANGL)=1542.060 | | E(DIHE)=2868.402 E(IMPR)=331.699 E(VDW )=914.341 E(ELEC)=-22954.224 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=68.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9737.477 E(kin)=5431.815 temperature=304.423 | | Etotal =-15169.293 grad(E)=27.252 E(BOND)=1962.975 E(ANGL)=1564.176 | | E(DIHE)=2855.480 E(IMPR)=316.073 E(VDW )=910.331 E(ELEC)=-22855.684 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=66.276 | | 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)=192.715 E(kin)=57.852 temperature=3.242 | | Etotal =153.432 grad(E)=0.326 E(BOND)=35.348 E(ANGL)=40.321 | | E(DIHE)=9.764 E(IMPR)=29.150 E(VDW )=14.997 E(ELEC)=89.886 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=5.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10146.910 E(kin)=5346.573 temperature=299.646 | | Etotal =-15493.483 grad(E)=26.689 E(BOND)=1914.042 E(ANGL)=1501.749 | | E(DIHE)=2874.927 E(IMPR)=270.873 E(VDW )=926.377 E(ELEC)=-23058.431 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=66.296 | | 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)=-10055.207 E(kin)=5374.170 temperature=301.192 | | Etotal =-15429.377 grad(E)=26.895 E(BOND)=1934.732 E(ANGL)=1492.396 | | E(DIHE)=2863.599 E(IMPR)=296.367 E(VDW )=955.275 E(ELEC)=-23056.506 | | E(HARM)=0.000 E(CDIH)=15.189 E(NCS )=0.000 E(NOE )=69.573 | | 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)=54.866 E(kin)=34.289 temperature=1.922 | | Etotal =62.467 grad(E)=0.232 E(BOND)=33.645 E(ANGL)=27.894 | | E(DIHE)=5.796 E(IMPR)=16.199 E(VDW )=38.942 E(ELEC)=53.231 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.985 | | 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)=-9896.342 E(kin)=5402.993 temperature=302.808 | | Etotal =-15299.335 grad(E)=27.073 E(BOND)=1948.853 E(ANGL)=1528.286 | | E(DIHE)=2859.539 E(IMPR)=306.220 E(VDW )=932.803 E(ELEC)=-22956.095 | | E(HARM)=0.000 E(CDIH)=13.135 E(NCS )=0.000 E(NOE )=67.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.868 E(kin)=55.606 temperature=3.116 | | Etotal =175.022 grad(E)=0.335 E(BOND)=37.284 E(ANGL)=49.900 | | E(DIHE)=8.997 E(IMPR)=25.557 E(VDW )=37.090 E(ELEC)=124.655 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=5.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10202.688 E(kin)=5393.283 temperature=302.263 | | Etotal =-15595.971 grad(E)=26.596 E(BOND)=1855.304 E(ANGL)=1454.239 | | E(DIHE)=2876.773 E(IMPR)=279.892 E(VDW )=917.717 E(ELEC)=-23056.202 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=64.873 | | 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)=-10143.025 E(kin)=5361.156 temperature=300.463 | | Etotal =-15504.181 grad(E)=26.798 E(BOND)=1922.306 E(ANGL)=1485.043 | | E(DIHE)=2874.666 E(IMPR)=282.299 E(VDW )=921.789 E(ELEC)=-23073.338 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=71.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.275 E(kin)=27.349 temperature=1.533 | | Etotal =41.154 grad(E)=0.159 E(BOND)=33.578 E(ANGL)=30.195 | | E(DIHE)=7.554 E(IMPR)=9.561 E(VDW )=29.760 E(ELEC)=34.113 | | E(HARM)=0.000 E(CDIH)=2.752 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 150 steps ----------------------------- | E(kin)+E(total)=-9978.570 E(kin)=5389.047 temperature=302.026 | | Etotal =-15367.617 grad(E)=26.982 E(BOND)=1940.004 E(ANGL)=1513.872 | | E(DIHE)=2864.581 E(IMPR)=298.246 E(VDW )=929.132 E(ELEC)=-22995.176 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=69.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.552 E(kin)=51.958 temperature=2.912 | | Etotal =174.101 grad(E)=0.316 E(BOND)=38.199 E(ANGL)=48.780 | | E(DIHE)=11.128 E(IMPR)=24.353 E(VDW )=35.204 E(ELEC)=117.481 | | E(HARM)=0.000 E(CDIH)=3.169 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 | ------------------------------------------------------------------------------- NBONDS: found 781386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10199.263 E(kin)=5348.998 temperature=299.782 | | Etotal =-15548.262 grad(E)=26.703 E(BOND)=1861.657 E(ANGL)=1470.939 | | E(DIHE)=2853.763 E(IMPR)=290.469 E(VDW )=993.902 E(ELEC)=-23104.361 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=75.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10200.236 E(kin)=5351.923 temperature=299.945 | | Etotal =-15552.159 grad(E)=26.713 E(BOND)=1926.403 E(ANGL)=1469.795 | | E(DIHE)=2863.229 E(IMPR)=290.866 E(VDW )=950.502 E(ELEC)=-23134.273 | | E(HARM)=0.000 E(CDIH)=12.213 E(NCS )=0.000 E(NOE )=69.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.884 E(kin)=24.953 temperature=1.398 | | Etotal =25.791 grad(E)=0.086 E(BOND)=27.467 E(ANGL)=22.825 | | E(DIHE)=9.912 E(IMPR)=10.070 E(VDW )=28.187 E(ELEC)=27.379 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10033.986 E(kin)=5379.766 temperature=301.506 | | Etotal =-15413.752 grad(E)=26.914 E(BOND)=1936.604 E(ANGL)=1502.852 | | E(DIHE)=2864.243 E(IMPR)=296.401 E(VDW )=934.474 E(ELEC)=-23029.950 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=69.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.414 E(kin)=49.384 temperature=2.768 | | Etotal =171.129 grad(E)=0.300 E(BOND)=36.300 E(ANGL)=47.740 | | E(DIHE)=10.853 E(IMPR)=21.917 E(VDW )=34.839 E(ELEC)=119.023 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=5.203 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.01752 0.01088 0.00841 ang. mom. [amu A/ps] : 180821.68902 16719.33918 141850.77216 kin. ener. [Kcal/mol] : 0.17740 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10566.068 E(kin)=4871.682 temperature=273.031 | | Etotal =-15437.750 grad(E)=26.915 E(BOND)=1832.861 E(ANGL)=1514.727 | | E(DIHE)=2853.763 E(IMPR)=385.988 E(VDW )=993.902 E(ELEC)=-23104.361 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=75.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11001.645 E(kin)=4967.850 temperature=278.420 | | Etotal =-15969.495 grad(E)=25.761 E(BOND)=1793.981 E(ANGL)=1353.954 | | E(DIHE)=2876.493 E(IMPR)=283.594 E(VDW )=895.872 E(ELEC)=-23255.101 | | E(HARM)=0.000 E(CDIH)=15.872 E(NCS )=0.000 E(NOE )=65.841 | | 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)=-10827.998 E(kin)=4961.929 temperature=278.088 | | Etotal =-15789.927 grad(E)=25.993 E(BOND)=1855.005 E(ANGL)=1415.045 | | E(DIHE)=2866.747 E(IMPR)=295.454 E(VDW )=923.747 E(ELEC)=-23224.363 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=67.014 | | 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)=126.332 E(kin)=41.173 temperature=2.307 | | Etotal =112.638 grad(E)=0.270 E(BOND)=41.561 E(ANGL)=30.100 | | E(DIHE)=6.922 E(IMPR)=20.659 E(VDW )=26.833 E(ELEC)=47.026 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11099.266 E(kin)=4933.959 temperature=276.521 | | Etotal =-16033.225 grad(E)=25.607 E(BOND)=1832.973 E(ANGL)=1385.491 | | E(DIHE)=2892.634 E(IMPR)=275.207 E(VDW )=1053.495 E(ELEC)=-23546.481 | | E(HARM)=0.000 E(CDIH)=11.911 E(NCS )=0.000 E(NOE )=61.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11056.715 E(kin)=4917.601 temperature=275.604 | | Etotal =-15974.316 grad(E)=25.743 E(BOND)=1825.305 E(ANGL)=1390.612 | | E(DIHE)=2882.221 E(IMPR)=284.022 E(VDW )=970.022 E(ELEC)=-23408.845 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=69.223 | | 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)=18.266 E(kin)=28.333 temperature=1.588 | | Etotal =32.729 grad(E)=0.142 E(BOND)=32.116 E(ANGL)=15.090 | | E(DIHE)=8.067 E(IMPR)=10.193 E(VDW )=41.932 E(ELEC)=60.640 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10942.357 E(kin)=4939.765 temperature=276.846 | | Etotal =-15882.122 grad(E)=25.868 E(BOND)=1840.155 E(ANGL)=1402.829 | | E(DIHE)=2874.484 E(IMPR)=289.738 E(VDW )=946.884 E(ELEC)=-23316.604 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=68.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.687 E(kin)=41.716 temperature=2.338 | | Etotal =124.012 grad(E)=0.249 E(BOND)=39.999 E(ANGL)=26.760 | | E(DIHE)=10.787 E(IMPR)=17.263 E(VDW )=42.125 E(ELEC)=107.017 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=4.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11152.755 E(kin)=4873.455 temperature=273.130 | | Etotal =-16026.210 grad(E)=25.794 E(BOND)=1826.672 E(ANGL)=1408.309 | | E(DIHE)=2871.575 E(IMPR)=280.696 E(VDW )=1057.708 E(ELEC)=-23556.161 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=70.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11119.292 E(kin)=4912.289 temperature=275.306 | | Etotal =-16031.581 grad(E)=25.708 E(BOND)=1828.843 E(ANGL)=1388.736 | | E(DIHE)=2874.733 E(IMPR)=280.325 E(VDW )=1067.765 E(ELEC)=-23552.518 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=67.048 | | 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)=10.604 E(kin)=24.158 temperature=1.354 | | Etotal =26.513 grad(E)=0.148 E(BOND)=32.528 E(ANGL)=19.780 | | E(DIHE)=7.658 E(IMPR)=8.654 E(VDW )=20.051 E(ELEC)=33.692 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11001.335 E(kin)=4930.606 temperature=276.333 | | Etotal =-15931.941 grad(E)=25.815 E(BOND)=1836.384 E(ANGL)=1398.131 | | E(DIHE)=2874.567 E(IMPR)=286.600 E(VDW )=987.178 E(ELEC)=-23395.242 | | E(HARM)=0.000 E(CDIH)=12.678 E(NCS )=0.000 E(NOE )=67.762 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.410 E(kin)=39.018 temperature=2.187 | | Etotal =124.302 grad(E)=0.233 E(BOND)=38.049 E(ANGL)=25.533 | | E(DIHE)=9.855 E(IMPR)=15.599 E(VDW )=67.559 E(ELEC)=142.764 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11225.795 E(kin)=4943.968 temperature=277.082 | | Etotal =-16169.763 grad(E)=25.427 E(BOND)=1850.361 E(ANGL)=1340.819 | | E(DIHE)=2855.805 E(IMPR)=282.441 E(VDW )=1089.158 E(ELEC)=-23654.476 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=57.967 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11181.246 E(kin)=4917.175 temperature=275.580 | | Etotal =-16098.421 grad(E)=25.605 E(BOND)=1817.046 E(ANGL)=1385.938 | | E(DIHE)=2861.415 E(IMPR)=284.356 E(VDW )=1039.701 E(ELEC)=-23562.929 | | E(HARM)=0.000 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=65.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.766 E(kin)=30.696 temperature=1.720 | | Etotal =44.475 grad(E)=0.137 E(BOND)=25.676 E(ANGL)=25.340 | | E(DIHE)=6.601 E(IMPR)=15.285 E(VDW )=18.057 E(ELEC)=44.294 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11046.313 E(kin)=4927.249 temperature=276.145 | | Etotal =-15973.561 grad(E)=25.762 E(BOND)=1831.550 E(ANGL)=1395.083 | | E(DIHE)=2871.279 E(IMPR)=286.039 E(VDW )=1000.309 E(ELEC)=-23437.164 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=67.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.981 E(kin)=37.566 temperature=2.105 | | Etotal =131.451 grad(E)=0.232 E(BOND)=36.342 E(ANGL)=26.026 | | E(DIHE)=10.778 E(IMPR)=15.552 E(VDW )=63.418 E(ELEC)=145.082 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.00818 0.00196 0.00502 ang. mom. [amu A/ps] :-182465.02925-128265.21162-317730.89528 kin. ener. [Kcal/mol] : 0.03431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11585.419 E(kin)=4478.847 temperature=251.014 | | Etotal =-16064.266 grad(E)=25.836 E(BOND)=1820.740 E(ANGL)=1383.682 | | E(DIHE)=2855.805 E(IMPR)=374.697 E(VDW )=1089.158 E(ELEC)=-23654.476 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=57.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12040.037 E(kin)=4497.209 temperature=252.043 | | Etotal =-16537.245 grad(E)=24.887 E(BOND)=1766.595 E(ANGL)=1246.514 | | E(DIHE)=2878.066 E(IMPR)=276.811 E(VDW )=1121.060 E(ELEC)=-23908.125 | | E(HARM)=0.000 E(CDIH)=12.341 E(NCS )=0.000 E(NOE )=69.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11908.757 E(kin)=4516.593 temperature=253.130 | | Etotal =-16425.351 grad(E)=25.044 E(BOND)=1760.169 E(ANGL)=1304.225 | | E(DIHE)=2863.951 E(IMPR)=274.870 E(VDW )=1050.911 E(ELEC)=-23755.017 | | E(HARM)=0.000 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=64.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.477 E(kin)=53.705 temperature=3.010 | | Etotal =112.176 grad(E)=0.269 E(BOND)=36.727 E(ANGL)=37.882 | | E(DIHE)=7.817 E(IMPR)=15.459 E(VDW )=42.312 E(ELEC)=62.071 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12297.975 E(kin)=4458.597 temperature=249.880 | | Etotal =-16756.572 grad(E)=24.488 E(BOND)=1750.770 E(ANGL)=1225.176 | | E(DIHE)=2867.314 E(IMPR)=273.589 E(VDW )=1185.662 E(ELEC)=-24133.469 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=64.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12165.388 E(kin)=4491.218 temperature=251.708 | | Etotal =-16656.606 grad(E)=24.706 E(BOND)=1741.463 E(ANGL)=1263.784 | | E(DIHE)=2872.046 E(IMPR)=261.394 E(VDW )=1150.200 E(ELEC)=-24023.191 | | E(HARM)=0.000 E(CDIH)=12.950 E(NCS )=0.000 E(NOE )=64.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.789 E(kin)=30.605 temperature=1.715 | | Etotal =85.771 grad(E)=0.229 E(BOND)=39.337 E(ANGL)=23.680 | | E(DIHE)=5.034 E(IMPR)=10.977 E(VDW )=30.999 E(ELEC)=88.976 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=4.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12037.073 E(kin)=4503.905 temperature=252.419 | | Etotal =-16540.978 grad(E)=24.875 E(BOND)=1750.816 E(ANGL)=1284.004 | | E(DIHE)=2867.998 E(IMPR)=268.132 E(VDW )=1100.555 E(ELEC)=-23889.104 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=64.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.867 E(kin)=45.513 temperature=2.551 | | Etotal =152.774 grad(E)=0.302 E(BOND)=39.187 E(ANGL)=37.507 | | E(DIHE)=7.720 E(IMPR)=15.004 E(VDW )=61.970 E(ELEC)=154.480 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=3.927 | | 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 792778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12277.748 E(kin)=4558.790 temperature=255.495 | | Etotal =-16836.538 grad(E)=24.106 E(BOND)=1711.962 E(ANGL)=1205.634 | | E(DIHE)=2860.819 E(IMPR)=261.810 E(VDW )=1149.269 E(ELEC)=-24110.272 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=75.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12267.878 E(kin)=4459.905 temperature=249.953 | | Etotal =-16727.783 grad(E)=24.581 E(BOND)=1729.608 E(ANGL)=1257.126 | | E(DIHE)=2866.510 E(IMPR)=255.844 E(VDW )=1211.363 E(ELEC)=-24135.713 | | E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=76.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.865 E(kin)=25.505 temperature=1.429 | | Etotal =29.240 grad(E)=0.135 E(BOND)=29.036 E(ANGL)=16.818 | | E(DIHE)=5.129 E(IMPR)=8.909 E(VDW )=41.082 E(ELEC)=48.981 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=6.936 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12114.008 E(kin)=4489.239 temperature=251.597 | | Etotal =-16603.247 grad(E)=24.777 E(BOND)=1743.747 E(ANGL)=1275.045 | | E(DIHE)=2867.502 E(IMPR)=264.036 E(VDW )=1137.491 E(ELEC)=-23971.307 | | E(HARM)=0.000 E(CDIH)=11.400 E(NCS )=0.000 E(NOE )=68.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.192 E(kin)=45.034 temperature=2.524 | | Etotal =153.621 grad(E)=0.293 E(BOND)=37.479 E(ANGL)=34.535 | | E(DIHE)=7.000 E(IMPR)=14.495 E(VDW )=76.493 E(ELEC)=173.850 | | E(HARM)=0.000 E(CDIH)=2.526 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 | ------------------------------------------------------------------------------- NBONDS: found 794077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12328.656 E(kin)=4476.923 temperature=250.907 | | Etotal =-16805.580 grad(E)=24.137 E(BOND)=1750.982 E(ANGL)=1227.360 | | E(DIHE)=2857.301 E(IMPR)=242.541 E(VDW )=1142.697 E(ELEC)=-24092.381 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=57.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12345.990 E(kin)=4465.270 temperature=250.254 | | Etotal =-16811.260 grad(E)=24.462 E(BOND)=1716.070 E(ANGL)=1254.778 | | E(DIHE)=2846.391 E(IMPR)=265.285 E(VDW )=1091.545 E(ELEC)=-24062.448 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=66.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.589 E(kin)=35.373 temperature=1.982 | | Etotal =38.331 grad(E)=0.280 E(BOND)=26.337 E(ANGL)=26.660 | | E(DIHE)=5.135 E(IMPR)=9.061 E(VDW )=34.551 E(ELEC)=40.668 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12172.003 E(kin)=4483.247 temperature=251.261 | | Etotal =-16655.250 grad(E)=24.698 E(BOND)=1736.828 E(ANGL)=1269.978 | | E(DIHE)=2862.224 E(IMPR)=264.348 E(VDW )=1126.005 E(ELEC)=-23994.092 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=68.300 | | 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 200 steps ----------------------- | E(kin)+E(total)=185.336 E(kin)=44.063 temperature=2.469 | | Etotal =161.802 grad(E)=0.321 E(BOND)=37.021 E(ANGL)=33.900 | | E(DIHE)=11.265 E(IMPR)=13.356 E(VDW )=71.293 E(ELEC)=156.967 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=7.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.02123 0.00440 0.02848 ang. mom. [amu A/ps] : -13500.78826 42705.40944 202490.13960 kin. ener. [Kcal/mol] : 0.45832 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12798.391 E(kin)=3917.341 temperature=219.545 | | Etotal =-16715.733 grad(E)=24.612 E(BOND)=1725.734 E(ANGL)=1267.619 | | E(DIHE)=2857.301 E(IMPR)=317.377 E(VDW )=1142.697 E(ELEC)=-24092.381 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=57.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13223.808 E(kin)=4058.927 temperature=227.480 | | Etotal =-17282.735 grad(E)=23.513 E(BOND)=1630.276 E(ANGL)=1106.208 | | E(DIHE)=2863.937 E(IMPR)=247.420 E(VDW )=1118.898 E(ELEC)=-24328.486 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=68.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13010.805 E(kin)=4069.015 temperature=228.046 | | Etotal =-17079.820 grad(E)=23.902 E(BOND)=1651.619 E(ANGL)=1169.543 | | E(DIHE)=2850.459 E(IMPR)=264.177 E(VDW )=1108.527 E(ELEC)=-24197.982 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=64.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.845 E(kin)=22.419 temperature=1.256 | | Etotal =132.450 grad(E)=0.237 E(BOND)=32.955 E(ANGL)=40.901 | | E(DIHE)=8.635 E(IMPR)=12.840 E(VDW )=30.444 E(ELEC)=114.007 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=3.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13322.215 E(kin)=4021.626 temperature=225.390 | | Etotal =-17343.841 grad(E)=23.404 E(BOND)=1690.573 E(ANGL)=1090.163 | | E(DIHE)=2852.622 E(IMPR)=248.691 E(VDW )=1226.261 E(ELEC)=-24529.857 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=66.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13281.582 E(kin)=4026.066 temperature=225.639 | | Etotal =-17307.647 grad(E)=23.521 E(BOND)=1631.683 E(ANGL)=1135.795 | | E(DIHE)=2856.692 E(IMPR)=248.473 E(VDW )=1223.864 E(ELEC)=-24484.169 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=70.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.180 E(kin)=15.764 temperature=0.883 | | Etotal =27.882 grad(E)=0.113 E(BOND)=28.946 E(ANGL)=13.266 | | E(DIHE)=5.330 E(IMPR)=9.130 E(VDW )=47.292 E(ELEC)=73.465 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13146.193 E(kin)=4047.540 temperature=226.842 | | Etotal =-17193.734 grad(E)=23.712 E(BOND)=1641.651 E(ANGL)=1152.669 | | E(DIHE)=2853.576 E(IMPR)=256.325 E(VDW )=1166.196 E(ELEC)=-24341.076 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=67.290 | | 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 100 steps ----------------------- | E(kin)+E(total)=166.626 E(kin)=28.926 temperature=1.621 | | Etotal =148.783 grad(E)=0.266 E(BOND)=32.578 E(ANGL)=34.773 | | E(DIHE)=7.823 E(IMPR)=13.630 E(VDW )=70.052 E(ELEC)=172.259 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13352.206 E(kin)=4074.345 temperature=228.344 | | Etotal =-17426.551 grad(E)=23.265 E(BOND)=1638.614 E(ANGL)=1074.948 | | E(DIHE)=2865.832 E(IMPR)=247.201 E(VDW )=1238.727 E(ELEC)=-24566.489 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=67.957 | | 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)=-13356.652 E(kin)=4019.422 temperature=225.266 | | Etotal =-17376.074 grad(E)=23.382 E(BOND)=1627.399 E(ANGL)=1129.944 | | E(DIHE)=2863.231 E(IMPR)=247.113 E(VDW )=1238.037 E(ELEC)=-24557.930 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=66.640 | | 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)=20.544 E(kin)=23.447 temperature=1.314 | | Etotal =26.648 grad(E)=0.109 E(BOND)=34.856 E(ANGL)=19.127 | | E(DIHE)=3.926 E(IMPR)=9.597 E(VDW )=14.674 E(ELEC)=43.712 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13216.346 E(kin)=4038.168 temperature=226.317 | | Etotal =-17254.514 grad(E)=23.602 E(BOND)=1636.900 E(ANGL)=1145.094 | | E(DIHE)=2856.794 E(IMPR)=253.254 E(VDW )=1190.143 E(ELEC)=-24413.360 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=67.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.799 E(kin)=30.278 temperature=1.697 | | Etotal =149.609 grad(E)=0.274 E(BOND)=34.024 E(ANGL)=32.293 | | E(DIHE)=8.164 E(IMPR)=13.168 E(VDW )=67.009 E(ELEC)=175.696 | | E(HARM)=0.000 E(CDIH)=2.309 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 | ------------------------------------------------------------------------------- NBONDS: found 798486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13403.311 E(kin)=4037.461 temperature=226.277 | | Etotal =-17440.772 grad(E)=23.143 E(BOND)=1633.703 E(ANGL)=1132.945 | | E(DIHE)=2856.771 E(IMPR)=251.793 E(VDW )=1342.304 E(ELEC)=-24729.333 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=64.910 | | 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)=-13389.961 E(kin)=4019.826 temperature=225.289 | | Etotal =-17409.787 grad(E)=23.314 E(BOND)=1626.200 E(ANGL)=1129.447 | | E(DIHE)=2865.459 E(IMPR)=244.836 E(VDW )=1307.510 E(ELEC)=-24664.207 | | E(HARM)=0.000 E(CDIH)=9.711 E(NCS )=0.000 E(NOE )=71.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.771 E(kin)=22.665 temperature=1.270 | | Etotal =21.251 grad(E)=0.171 E(BOND)=31.886 E(ANGL)=18.991 | | E(DIHE)=4.988 E(IMPR)=8.918 E(VDW )=40.307 E(ELEC)=66.000 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=4.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13259.750 E(kin)=4033.582 temperature=226.060 | | Etotal =-17293.332 grad(E)=23.530 E(BOND)=1634.225 E(ANGL)=1141.182 | | E(DIHE)=2858.960 E(IMPR)=251.150 E(VDW )=1219.485 E(ELEC)=-24476.072 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=68.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.428 E(kin)=29.649 temperature=1.662 | | Etotal =146.358 grad(E)=0.282 E(BOND)=33.821 E(ANGL)=30.302 | | E(DIHE)=8.384 E(IMPR)=12.776 E(VDW )=79.729 E(ELEC)=189.840 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=4.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.01851 -0.03138 -0.00827 ang. mom. [amu A/ps] : 217706.38360-174626.51178 9376.53136 kin. ener. [Kcal/mol] : 0.49911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13877.720 E(kin)=3526.048 temperature=197.615 | | Etotal =-17403.768 grad(E)=23.267 E(BOND)=1610.380 E(ANGL)=1172.864 | | E(DIHE)=2856.771 E(IMPR)=272.201 E(VDW )=1342.304 E(ELEC)=-24729.333 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=64.910 | | 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 800035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14235.263 E(kin)=3609.421 temperature=202.288 | | Etotal =-17844.684 grad(E)=22.651 E(BOND)=1550.903 E(ANGL)=1042.746 | | E(DIHE)=2859.635 E(IMPR)=226.655 E(VDW )=1185.294 E(ELEC)=-24787.723 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=69.462 | | 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)=-14129.279 E(kin)=3614.337 temperature=202.563 | | Etotal =-17743.616 grad(E)=22.696 E(BOND)=1561.049 E(ANGL)=1083.863 | | E(DIHE)=2859.932 E(IMPR)=231.866 E(VDW )=1231.644 E(ELEC)=-24794.015 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=72.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.762 E(kin)=45.229 temperature=2.535 | | Etotal =102.498 grad(E)=0.238 E(BOND)=31.037 E(ANGL)=28.873 | | E(DIHE)=2.974 E(IMPR)=13.124 E(VDW )=51.351 E(ELEC)=42.114 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14380.523 E(kin)=3571.548 temperature=200.165 | | Etotal =-17952.071 grad(E)=22.270 E(BOND)=1532.232 E(ANGL)=1030.676 | | E(DIHE)=2859.546 E(IMPR)=227.812 E(VDW )=1306.550 E(ELEC)=-24985.010 | | E(HARM)=0.000 E(CDIH)=7.448 E(NCS )=0.000 E(NOE )=68.675 | | 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)=-14349.039 E(kin)=3584.877 temperature=200.912 | | Etotal =-17933.916 grad(E)=22.338 E(BOND)=1544.647 E(ANGL)=1032.386 | | E(DIHE)=2857.619 E(IMPR)=226.446 E(VDW )=1258.405 E(ELEC)=-24931.405 | | E(HARM)=0.000 E(CDIH)=9.910 E(NCS )=0.000 E(NOE )=68.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.619 E(kin)=27.636 temperature=1.549 | | Etotal =31.006 grad(E)=0.147 E(BOND)=28.519 E(ANGL)=13.070 | | E(DIHE)=4.616 E(IMPR)=9.906 E(VDW )=41.180 E(ELEC)=65.657 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14239.159 E(kin)=3599.607 temperature=201.738 | | Etotal =-17838.766 grad(E)=22.517 E(BOND)=1552.848 E(ANGL)=1058.125 | | E(DIHE)=2858.776 E(IMPR)=229.156 E(VDW )=1245.025 E(ELEC)=-24862.710 | | E(HARM)=0.000 E(CDIH)=9.866 E(NCS )=0.000 E(NOE )=70.149 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.682 E(kin)=40.270 temperature=2.257 | | Etotal =121.602 grad(E)=0.267 E(BOND)=30.912 E(ANGL)=34.128 | | E(DIHE)=4.051 E(IMPR)=11.938 E(VDW )=48.430 E(ELEC)=88.097 | | E(HARM)=0.000 E(CDIH)=2.020 E(NCS )=0.000 E(NOE )=6.080 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 802471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14437.242 E(kin)=3585.102 temperature=200.925 | | Etotal =-18022.344 grad(E)=22.365 E(BOND)=1531.242 E(ANGL)=1014.576 | | E(DIHE)=2865.263 E(IMPR)=211.767 E(VDW )=1411.648 E(ELEC)=-25128.660 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=61.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14436.853 E(kin)=3576.595 temperature=200.448 | | Etotal =-18013.448 grad(E)=22.193 E(BOND)=1542.524 E(ANGL)=1040.095 | | E(DIHE)=2865.353 E(IMPR)=217.473 E(VDW )=1354.691 E(ELEC)=-25107.727 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=64.855 | | 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)=31.706 E(kin)=24.111 temperature=1.351 | | Etotal =32.501 grad(E)=0.169 E(BOND)=29.726 E(ANGL)=22.312 | | E(DIHE)=4.016 E(IMPR)=7.121 E(VDW )=32.389 E(ELEC)=52.732 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14305.057 E(kin)=3591.936 temperature=201.308 | | Etotal =-17896.993 grad(E)=22.409 E(BOND)=1549.407 E(ANGL)=1052.115 | | E(DIHE)=2860.968 E(IMPR)=225.262 E(VDW )=1281.580 E(ELEC)=-24944.382 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=68.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.576 E(kin)=37.317 temperature=2.091 | | Etotal =130.350 grad(E)=0.284 E(BOND)=30.907 E(ANGL)=31.854 | | E(DIHE)=5.092 E(IMPR)=11.927 E(VDW )=67.719 E(ELEC)=139.434 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14520.612 E(kin)=3590.809 temperature=201.245 | | Etotal =-18111.421 grad(E)=21.999 E(BOND)=1514.231 E(ANGL)=1041.790 | | E(DIHE)=2849.914 E(IMPR)=238.466 E(VDW )=1443.484 E(ELEC)=-25267.266 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=58.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14463.324 E(kin)=3579.119 temperature=200.590 | | Etotal =-18042.442 grad(E)=22.122 E(BOND)=1533.959 E(ANGL)=1036.485 | | E(DIHE)=2857.652 E(IMPR)=223.192 E(VDW )=1376.925 E(ELEC)=-25143.612 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=62.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.290 E(kin)=26.109 temperature=1.463 | | Etotal =41.428 grad(E)=0.180 E(BOND)=27.055 E(ANGL)=18.981 | | E(DIHE)=7.919 E(IMPR)=12.014 E(VDW )=36.384 E(ELEC)=50.673 | | E(HARM)=0.000 E(CDIH)=2.942 E(NCS )=0.000 E(NOE )=5.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14344.624 E(kin)=3588.732 temperature=201.128 | | Etotal =-17933.356 grad(E)=22.337 E(BOND)=1545.545 E(ANGL)=1048.207 | | E(DIHE)=2860.139 E(IMPR)=224.744 E(VDW )=1305.416 E(ELEC)=-24994.190 | | E(HARM)=0.000 E(CDIH)=9.877 E(NCS )=0.000 E(NOE )=66.906 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.664 E(kin)=35.294 temperature=1.978 | | Etotal =130.916 grad(E)=0.290 E(BOND)=30.728 E(ANGL)=29.948 | | E(DIHE)=6.098 E(IMPR)=11.982 E(VDW )=73.992 E(ELEC)=150.551 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=6.404 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.02492 -0.00070 -0.01416 ang. mom. [amu A/ps] : -83029.36087 -89479.29053-147034.83444 kin. ener. [Kcal/mol] : 0.29406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14949.655 E(kin)=3136.994 temperature=175.811 | | Etotal =-18086.649 grad(E)=22.078 E(BOND)=1493.461 E(ANGL)=1077.105 | | E(DIHE)=2849.914 E(IMPR)=248.694 E(VDW )=1443.484 E(ELEC)=-25267.266 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=58.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15408.137 E(kin)=3163.507 temperature=177.297 | | Etotal =-18571.644 grad(E)=20.913 E(BOND)=1459.791 E(ANGL)=962.496 | | E(DIHE)=2853.056 E(IMPR)=186.216 E(VDW )=1439.789 E(ELEC)=-25536.116 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=54.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15234.170 E(kin)=3178.989 temperature=178.165 | | Etotal =-18413.158 grad(E)=21.227 E(BOND)=1460.269 E(ANGL)=985.764 | | E(DIHE)=2853.329 E(IMPR)=208.714 E(VDW )=1392.327 E(ELEC)=-25384.849 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=61.442 | | 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)=141.644 E(kin)=31.278 temperature=1.753 | | Etotal =120.375 grad(E)=0.274 E(BOND)=28.627 E(ANGL)=30.563 | | E(DIHE)=4.606 E(IMPR)=10.984 E(VDW )=38.655 E(ELEC)=93.731 | | E(HARM)=0.000 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=3.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15429.000 E(kin)=3125.280 temperature=175.155 | | Etotal =-18554.280 grad(E)=20.849 E(BOND)=1470.092 E(ANGL)=940.429 | | E(DIHE)=2858.177 E(IMPR)=209.741 E(VDW )=1355.210 E(ELEC)=-25465.005 | | E(HARM)=0.000 E(CDIH)=10.024 E(NCS )=0.000 E(NOE )=67.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15428.279 E(kin)=3123.893 temperature=175.077 | | Etotal =-18552.172 grad(E)=20.910 E(BOND)=1445.593 E(ANGL)=956.246 | | E(DIHE)=2855.687 E(IMPR)=203.157 E(VDW )=1398.351 E(ELEC)=-25482.325 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=62.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.405 E(kin)=15.509 temperature=0.869 | | Etotal =14.875 grad(E)=0.100 E(BOND)=33.694 E(ANGL)=17.159 | | E(DIHE)=6.852 E(IMPR)=7.329 E(VDW )=28.163 E(ELEC)=38.339 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15331.224 E(kin)=3151.441 temperature=176.621 | | Etotal =-18482.665 grad(E)=21.068 E(BOND)=1452.931 E(ANGL)=971.005 | | E(DIHE)=2854.508 E(IMPR)=205.935 E(VDW )=1395.339 E(ELEC)=-25433.587 | | E(HARM)=0.000 E(CDIH)=9.259 E(NCS )=0.000 E(NOE )=61.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.540 E(kin)=36.991 temperature=2.073 | | Etotal =110.394 grad(E)=0.260 E(BOND)=32.113 E(ANGL)=28.846 | | E(DIHE)=5.956 E(IMPR)=9.742 E(VDW )=33.952 E(ELEC)=86.620 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15509.688 E(kin)=3137.076 temperature=175.816 | | Etotal =-18646.765 grad(E)=20.661 E(BOND)=1414.139 E(ANGL)=948.950 | | E(DIHE)=2851.465 E(IMPR)=198.177 E(VDW )=1468.797 E(ELEC)=-25613.750 | | E(HARM)=0.000 E(CDIH)=9.407 E(NCS )=0.000 E(NOE )=76.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15476.557 E(kin)=3132.757 temperature=175.574 | | Etotal =-18609.314 grad(E)=20.839 E(BOND)=1445.443 E(ANGL)=949.575 | | E(DIHE)=2850.332 E(IMPR)=204.497 E(VDW )=1443.828 E(ELEC)=-25578.629 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=66.172 | | 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)=24.994 E(kin)=18.809 temperature=1.054 | | Etotal =27.481 grad(E)=0.125 E(BOND)=22.848 E(ANGL)=18.942 | | E(DIHE)=6.044 E(IMPR)=6.600 E(VDW )=30.959 E(ELEC)=48.632 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15379.668 E(kin)=3145.213 temperature=176.272 | | Etotal =-18524.881 grad(E)=20.992 E(BOND)=1450.435 E(ANGL)=963.862 | | E(DIHE)=2853.116 E(IMPR)=205.456 E(VDW )=1411.502 E(ELEC)=-25481.934 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=63.354 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.727 E(kin)=33.282 temperature=1.865 | | Etotal =109.274 grad(E)=0.249 E(BOND)=29.563 E(ANGL)=27.863 | | E(DIHE)=6.301 E(IMPR)=8.846 E(VDW )=40.131 E(ELEC)=102.300 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15534.811 E(kin)=3151.741 temperature=176.638 | | Etotal =-18686.552 grad(E)=20.661 E(BOND)=1409.682 E(ANGL)=963.886 | | E(DIHE)=2840.957 E(IMPR)=208.720 E(VDW )=1513.285 E(ELEC)=-25696.910 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=68.024 | | 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)=-15510.523 E(kin)=3126.033 temperature=175.197 | | Etotal =-18636.556 grad(E)=20.771 E(BOND)=1438.721 E(ANGL)=956.920 | | E(DIHE)=2849.284 E(IMPR)=205.409 E(VDW )=1518.788 E(ELEC)=-25685.274 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=70.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.772 E(kin)=13.298 temperature=0.745 | | Etotal =18.567 grad(E)=0.126 E(BOND)=27.089 E(ANGL)=12.389 | | E(DIHE)=4.913 E(IMPR)=7.957 E(VDW )=21.305 E(ELEC)=35.446 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=5.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15412.382 E(kin)=3140.418 temperature=176.003 | | Etotal =-18552.800 grad(E)=20.937 E(BOND)=1447.507 E(ANGL)=962.126 | | E(DIHE)=2852.158 E(IMPR)=205.444 E(VDW )=1438.324 E(ELEC)=-25532.769 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=65.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.004 E(kin)=30.724 temperature=1.722 | | Etotal =106.677 grad(E)=0.244 E(BOND)=29.405 E(ANGL)=25.094 | | E(DIHE)=6.210 E(IMPR)=8.632 E(VDW )=58.987 E(ELEC)=126.157 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01964 -0.01402 0.00385 ang. mom. [amu A/ps] : -78970.96018 -65328.22696-117331.29047 kin. ener. [Kcal/mol] : 0.21353 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15931.016 E(kin)=2720.423 temperature=152.465 | | Etotal =-18651.439 grad(E)=20.818 E(BOND)=1399.274 E(ANGL)=1000.588 | | E(DIHE)=2840.957 E(IMPR)=217.540 E(VDW )=1513.285 E(ELEC)=-25696.910 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=68.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16410.593 E(kin)=2710.916 temperature=151.932 | | Etotal =-19121.509 grad(E)=19.853 E(BOND)=1341.657 E(ANGL)=843.816 | | E(DIHE)=2841.815 E(IMPR)=183.392 E(VDW )=1462.210 E(ELEC)=-25872.643 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=70.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16231.855 E(kin)=2735.232 temperature=153.295 | | Etotal =-18967.088 grad(E)=19.996 E(BOND)=1368.066 E(ANGL)=881.103 | | E(DIHE)=2849.191 E(IMPR)=191.332 E(VDW )=1452.421 E(ELEC)=-25783.841 | | E(HARM)=0.000 E(CDIH)=8.306 E(NCS )=0.000 E(NOE )=66.333 | | 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)=145.393 E(kin)=30.648 temperature=1.718 | | Etotal =121.988 grad(E)=0.298 E(BOND)=28.711 E(ANGL)=29.035 | | E(DIHE)=5.003 E(IMPR)=8.737 E(VDW )=21.683 E(ELEC)=69.542 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=2.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16556.288 E(kin)=2679.080 temperature=150.147 | | Etotal =-19235.367 grad(E)=19.317 E(BOND)=1382.223 E(ANGL)=827.046 | | E(DIHE)=2852.984 E(IMPR)=181.978 E(VDW )=1523.218 E(ELEC)=-26073.362 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=62.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16500.734 E(kin)=2692.619 temperature=150.906 | | Etotal =-19193.353 grad(E)=19.524 E(BOND)=1340.964 E(ANGL)=838.587 | | E(DIHE)=2848.521 E(IMPR)=184.185 E(VDW )=1542.289 E(ELEC)=-26023.193 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=66.950 | | 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)=39.746 E(kin)=18.536 temperature=1.039 | | Etotal =36.978 grad(E)=0.151 E(BOND)=26.600 E(ANGL)=17.674 | | E(DIHE)=3.454 E(IMPR)=5.253 E(VDW )=39.061 E(ELEC)=59.421 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=2.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16366.295 E(kin)=2713.926 temperature=152.100 | | Etotal =-19080.220 grad(E)=19.760 E(BOND)=1354.515 E(ANGL)=859.845 | | E(DIHE)=2848.856 E(IMPR)=187.758 E(VDW )=1497.355 E(ELEC)=-25903.517 | | E(HARM)=0.000 E(CDIH)=8.326 E(NCS )=0.000 E(NOE )=66.641 | | 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 100 steps ----------------------- | E(kin)+E(total)=171.562 E(kin)=33.097 temperature=1.855 | | Etotal =144.649 grad(E)=0.334 E(BOND)=30.815 E(ANGL)=32.088 | | E(DIHE)=4.312 E(IMPR)=8.046 E(VDW )=54.927 E(ELEC)=136.036 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=2.661 | | 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 814517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16547.614 E(kin)=2700.459 temperature=151.346 | | Etotal =-19248.073 grad(E)=19.469 E(BOND)=1350.122 E(ANGL)=850.472 | | E(DIHE)=2845.093 E(IMPR)=170.715 E(VDW )=1604.342 E(ELEC)=-26132.999 | | E(HARM)=0.000 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=55.312 | | 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)=-16547.003 E(kin)=2676.675 temperature=150.013 | | Etotal =-19223.679 grad(E)=19.432 E(BOND)=1342.269 E(ANGL)=836.524 | | E(DIHE)=2848.167 E(IMPR)=176.472 E(VDW )=1596.384 E(ELEC)=-26092.602 | | E(HARM)=0.000 E(CDIH)=8.274 E(NCS )=0.000 E(NOE )=60.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.919 E(kin)=19.744 temperature=1.107 | | Etotal =21.301 grad(E)=0.128 E(BOND)=35.219 E(ANGL)=12.717 | | E(DIHE)=8.223 E(IMPR)=6.385 E(VDW )=39.282 E(ELEC)=34.064 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16426.531 E(kin)=2701.509 temperature=151.405 | | Etotal =-19128.040 grad(E)=19.651 E(BOND)=1350.433 E(ANGL)=852.071 | | E(DIHE)=2848.627 E(IMPR)=183.996 E(VDW )=1530.365 E(ELEC)=-25966.545 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=64.705 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.070 E(kin)=34.185 temperature=1.916 | | Etotal =136.651 grad(E)=0.322 E(BOND)=32.861 E(ANGL)=29.346 | | E(DIHE)=5.920 E(IMPR)=9.223 E(VDW )=68.593 E(ELEC)=143.768 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=4.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16590.126 E(kin)=2666.693 temperature=149.453 | | Etotal =-19256.819 grad(E)=19.358 E(BOND)=1320.826 E(ANGL)=871.162 | | E(DIHE)=2845.906 E(IMPR)=189.120 E(VDW )=1608.526 E(ELEC)=-26158.963 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=61.661 | | 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)=-16580.962 E(kin)=2680.484 temperature=150.226 | | Etotal =-19261.445 grad(E)=19.393 E(BOND)=1337.856 E(ANGL)=835.031 | | E(DIHE)=2850.543 E(IMPR)=178.470 E(VDW )=1563.583 E(ELEC)=-26097.019 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=60.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.555 E(kin)=19.386 temperature=1.086 | | Etotal =22.920 grad(E)=0.126 E(BOND)=30.150 E(ANGL)=15.871 | | E(DIHE)=3.757 E(IMPR)=6.237 E(VDW )=29.122 E(ELEC)=35.222 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=3.250 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16465.139 E(kin)=2696.253 temperature=151.110 | | Etotal =-19161.391 grad(E)=19.586 E(BOND)=1347.289 E(ANGL)=847.811 | | E(DIHE)=2849.106 E(IMPR)=182.614 E(VDW )=1538.669 E(ELEC)=-25999.164 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=63.769 | | 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)=157.283 E(kin)=32.454 temperature=1.819 | | Etotal =132.187 grad(E)=0.307 E(BOND)=32.662 E(ANGL)=27.628 | | E(DIHE)=5.523 E(IMPR)=8.902 E(VDW )=62.830 E(ELEC)=137.854 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=4.542 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01815 0.00199 -0.02426 ang. mom. [amu A/ps] : -14339.50828 -22552.06577 139792.94968 kin. ener. [Kcal/mol] : 0.32972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16964.426 E(kin)=2256.371 temperature=126.457 | | Etotal =-19220.797 grad(E)=19.538 E(BOND)=1320.826 E(ANGL)=901.391 | | E(DIHE)=2845.906 E(IMPR)=194.914 E(VDW )=1608.526 E(ELEC)=-26158.963 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=61.661 | | 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 816820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17481.646 E(kin)=2252.692 temperature=126.251 | | Etotal =-19734.338 grad(E)=17.916 E(BOND)=1249.927 E(ANGL)=767.314 | | E(DIHE)=2838.295 E(IMPR)=153.467 E(VDW )=1624.256 E(ELEC)=-26435.345 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=60.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17284.582 E(kin)=2293.021 temperature=128.511 | | Etotal =-19577.604 grad(E)=18.364 E(BOND)=1270.770 E(ANGL)=772.901 | | E(DIHE)=2848.005 E(IMPR)=165.610 E(VDW )=1596.513 E(ELEC)=-26306.607 | | E(HARM)=0.000 E(CDIH)=9.678 E(NCS )=0.000 E(NOE )=65.526 | | 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)=156.192 E(kin)=30.909 temperature=1.732 | | Etotal =131.080 grad(E)=0.353 E(BOND)=24.660 E(ANGL)=32.882 | | E(DIHE)=4.404 E(IMPR)=8.683 E(VDW )=14.772 E(ELEC)=93.442 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17546.721 E(kin)=2242.587 temperature=125.684 | | Etotal =-19789.308 grad(E)=17.765 E(BOND)=1279.042 E(ANGL)=714.868 | | E(DIHE)=2840.089 E(IMPR)=159.899 E(VDW )=1693.202 E(ELEC)=-26549.301 | | E(HARM)=0.000 E(CDIH)=10.297 E(NCS )=0.000 E(NOE )=62.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17508.809 E(kin)=2237.893 temperature=125.421 | | Etotal =-19746.702 grad(E)=17.938 E(BOND)=1251.257 E(ANGL)=740.147 | | E(DIHE)=2842.624 E(IMPR)=160.906 E(VDW )=1669.450 E(ELEC)=-26483.550 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=62.779 | | 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)=14.924 E(kin)=15.880 temperature=0.890 | | Etotal =24.059 grad(E)=0.203 E(BOND)=19.691 E(ANGL)=14.493 | | E(DIHE)=2.603 E(IMPR)=4.506 E(VDW )=25.056 E(ELEC)=47.757 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17396.696 E(kin)=2265.457 temperature=126.966 | | Etotal =-19662.153 grad(E)=18.151 E(BOND)=1261.013 E(ANGL)=756.524 | | E(DIHE)=2845.315 E(IMPR)=163.258 E(VDW )=1632.981 E(ELEC)=-26395.078 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=64.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.730 E(kin)=36.926 temperature=2.070 | | Etotal =126.606 grad(E)=0.358 E(BOND)=24.354 E(ANGL)=30.230 | | E(DIHE)=4.508 E(IMPR)=7.306 E(VDW )=41.868 E(ELEC)=115.470 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=4.225 | | 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 816365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17558.878 E(kin)=2225.055 temperature=124.702 | | Etotal =-19783.933 grad(E)=17.676 E(BOND)=1242.614 E(ANGL)=715.479 | | E(DIHE)=2839.688 E(IMPR)=163.664 E(VDW )=1659.562 E(ELEC)=-26483.136 | | E(HARM)=0.000 E(CDIH)=9.371 E(NCS )=0.000 E(NOE )=68.825 | | 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)=-17562.611 E(kin)=2231.452 temperature=125.060 | | Etotal =-19794.063 grad(E)=17.820 E(BOND)=1247.187 E(ANGL)=733.645 | | E(DIHE)=2834.465 E(IMPR)=163.974 E(VDW )=1703.800 E(ELEC)=-26551.666 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=66.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.206 E(kin)=12.629 temperature=0.708 | | Etotal =12.689 grad(E)=0.140 E(BOND)=21.176 E(ANGL)=12.967 | | E(DIHE)=2.966 E(IMPR)=3.303 E(VDW )=19.070 E(ELEC)=28.918 | | E(HARM)=0.000 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=2.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17452.001 E(kin)=2254.122 temperature=126.331 | | Etotal =-19706.123 grad(E)=18.041 E(BOND)=1256.404 E(ANGL)=748.898 | | E(DIHE)=2841.698 E(IMPR)=163.497 E(VDW )=1656.587 E(ELEC)=-26447.274 | | E(HARM)=0.000 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=64.933 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.718 E(kin)=34.916 temperature=1.957 | | Etotal =120.857 grad(E)=0.341 E(BOND)=24.236 E(ANGL)=27.957 | | E(DIHE)=6.530 E(IMPR)=6.272 E(VDW )=49.034 E(ELEC)=120.899 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=3.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17547.659 E(kin)=2249.342 temperature=126.063 | | Etotal =-19797.001 grad(E)=17.726 E(BOND)=1245.057 E(ANGL)=732.203 | | E(DIHE)=2832.104 E(IMPR)=163.676 E(VDW )=1653.612 E(ELEC)=-26499.394 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=69.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17550.133 E(kin)=2229.629 temperature=124.958 | | Etotal =-19779.762 grad(E)=17.846 E(BOND)=1249.719 E(ANGL)=750.814 | | E(DIHE)=2836.811 E(IMPR)=163.419 E(VDW )=1677.882 E(ELEC)=-26530.783 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=65.140 | | 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)=4.672 E(kin)=12.654 temperature=0.709 | | Etotal =12.418 grad(E)=0.093 E(BOND)=17.813 E(ANGL)=14.691 | | E(DIHE)=3.144 E(IMPR)=5.209 E(VDW )=17.605 E(ELEC)=25.128 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=2.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17476.534 E(kin)=2247.999 temperature=125.988 | | Etotal =-19724.533 grad(E)=17.992 E(BOND)=1254.733 E(ANGL)=749.377 | | E(DIHE)=2840.476 E(IMPR)=163.477 E(VDW )=1661.911 E(ELEC)=-26468.152 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=64.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.288 E(kin)=32.663 temperature=1.831 | | Etotal =109.591 grad(E)=0.311 E(BOND)=22.983 E(ANGL)=25.315 | | E(DIHE)=6.239 E(IMPR)=6.024 E(VDW )=44.337 E(ELEC)=111.480 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : -0.00790 0.01092 0.00843 ang. mom. [amu A/ps] :-120902.24375 -33436.49311 -74289.41212 kin. ener. [Kcal/mol] : 0.09043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17975.600 E(kin)=1796.428 temperature=100.680 | | Etotal =-19772.028 grad(E)=17.836 E(BOND)=1245.057 E(ANGL)=757.175 | | E(DIHE)=2832.104 E(IMPR)=163.676 E(VDW )=1653.612 E(ELEC)=-26499.394 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=69.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 817609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18458.892 E(kin)=1798.723 temperature=100.808 | | Etotal =-20257.615 grad(E)=16.200 E(BOND)=1159.732 E(ANGL)=629.709 | | E(DIHE)=2832.218 E(IMPR)=143.959 E(VDW )=1705.983 E(ELEC)=-26810.112 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=72.542 | | 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)=-18287.044 E(kin)=1843.124 temperature=103.297 | | Etotal =-20130.168 grad(E)=16.405 E(BOND)=1165.603 E(ANGL)=671.098 | | E(DIHE)=2828.567 E(IMPR)=152.886 E(VDW )=1680.056 E(ELEC)=-26702.345 | | E(HARM)=0.000 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=66.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.220 E(kin)=36.165 temperature=2.027 | | Etotal =121.242 grad(E)=0.430 E(BOND)=25.076 E(ANGL)=26.439 | | E(DIHE)=3.828 E(IMPR)=9.503 E(VDW )=15.992 E(ELEC)=85.012 | | E(HARM)=0.000 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=2.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 818543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18546.098 E(kin)=1803.064 temperature=101.052 | | Etotal =-20349.162 grad(E)=15.690 E(BOND)=1155.559 E(ANGL)=618.299 | | E(DIHE)=2840.051 E(IMPR)=146.832 E(VDW )=1744.113 E(ELEC)=-26924.659 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=62.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18504.072 E(kin)=1794.635 temperature=100.579 | | Etotal =-20298.707 grad(E)=15.933 E(BOND)=1142.170 E(ANGL)=636.286 | | E(DIHE)=2834.469 E(IMPR)=145.224 E(VDW )=1760.818 E(ELEC)=-26889.282 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=64.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.553 E(kin)=17.395 temperature=0.975 | | Etotal =29.035 grad(E)=0.267 E(BOND)=15.381 E(ANGL)=13.738 | | E(DIHE)=4.315 E(IMPR)=4.745 E(VDW )=24.774 E(ELEC)=40.291 | | E(HARM)=0.000 E(CDIH)=1.100 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)=-18395.558 E(kin)=1818.880 temperature=101.938 | | Etotal =-20214.438 grad(E)=16.169 E(BOND)=1153.886 E(ANGL)=653.692 | | E(DIHE)=2831.518 E(IMPR)=149.055 E(VDW )=1720.437 E(ELEC)=-26795.814 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=65.563 | | 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)=151.704 E(kin)=37.323 temperature=2.092 | | Etotal =121.953 grad(E)=0.429 E(BOND)=23.874 E(ANGL)=27.329 | | E(DIHE)=5.034 E(IMPR)=8.431 E(VDW )=45.446 E(ELEC)=114.724 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=3.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 819392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18537.225 E(kin)=1779.210 temperature=99.715 | | Etotal =-20316.435 grad(E)=15.880 E(BOND)=1128.655 E(ANGL)=647.590 | | E(DIHE)=2826.197 E(IMPR)=132.719 E(VDW )=1760.847 E(ELEC)=-26881.674 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=63.792 | | 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)=-18548.655 E(kin)=1782.853 temperature=99.919 | | Etotal =-20331.508 grad(E)=15.846 E(BOND)=1135.986 E(ANGL)=628.301 | | E(DIHE)=2831.061 E(IMPR)=141.434 E(VDW )=1758.354 E(ELEC)=-26899.940 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=66.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.749 E(kin)=11.862 temperature=0.665 | | Etotal =14.813 grad(E)=0.142 E(BOND)=11.494 E(ANGL)=13.088 | | E(DIHE)=4.948 E(IMPR)=6.118 E(VDW )=11.326 E(ELEC)=15.999 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18446.591 E(kin)=1806.871 temperature=101.265 | | Etotal =-20253.461 grad(E)=16.062 E(BOND)=1147.920 E(ANGL)=645.228 | | E(DIHE)=2831.366 E(IMPR)=146.515 E(VDW )=1733.076 E(ELEC)=-26830.522 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=65.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.447 E(kin)=35.553 temperature=1.993 | | Etotal =114.166 grad(E)=0.390 E(BOND)=22.253 E(ANGL)=26.425 | | E(DIHE)=5.010 E(IMPR)=8.531 E(VDW )=41.703 E(ELEC)=106.156 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=3.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18511.205 E(kin)=1782.910 temperature=99.922 | | Etotal =-20294.115 grad(E)=16.015 E(BOND)=1133.749 E(ANGL)=648.612 | | E(DIHE)=2836.845 E(IMPR)=151.766 E(VDW )=1717.004 E(ELEC)=-26848.626 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=60.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18514.143 E(kin)=1781.256 temperature=99.829 | | Etotal =-20295.399 grad(E)=15.925 E(BOND)=1140.675 E(ANGL)=637.902 | | E(DIHE)=2828.475 E(IMPR)=143.037 E(VDW )=1735.278 E(ELEC)=-26852.198 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=64.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.712 E(kin)=10.522 temperature=0.590 | | Etotal =10.137 grad(E)=0.097 E(BOND)=12.212 E(ANGL)=9.058 | | E(DIHE)=3.812 E(IMPR)=6.422 E(VDW )=21.278 E(ELEC)=21.961 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18463.479 E(kin)=1800.467 temperature=100.906 | | Etotal =-20263.946 grad(E)=16.027 E(BOND)=1146.108 E(ANGL)=643.397 | | E(DIHE)=2830.643 E(IMPR)=145.645 E(VDW )=1733.626 E(ELEC)=-26835.941 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=65.505 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.700 E(kin)=33.147 temperature=1.858 | | Etotal =100.652 grad(E)=0.347 E(BOND)=20.458 E(ANGL)=23.543 | | E(DIHE)=4.902 E(IMPR)=8.195 E(VDW )=37.663 E(ELEC)=93.062 | | E(HARM)=0.000 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=3.176 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01048 -0.00421 0.01903 ang. mom. [amu A/ps] : 64308.00793 -26752.14974 47474.14330 kin. ener. [Kcal/mol] : 0.17516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18951.074 E(kin)=1343.041 temperature=75.270 | | Etotal =-20294.115 grad(E)=16.015 E(BOND)=1133.749 E(ANGL)=648.612 | | E(DIHE)=2836.845 E(IMPR)=151.766 E(VDW )=1717.004 E(ELEC)=-26848.626 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=60.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19426.370 E(kin)=1361.900 temperature=76.327 | | Etotal =-20788.270 grad(E)=13.925 E(BOND)=1045.478 E(ANGL)=560.777 | | E(DIHE)=2820.487 E(IMPR)=116.836 E(VDW )=1803.401 E(ELEC)=-27198.840 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=56.343 | | 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)=-19254.955 E(kin)=1396.216 temperature=78.250 | | Etotal =-20651.170 grad(E)=14.343 E(BOND)=1059.204 E(ANGL)=562.109 | | E(DIHE)=2828.285 E(IMPR)=126.034 E(VDW )=1759.806 E(ELEC)=-27055.550 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=62.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.854 E(kin)=34.619 temperature=1.940 | | Etotal =121.372 grad(E)=0.463 E(BOND)=22.858 E(ANGL)=23.483 | | E(DIHE)=4.100 E(IMPR)=6.823 E(VDW )=43.276 E(ELEC)=118.614 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19525.367 E(kin)=1346.334 temperature=75.455 | | Etotal =-20871.701 grad(E)=13.459 E(BOND)=1041.391 E(ANGL)=518.324 | | E(DIHE)=2829.002 E(IMPR)=125.325 E(VDW )=1828.000 E(ELEC)=-27283.690 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=62.475 | | 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)=-19479.290 E(kin)=1349.497 temperature=75.632 | | Etotal =-20828.787 grad(E)=13.792 E(BOND)=1038.219 E(ANGL)=531.725 | | E(DIHE)=2824.688 E(IMPR)=120.226 E(VDW )=1836.205 E(ELEC)=-27249.277 | | E(HARM)=0.000 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=62.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.184 E(kin)=10.488 temperature=0.588 | | Etotal =27.335 grad(E)=0.195 E(BOND)=16.744 E(ANGL)=10.630 | | E(DIHE)=2.232 E(IMPR)=3.314 E(VDW )=15.358 E(ELEC)=20.404 | | E(HARM)=0.000 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19367.122 E(kin)=1372.857 temperature=76.941 | | Etotal =-20739.979 grad(E)=14.067 E(BOND)=1048.711 E(ANGL)=546.917 | | E(DIHE)=2826.486 E(IMPR)=123.130 E(VDW )=1798.006 E(ELEC)=-27152.413 | | E(HARM)=0.000 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=62.342 | | 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)=153.972 E(kin)=34.639 temperature=1.941 | | Etotal =125.005 grad(E)=0.449 E(BOND)=22.616 E(ANGL)=23.728 | | E(DIHE)=3.759 E(IMPR)=6.100 E(VDW )=50.135 E(ELEC)=128.939 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 824166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19506.537 E(kin)=1336.963 temperature=74.929 | | Etotal =-20843.500 grad(E)=13.647 E(BOND)=1042.709 E(ANGL)=527.109 | | E(DIHE)=2826.153 E(IMPR)=118.978 E(VDW )=1867.995 E(ELEC)=-27296.625 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=63.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19517.176 E(kin)=1335.936 temperature=74.872 | | Etotal =-20853.112 grad(E)=13.680 E(BOND)=1033.602 E(ANGL)=531.484 | | E(DIHE)=2827.042 E(IMPR)=120.248 E(VDW )=1852.308 E(ELEC)=-27285.677 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=62.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.549 E(kin)=9.691 temperature=0.543 | | Etotal =11.155 grad(E)=0.170 E(BOND)=11.398 E(ANGL)=6.532 | | E(DIHE)=2.126 E(IMPR)=4.059 E(VDW )=10.393 E(ELEC)=16.255 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19417.140 E(kin)=1360.550 temperature=76.251 | | Etotal =-20777.690 grad(E)=13.938 E(BOND)=1043.675 E(ANGL)=541.773 | | E(DIHE)=2826.672 E(IMPR)=122.169 E(VDW )=1816.107 E(ELEC)=-27196.834 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=62.273 | | 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)=144.275 E(kin)=33.677 temperature=1.887 | | Etotal =115.340 grad(E)=0.421 E(BOND)=20.858 E(ANGL)=21.036 | | E(DIHE)=3.316 E(IMPR)=5.669 E(VDW )=48.652 E(ELEC)=122.956 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.911 | | 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 825097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19488.115 E(kin)=1325.919 temperature=74.310 | | Etotal =-20814.034 grad(E)=13.873 E(BOND)=1044.196 E(ANGL)=558.422 | | E(DIHE)=2818.323 E(IMPR)=125.541 E(VDW )=1760.762 E(ELEC)=-27194.164 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=66.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19502.466 E(kin)=1335.956 temperature=74.873 | | Etotal =-20838.422 grad(E)=13.725 E(BOND)=1032.623 E(ANGL)=540.723 | | E(DIHE)=2824.007 E(IMPR)=121.429 E(VDW )=1817.965 E(ELEC)=-27243.393 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=62.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.766 E(kin)=9.403 temperature=0.527 | | Etotal =12.695 grad(E)=0.104 E(BOND)=12.369 E(ANGL)=7.473 | | E(DIHE)=3.080 E(IMPR)=4.735 E(VDW )=31.279 E(ELEC)=32.654 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=1.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19438.472 E(kin)=1354.401 temperature=75.907 | | Etotal =-20792.873 grad(E)=13.885 E(BOND)=1040.912 E(ANGL)=541.510 | | E(DIHE)=2826.005 E(IMPR)=121.984 E(VDW )=1816.571 E(ELEC)=-27208.474 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=62.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.352 E(kin)=31.403 temperature=1.760 | | Etotal =103.486 grad(E)=0.380 E(BOND)=19.683 E(ANGL)=18.602 | | E(DIHE)=3.457 E(IMPR)=5.460 E(VDW )=44.950 E(ELEC)=109.597 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=2.700 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.01528 -0.01711 -0.01222 ang. mom. [amu A/ps] : -13664.57643 -91487.15661 -76596.38208 kin. ener. [Kcal/mol] : 0.24162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19916.265 E(kin)=897.768 temperature=50.315 | | Etotal =-20814.034 grad(E)=13.873 E(BOND)=1044.196 E(ANGL)=558.422 | | E(DIHE)=2818.323 E(IMPR)=125.541 E(VDW )=1760.762 E(ELEC)=-27194.164 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=66.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20409.470 E(kin)=912.835 temperature=51.159 | | Etotal =-21322.306 grad(E)=11.342 E(BOND)=953.865 E(ANGL)=435.705 | | E(DIHE)=2812.869 E(IMPR)=99.031 E(VDW )=1860.956 E(ELEC)=-27557.633 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=66.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20234.191 E(kin)=952.194 temperature=53.365 | | Etotal =-21186.385 grad(E)=11.896 E(BOND)=952.304 E(ANGL)=465.732 | | E(DIHE)=2816.987 E(IMPR)=103.349 E(VDW )=1787.960 E(ELEC)=-27378.764 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=60.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.366 E(kin)=35.240 temperature=1.975 | | Etotal =125.118 grad(E)=0.538 E(BOND)=23.607 E(ANGL)=24.192 | | E(DIHE)=3.789 E(IMPR)=5.140 E(VDW )=35.564 E(ELEC)=112.313 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=3.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 826756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20482.131 E(kin)=902.430 temperature=50.576 | | Etotal =-21384.561 grad(E)=11.037 E(BOND)=959.201 E(ANGL)=417.841 | | E(DIHE)=2813.157 E(IMPR)=98.411 E(VDW )=1909.183 E(ELEC)=-27651.653 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=63.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20449.142 E(kin)=900.538 temperature=50.470 | | Etotal =-21349.680 grad(E)=11.254 E(BOND)=935.584 E(ANGL)=436.244 | | E(DIHE)=2814.109 E(IMPR)=98.054 E(VDW )=1902.172 E(ELEC)=-27602.947 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=61.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.133 E(kin)=10.949 temperature=0.614 | | Etotal =20.353 grad(E)=0.204 E(BOND)=15.115 E(ANGL)=9.433 | | E(DIHE)=1.644 E(IMPR)=2.881 E(VDW )=22.344 E(ELEC)=34.319 | | E(HARM)=0.000 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20341.666 E(kin)=926.366 temperature=51.918 | | Etotal =-21268.032 grad(E)=11.575 E(BOND)=943.944 E(ANGL)=450.988 | | E(DIHE)=2815.548 E(IMPR)=100.702 E(VDW )=1845.066 E(ELEC)=-27490.855 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=61.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.218 E(kin)=36.714 temperature=2.058 | | Etotal =121.246 grad(E)=0.518 E(BOND)=21.512 E(ANGL)=23.548 | | E(DIHE)=3.256 E(IMPR)=4.937 E(VDW )=64.367 E(ELEC)=139.501 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20460.924 E(kin)=903.259 temperature=50.623 | | Etotal =-21364.183 grad(E)=11.156 E(BOND)=950.123 E(ANGL)=429.523 | | E(DIHE)=2818.079 E(IMPR)=91.301 E(VDW )=1913.804 E(ELEC)=-27636.209 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=62.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20466.317 E(kin)=889.717 temperature=49.864 | | Etotal =-21356.034 grad(E)=11.206 E(BOND)=928.453 E(ANGL)=433.213 | | E(DIHE)=2816.303 E(IMPR)=96.969 E(VDW )=1924.861 E(ELEC)=-27623.303 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=61.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.187 E(kin)=10.028 temperature=0.562 | | Etotal =13.658 grad(E)=0.192 E(BOND)=14.430 E(ANGL)=6.107 | | E(DIHE)=1.799 E(IMPR)=3.177 E(VDW )=11.401 E(ELEC)=13.398 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20383.217 E(kin)=914.150 temperature=51.233 | | Etotal =-21297.366 grad(E)=11.452 E(BOND)=938.780 E(ANGL)=445.063 | | E(DIHE)=2815.800 E(IMPR)=99.457 E(VDW )=1871.664 E(ELEC)=-27535.005 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=61.145 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.366 E(kin)=35.080 temperature=1.966 | | Etotal =107.627 grad(E)=0.471 E(BOND)=20.766 E(ANGL)=21.268 | | E(DIHE)=2.876 E(IMPR)=4.765 E(VDW )=64.964 E(ELEC)=130.122 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=2.663 | | 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 828445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20418.582 E(kin)=884.015 temperature=49.544 | | Etotal =-21302.597 grad(E)=11.495 E(BOND)=947.348 E(ANGL)=449.560 | | E(DIHE)=2831.599 E(IMPR)=100.843 E(VDW )=1867.791 E(ELEC)=-27567.552 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=61.984 | | 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)=-20452.256 E(kin)=886.679 temperature=49.693 | | Etotal =-21338.935 grad(E)=11.251 E(BOND)=932.235 E(ANGL)=441.427 | | E(DIHE)=2825.695 E(IMPR)=97.739 E(VDW )=1881.980 E(ELEC)=-27585.158 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=61.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.936 E(kin)=7.983 temperature=0.447 | | Etotal =20.090 grad(E)=0.135 E(BOND)=16.593 E(ANGL)=7.005 | | E(DIHE)=4.893 E(IMPR)=3.724 E(VDW )=22.525 E(ELEC)=31.672 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=3.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20400.476 E(kin)=907.282 temperature=50.848 | | Etotal =-21307.758 grad(E)=11.402 E(BOND)=937.144 E(ANGL)=444.154 | | E(DIHE)=2818.274 E(IMPR)=99.028 E(VDW )=1874.243 E(ELEC)=-27547.543 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=61.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.727 E(kin)=32.869 temperature=1.842 | | Etotal =95.460 grad(E)=0.423 E(BOND)=20.007 E(ANGL)=18.814 | | E(DIHE)=5.527 E(IMPR)=4.588 E(VDW )=57.551 E(ELEC)=115.850 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=2.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 SELRPN: 979 atoms have been selected out of 5986 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 SELRPN: 5986 atoms have been selected out of 5986 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 SELRPN: 10 atoms have been selected out of 5986 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 SELRPN: 7 atoms have been selected out of 5986 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 SELRPN: 12 atoms have been selected out of 5986 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 SELRPN: 5 atoms have been selected out of 5986 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 119 atoms have been selected out of 5986 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 SELRPN: 124 atoms have been selected out of 5986 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5986 atoms have been selected out of 5986 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17958 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00147 0.01241 -0.01526 ang. mom. [amu A/ps] : -14181.55058 32460.30822 360.46483 kin. ener. [Kcal/mol] : 0.13914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20857.219 E(kin)=445.378 temperature=24.961 | | Etotal =-21302.597 grad(E)=11.495 E(BOND)=947.348 E(ANGL)=449.560 | | E(DIHE)=2831.599 E(IMPR)=100.843 E(VDW )=1867.791 E(ELEC)=-27567.552 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=61.984 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21348.069 E(kin)=462.533 temperature=25.922 | | Etotal =-21810.602 grad(E)=7.976 E(BOND)=842.154 E(ANGL)=345.561 | | E(DIHE)=2816.339 E(IMPR)=73.085 E(VDW )=1926.676 E(ELEC)=-27877.922 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=57.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21175.491 E(kin)=505.839 temperature=28.349 | | Etotal =-21681.330 grad(E)=8.645 E(BOND)=839.564 E(ANGL)=369.772 | | E(DIHE)=2822.566 E(IMPR)=80.185 E(VDW )=1861.678 E(ELEC)=-27721.024 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=60.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.727 E(kin)=36.011 temperature=2.018 | | Etotal =122.994 grad(E)=0.734 E(BOND)=24.360 E(ANGL)=20.743 | | E(DIHE)=4.966 E(IMPR)=4.703 E(VDW )=33.548 E(ELEC)=101.148 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=2.594 | | 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 829166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21401.279 E(kin)=447.591 temperature=25.085 | | Etotal =-21848.870 grad(E)=7.614 E(BOND)=842.963 E(ANGL)=320.051 | | E(DIHE)=2815.855 E(IMPR)=76.807 E(VDW )=1985.956 E(ELEC)=-27956.605 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=62.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21384.802 E(kin)=452.099 temperature=25.338 | | Etotal =-21836.901 grad(E)=7.799 E(BOND)=819.377 E(ANGL)=337.815 | | E(DIHE)=2815.698 E(IMPR)=75.447 E(VDW )=1974.324 E(ELEC)=-27924.091 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=59.636 | | 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)=15.023 E(kin)=9.954 temperature=0.558 | | Etotal =14.674 grad(E)=0.285 E(BOND)=16.063 E(ANGL)=7.888 | | E(DIHE)=1.602 E(IMPR)=2.454 E(VDW )=24.564 E(ELEC)=34.261 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=1.907 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21280.146 E(kin)=478.969 temperature=26.844 | | Etotal =-21759.115 grad(E)=8.222 E(BOND)=829.471 E(ANGL)=353.793 | | E(DIHE)=2819.132 E(IMPR)=77.816 E(VDW )=1918.001 E(ELEC)=-27822.557 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=60.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.254 E(kin)=37.682 temperature=2.112 | | Etotal =117.141 grad(E)=0.699 E(BOND)=22.969 E(ANGL)=22.396 | | E(DIHE)=5.040 E(IMPR)=4.437 E(VDW )=63.535 E(ELEC)=126.537 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=2.357 | | 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 829542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21399.651 E(kin)=452.155 temperature=25.341 | | Etotal =-21851.806 grad(E)=7.628 E(BOND)=831.312 E(ANGL)=332.357 | | E(DIHE)=2815.123 E(IMPR)=72.771 E(VDW )=1947.746 E(ELEC)=-27918.225 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=62.217 | | 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)=-21403.974 E(kin)=446.041 temperature=24.998 | | Etotal =-21850.015 grad(E)=7.727 E(BOND)=819.962 E(ANGL)=338.289 | | E(DIHE)=2814.109 E(IMPR)=74.922 E(VDW )=1979.871 E(ELEC)=-27941.264 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=59.742 | | 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)=2.322 E(kin)=6.722 temperature=0.377 | | Etotal =6.901 grad(E)=0.149 E(BOND)=12.741 E(ANGL)=5.227 | | E(DIHE)=1.164 E(IMPR)=1.582 E(VDW )=15.157 E(ELEC)=18.399 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.508 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21321.422 E(kin)=467.993 temperature=26.228 | | Etotal =-21789.415 grad(E)=8.057 E(BOND)=826.301 E(ANGL)=348.625 | | E(DIHE)=2817.458 E(IMPR)=76.851 E(VDW )=1938.624 E(ELEC)=-27862.126 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=60.078 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.868 E(kin)=34.679 temperature=1.944 | | Etotal =104.881 grad(E)=0.622 E(BOND)=20.638 E(ANGL)=19.923 | | E(DIHE)=4.795 E(IMPR)=3.977 E(VDW )=60.153 E(ELEC)=117.977 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=2.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21371.387 E(kin)=436.066 temperature=24.439 | | Etotal =-21807.454 grad(E)=8.015 E(BOND)=836.787 E(ANGL)=351.129 | | E(DIHE)=2816.728 E(IMPR)=80.069 E(VDW )=1886.846 E(ELEC)=-27846.436 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21386.774 E(kin)=442.442 temperature=24.796 | | Etotal =-21829.216 grad(E)=7.805 E(BOND)=817.371 E(ANGL)=343.611 | | E(DIHE)=2815.926 E(IMPR)=77.323 E(VDW )=1907.130 E(ELEC)=-27855.608 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=60.219 | | 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)=9.619 E(kin)=5.109 temperature=0.286 | | Etotal =11.112 grad(E)=0.105 E(BOND)=13.312 E(ANGL)=5.596 | | E(DIHE)=1.605 E(IMPR)=1.343 E(VDW )=19.578 E(ELEC)=27.296 | | E(HARM)=0.000 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=0.910 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21337.760 E(kin)=461.605 temperature=25.870 | | Etotal =-21799.365 grad(E)=7.994 E(BOND)=824.068 E(ANGL)=347.372 | | E(DIHE)=2817.075 E(IMPR)=76.969 E(VDW )=1930.751 E(ELEC)=-27860.497 | | E(HARM)=0.000 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=60.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.115 E(kin)=32.108 temperature=1.799 | | Etotal =92.617 grad(E)=0.553 E(BOND)=19.460 E(ANGL)=17.613 | | E(DIHE)=4.281 E(IMPR)=3.515 E(VDW )=54.732 E(ELEC)=103.117 | | E(HARM)=0.000 E(CDIH)=0.633 E(NCS )=0.000 E(NOE )=1.897 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.81796 -37.92837 12.30739 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17958 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21807.454 grad(E)=8.015 E(BOND)=836.787 E(ANGL)=351.129 | | E(DIHE)=2816.728 E(IMPR)=80.069 E(VDW )=1886.846 E(ELEC)=-27846.436 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=61.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21815.353 grad(E)=7.785 E(BOND)=832.938 E(ANGL)=347.816 | | E(DIHE)=2816.662 E(IMPR)=79.428 E(VDW )=1886.746 E(ELEC)=-27846.335 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=61.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.075 grad(E)=5.830 E(BOND)=802.475 E(ANGL)=322.953 | | E(DIHE)=2816.115 E(IMPR)=74.722 E(VDW )=1885.931 E(ELEC)=-27845.424 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=61.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.797 grad(E)=4.095 E(BOND)=757.384 E(ANGL)=300.568 | | E(DIHE)=2815.045 E(IMPR)=71.670 E(VDW )=1884.408 E(ELEC)=-27842.914 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=61.201 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21977.095 grad(E)=5.453 E(BOND)=730.488 E(ANGL)=291.891 | | E(DIHE)=2814.266 E(IMPR)=78.145 E(VDW )=1882.207 E(ELEC)=-27840.528 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=61.050 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21977.963 grad(E)=4.638 E(BOND)=733.139 E(ANGL)=292.799 | | E(DIHE)=2814.362 E(IMPR)=73.604 E(VDW )=1882.496 E(ELEC)=-27840.869 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=61.069 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22009.642 grad(E)=2.638 E(BOND)=718.725 E(ANGL)=285.297 | | E(DIHE)=2813.876 E(IMPR)=65.376 E(VDW )=1879.917 E(ELEC)=-27838.987 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=60.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-22009.651 grad(E)=2.680 E(BOND)=718.678 E(ANGL)=285.256 | | E(DIHE)=2813.870 E(IMPR)=65.474 E(VDW )=1879.879 E(ELEC)=-27838.956 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=60.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-22022.910 grad(E)=1.993 E(BOND)=714.003 E(ANGL)=282.612 | | E(DIHE)=2813.716 E(IMPR)=61.866 E(VDW )=1878.146 E(ELEC)=-27839.455 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=60.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-22023.821 grad(E)=2.509 E(BOND)=713.051 E(ANGL)=282.169 | | E(DIHE)=2813.702 E(IMPR)=63.049 E(VDW )=1877.581 E(ELEC)=-27839.626 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=60.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22037.198 grad(E)=2.806 E(BOND)=707.828 E(ANGL)=278.828 | | E(DIHE)=2813.367 E(IMPR)=63.398 E(VDW )=1875.142 E(ELEC)=-27841.937 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=60.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-22037.276 grad(E)=3.031 E(BOND)=707.610 E(ANGL)=278.679 | | E(DIHE)=2813.343 E(IMPR)=64.091 E(VDW )=1874.951 E(ELEC)=-27842.127 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=60.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-22054.135 grad(E)=1.803 E(BOND)=704.780 E(ANGL)=275.649 | | E(DIHE)=2813.113 E(IMPR)=60.445 E(VDW )=1872.374 E(ELEC)=-27846.211 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=60.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22055.290 grad(E)=2.185 E(BOND)=705.036 E(ANGL)=275.380 | | E(DIHE)=2813.074 E(IMPR)=61.625 E(VDW )=1871.592 E(ELEC)=-27847.585 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=60.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-22068.862 grad(E)=1.581 E(BOND)=703.188 E(ANGL)=272.157 | | E(DIHE)=2813.257 E(IMPR)=60.453 E(VDW )=1870.012 E(ELEC)=-27853.247 | | E(HARM)=0.000 E(CDIH)=4.928 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-22072.323 grad(E)=2.251 E(BOND)=704.653 E(ANGL)=271.264 | | E(DIHE)=2813.471 E(IMPR)=62.002 E(VDW )=1868.923 E(ELEC)=-27857.864 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=60.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-22092.019 grad(E)=2.262 E(BOND)=707.121 E(ANGL)=267.484 | | E(DIHE)=2812.816 E(IMPR)=62.218 E(VDW )=1866.939 E(ELEC)=-27874.161 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=60.346 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-22092.510 grad(E)=2.647 E(BOND)=708.459 E(ANGL)=267.495 | | E(DIHE)=2812.713 E(IMPR)=63.580 E(VDW )=1866.696 E(ELEC)=-27877.157 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=60.350 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-22099.777 grad(E)=4.767 E(BOND)=715.381 E(ANGL)=268.670 | | E(DIHE)=2812.350 E(IMPR)=72.378 E(VDW )=1865.261 E(ELEC)=-27899.145 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-22104.820 grad(E)=2.717 E(BOND)=711.250 E(ANGL)=267.322 | | E(DIHE)=2812.459 E(IMPR)=63.690 E(VDW )=1865.607 E(ELEC)=-27890.591 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=60.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22117.906 grad(E)=2.023 E(BOND)=715.031 E(ANGL)=267.472 | | E(DIHE)=2812.465 E(IMPR)=61.769 E(VDW )=1864.701 E(ELEC)=-27904.275 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=60.436 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22117.958 grad(E)=2.152 E(BOND)=715.520 E(ANGL)=267.588 | | E(DIHE)=2812.469 E(IMPR)=62.080 E(VDW )=1864.668 E(ELEC)=-27905.194 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22126.083 grad(E)=1.952 E(BOND)=717.264 E(ANGL)=266.207 | | E(DIHE)=2812.489 E(IMPR)=61.353 E(VDW )=1864.564 E(ELEC)=-27912.964 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=60.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-22126.084 grad(E)=1.925 E(BOND)=717.215 E(ANGL)=266.211 | | E(DIHE)=2812.488 E(IMPR)=61.296 E(VDW )=1864.563 E(ELEC)=-27912.860 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=60.388 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-22132.497 grad(E)=1.765 E(BOND)=717.750 E(ANGL)=264.893 | | E(DIHE)=2812.425 E(IMPR)=60.240 E(VDW )=1864.818 E(ELEC)=-27917.806 | | E(HARM)=0.000 E(CDIH)=4.921 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-22132.498 grad(E)=1.739 E(BOND)=717.722 E(ANGL)=264.901 | | E(DIHE)=2812.425 E(IMPR)=60.196 E(VDW )=1864.812 E(ELEC)=-27917.734 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=60.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22139.601 grad(E)=1.512 E(BOND)=716.707 E(ANGL)=264.139 | | E(DIHE)=2812.155 E(IMPR)=59.250 E(VDW )=1865.050 E(ELEC)=-27921.817 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=60.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-22140.645 grad(E)=2.146 E(BOND)=716.790 E(ANGL)=264.137 | | E(DIHE)=2812.022 E(IMPR)=60.430 E(VDW )=1865.265 E(ELEC)=-27924.087 | | E(HARM)=0.000 E(CDIH)=4.756 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-22149.022 grad(E)=1.758 E(BOND)=716.017 E(ANGL)=264.461 | | E(DIHE)=2811.886 E(IMPR)=59.627 E(VDW )=1866.002 E(ELEC)=-27931.153 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=59.791 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-22149.028 grad(E)=1.808 E(BOND)=716.042 E(ANGL)=264.503 | | E(DIHE)=2811.884 E(IMPR)=59.748 E(VDW )=1866.030 E(ELEC)=-27931.355 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=59.784 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22157.157 grad(E)=1.121 E(BOND)=714.012 E(ANGL)=264.082 | | E(DIHE)=2811.883 E(IMPR)=58.353 E(VDW )=1866.922 E(ELEC)=-27936.258 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=59.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-22158.424 grad(E)=1.428 E(BOND)=714.058 E(ANGL)=264.468 | | E(DIHE)=2811.918 E(IMPR)=58.928 E(VDW )=1867.570 E(ELEC)=-27939.094 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=59.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22164.793 grad(E)=1.317 E(BOND)=711.434 E(ANGL)=263.797 | | E(DIHE)=2811.765 E(IMPR)=57.805 E(VDW )=1868.944 E(ELEC)=-27942.464 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=59.156 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.840 grad(E)=1.435 E(BOND)=711.369 E(ANGL)=263.843 | | E(DIHE)=2811.759 E(IMPR)=57.916 E(VDW )=1869.088 E(ELEC)=-27942.780 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=59.134 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-22168.124 grad(E)=2.888 E(BOND)=709.354 E(ANGL)=263.323 | | E(DIHE)=2811.525 E(IMPR)=60.986 E(VDW )=1871.002 E(ELEC)=-27947.779 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=58.936 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-22169.150 grad(E)=1.884 E(BOND)=709.691 E(ANGL)=263.276 | | E(DIHE)=2811.590 E(IMPR)=58.491 E(VDW )=1870.334 E(ELEC)=-27946.147 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=58.997 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.042 grad(E)=1.176 E(BOND)=709.212 E(ANGL)=262.827 | | E(DIHE)=2811.437 E(IMPR)=57.356 E(VDW )=1871.768 E(ELEC)=-27950.805 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=58.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-22175.962 grad(E)=1.501 E(BOND)=709.624 E(ANGL)=263.035 | | E(DIHE)=2811.375 E(IMPR)=57.869 E(VDW )=1872.682 E(ELEC)=-27953.494 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=58.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-22181.627 grad(E)=1.174 E(BOND)=710.591 E(ANGL)=262.199 | | E(DIHE)=2811.187 E(IMPR)=57.675 E(VDW )=1874.505 E(ELEC)=-27960.735 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=58.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-22182.223 grad(E)=1.559 E(BOND)=711.534 E(ANGL)=262.151 | | E(DIHE)=2811.146 E(IMPR)=58.531 E(VDW )=1875.381 E(ELEC)=-27963.952 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=58.467 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-22186.075 grad(E)=2.335 E(BOND)=714.530 E(ANGL)=261.732 | | E(DIHE)=2811.057 E(IMPR)=60.181 E(VDW )=1878.407 E(ELEC)=-27974.943 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=58.176 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-22186.744 grad(E)=1.630 E(BOND)=713.368 E(ANGL)=261.647 | | E(DIHE)=2811.075 E(IMPR)=58.587 E(VDW )=1877.523 E(ELEC)=-27971.899 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=58.254 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-22191.812 grad(E)=1.171 E(BOND)=714.958 E(ANGL)=261.321 | | E(DIHE)=2811.036 E(IMPR)=57.827 E(VDW )=1879.750 E(ELEC)=-27979.249 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=58.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-22191.887 grad(E)=1.313 E(BOND)=715.329 E(ANGL)=261.362 | | E(DIHE)=2811.041 E(IMPR)=58.065 E(VDW )=1880.074 E(ELEC)=-27980.254 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=58.107 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-22196.577 grad(E)=0.915 E(BOND)=715.539 E(ANGL)=260.404 | | E(DIHE)=2810.859 E(IMPR)=57.335 E(VDW )=1881.824 E(ELEC)=-27984.789 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=58.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-22197.506 grad(E)=1.251 E(BOND)=716.495 E(ANGL)=260.222 | | E(DIHE)=2810.766 E(IMPR)=57.659 E(VDW )=1883.101 E(ELEC)=-27987.875 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=58.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-22200.140 grad(E)=2.053 E(BOND)=718.032 E(ANGL)=259.321 | | E(DIHE)=2810.559 E(IMPR)=58.550 E(VDW )=1886.355 E(ELEC)=-27995.682 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=58.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-22200.945 grad(E)=1.323 E(BOND)=717.183 E(ANGL)=259.394 | | E(DIHE)=2810.619 E(IMPR)=57.250 E(VDW )=1885.257 E(ELEC)=-27993.145 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=58.077 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-22204.343 grad(E)=1.269 E(BOND)=717.922 E(ANGL)=259.161 | | E(DIHE)=2810.494 E(IMPR)=56.825 E(VDW )=1887.434 E(ELEC)=-27999.070 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=58.121 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-22204.343 grad(E)=1.254 E(BOND)=717.904 E(ANGL)=259.157 | | E(DIHE)=2810.496 E(IMPR)=56.807 E(VDW )=1887.408 E(ELEC)=-27998.999 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=58.121 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-22207.493 grad(E)=1.375 E(BOND)=717.513 E(ANGL)=259.119 | | E(DIHE)=2810.316 E(IMPR)=57.355 E(VDW )=1889.282 E(ELEC)=-28003.720 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=58.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-22207.496 grad(E)=1.419 E(BOND)=717.518 E(ANGL)=259.131 | | E(DIHE)=2810.311 E(IMPR)=57.436 E(VDW )=1889.344 E(ELEC)=-28003.872 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=58.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-22211.159 grad(E)=0.988 E(BOND)=716.415 E(ANGL)=258.817 | | E(DIHE)=2810.133 E(IMPR)=57.267 E(VDW )=1891.242 E(ELEC)=-28007.476 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=58.282 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-22211.259 grad(E)=1.147 E(BOND)=716.350 E(ANGL)=258.861 | | E(DIHE)=2810.104 E(IMPR)=57.555 E(VDW )=1891.628 E(ELEC)=-28008.174 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=58.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-22214.562 grad(E)=0.767 E(BOND)=714.592 E(ANGL)=257.672 | | E(DIHE)=2810.106 E(IMPR)=57.084 E(VDW )=1893.165 E(ELEC)=-28009.884 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=58.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-22214.996 grad(E)=1.001 E(BOND)=714.083 E(ANGL)=257.325 | | E(DIHE)=2810.120 E(IMPR)=57.343 E(VDW )=1893.999 E(ELEC)=-28010.764 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=58.307 | | 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= 0.0003 ----------------------- | Etotal =-22217.104 grad(E)=1.438 E(BOND)=712.932 E(ANGL)=256.932 | | E(DIHE)=2810.279 E(IMPR)=57.616 E(VDW )=1896.059 E(ELEC)=-28013.905 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=58.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-22217.254 grad(E)=1.125 E(BOND)=713.033 E(ANGL)=256.930 | | E(DIHE)=2810.242 E(IMPR)=57.219 E(VDW )=1895.626 E(ELEC)=-28013.263 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=58.321 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-22219.296 grad(E)=1.036 E(BOND)=712.969 E(ANGL)=257.084 | | E(DIHE)=2810.476 E(IMPR)=57.048 E(VDW )=1897.364 E(ELEC)=-28016.992 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=58.353 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-22219.315 grad(E)=0.940 E(BOND)=712.934 E(ANGL)=257.043 | | E(DIHE)=2810.454 E(IMPR)=56.943 E(VDW )=1897.209 E(ELEC)=-28016.666 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=58.350 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-22221.531 grad(E)=0.682 E(BOND)=713.114 E(ANGL)=257.040 | | E(DIHE)=2810.475 E(IMPR)=56.684 E(VDW )=1898.319 E(ELEC)=-28019.829 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=58.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-22222.454 grad(E)=0.988 E(BOND)=713.873 E(ANGL)=257.412 | | E(DIHE)=2810.519 E(IMPR)=57.035 E(VDW )=1899.686 E(ELEC)=-28023.564 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=58.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-22225.086 grad(E)=1.409 E(BOND)=714.714 E(ANGL)=256.341 | | E(DIHE)=2810.293 E(IMPR)=57.795 E(VDW )=1902.409 E(ELEC)=-28029.647 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=58.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-22225.157 grad(E)=1.206 E(BOND)=714.492 E(ANGL)=256.415 | | E(DIHE)=2810.319 E(IMPR)=57.465 E(VDW )=1902.019 E(ELEC)=-28028.805 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=58.430 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-22226.621 grad(E)=1.514 E(BOND)=715.587 E(ANGL)=255.680 | | E(DIHE)=2810.247 E(IMPR)=58.045 E(VDW )=1904.616 E(ELEC)=-28033.986 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=58.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-22227.010 grad(E)=0.967 E(BOND)=715.102 E(ANGL)=255.814 | | E(DIHE)=2810.265 E(IMPR)=57.284 E(VDW )=1903.782 E(ELEC)=-28032.360 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=58.490 | | 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= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-22228.817 grad(E)=0.647 E(BOND)=715.389 E(ANGL)=255.545 | | E(DIHE)=2810.301 E(IMPR)=56.901 E(VDW )=1905.007 E(ELEC)=-28034.942 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=58.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0002 ----------------------- | Etotal =-22229.475 grad(E)=0.849 E(BOND)=716.107 E(ANGL)=255.501 | | E(DIHE)=2810.358 E(IMPR)=56.997 E(VDW )=1906.356 E(ELEC)=-28037.699 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=58.623 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-22231.765 grad(E)=0.789 E(BOND)=717.262 E(ANGL)=255.322 | | E(DIHE)=2810.145 E(IMPR)=56.556 E(VDW )=1908.642 E(ELEC)=-28042.746 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=58.696 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-22231.864 grad(E)=0.968 E(BOND)=717.707 E(ANGL)=255.372 | | E(DIHE)=2810.097 E(IMPR)=56.651 E(VDW )=1909.245 E(ELEC)=-28044.039 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=58.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-22233.234 grad(E)=1.450 E(BOND)=719.118 E(ANGL)=255.452 | | E(DIHE)=2809.934 E(IMPR)=56.844 E(VDW )=1912.179 E(ELEC)=-28050.143 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=58.822 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-22233.539 grad(E)=0.975 E(BOND)=718.573 E(ANGL)=255.348 | | E(DIHE)=2809.980 E(IMPR)=56.307 E(VDW )=1911.285 E(ELEC)=-28048.321 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=58.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-22235.540 grad(E)=0.725 E(BOND)=718.671 E(ANGL)=255.117 | | E(DIHE)=2809.881 E(IMPR)=55.946 E(VDW )=1913.334 E(ELEC)=-28051.820 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=58.866 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-22235.619 grad(E)=0.869 E(BOND)=718.802 E(ANGL)=255.134 | | E(DIHE)=2809.861 E(IMPR)=56.056 E(VDW )=1913.842 E(ELEC)=-28052.663 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=58.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-22237.516 grad(E)=0.819 E(BOND)=718.002 E(ANGL)=254.557 | | E(DIHE)=2809.707 E(IMPR)=56.182 E(VDW )=1916.021 E(ELEC)=-28055.197 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=58.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-22237.559 grad(E)=0.950 E(BOND)=717.932 E(ANGL)=254.501 | | E(DIHE)=2809.683 E(IMPR)=56.360 E(VDW )=1916.409 E(ELEC)=-28055.637 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=58.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-22239.238 grad(E)=0.998 E(BOND)=717.286 E(ANGL)=254.111 | | E(DIHE)=2809.454 E(IMPR)=56.772 E(VDW )=1919.097 E(ELEC)=-28059.109 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=58.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-22239.268 grad(E)=0.872 E(BOND)=717.313 E(ANGL)=254.126 | | E(DIHE)=2809.480 E(IMPR)=56.586 E(VDW )=1918.773 E(ELEC)=-28058.699 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=58.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-22240.891 grad(E)=0.808 E(BOND)=717.129 E(ANGL)=254.239 | | E(DIHE)=2809.378 E(IMPR)=56.531 E(VDW )=1920.780 E(ELEC)=-28062.120 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=58.744 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-22240.917 grad(E)=0.915 E(BOND)=717.153 E(ANGL)=254.289 | | E(DIHE)=2809.366 E(IMPR)=56.635 E(VDW )=1921.074 E(ELEC)=-28062.610 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=58.731 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-22241.992 grad(E)=1.091 E(BOND)=717.372 E(ANGL)=254.922 | | E(DIHE)=2809.418 E(IMPR)=56.700 E(VDW )=1923.475 E(ELEC)=-28066.929 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=58.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-22242.140 grad(E)=0.774 E(BOND)=717.243 E(ANGL)=254.709 | | E(DIHE)=2809.402 E(IMPR)=56.398 E(VDW )=1922.847 E(ELEC)=-28065.816 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=58.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-22243.443 grad(E)=0.523 E(BOND)=717.082 E(ANGL)=254.798 | | E(DIHE)=2809.450 E(IMPR)=56.173 E(VDW )=1924.185 E(ELEC)=-28068.011 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=58.549 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-22243.857 grad(E)=0.706 E(BOND)=717.208 E(ANGL)=255.056 | | E(DIHE)=2809.507 E(IMPR)=56.284 E(VDW )=1925.499 E(ELEC)=-28070.125 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=58.467 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-22245.700 grad(E)=0.581 E(BOND)=716.875 E(ANGL)=254.551 | | E(DIHE)=2809.479 E(IMPR)=56.035 E(VDW )=1928.087 E(ELEC)=-28073.409 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=58.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-22245.869 grad(E)=0.766 E(BOND)=716.943 E(ANGL)=254.481 | | E(DIHE)=2809.478 E(IMPR)=56.115 E(VDW )=1929.164 E(ELEC)=-28074.745 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=58.200 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-22247.212 grad(E)=1.251 E(BOND)=717.899 E(ANGL)=254.820 | | E(DIHE)=2809.768 E(IMPR)=56.365 E(VDW )=1933.019 E(ELEC)=-28081.624 | | E(HARM)=0.000 E(CDIH)=4.425 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-22247.379 grad(E)=0.919 E(BOND)=717.544 E(ANGL)=254.657 | | E(DIHE)=2809.689 E(IMPR)=56.032 E(VDW )=1932.043 E(ELEC)=-28079.910 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=58.135 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-22248.409 grad(E)=1.006 E(BOND)=718.805 E(ANGL)=255.037 | | E(DIHE)=2809.805 E(IMPR)=56.255 E(VDW )=1935.048 E(ELEC)=-28085.835 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=58.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-22248.525 grad(E)=0.730 E(BOND)=718.438 E(ANGL)=254.900 | | E(DIHE)=2809.775 E(IMPR)=55.963 E(VDW )=1934.316 E(ELEC)=-28084.407 | | E(HARM)=0.000 E(CDIH)=4.375 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-22249.622 grad(E)=0.517 E(BOND)=718.885 E(ANGL)=254.822 | | E(DIHE)=2809.664 E(IMPR)=55.944 E(VDW )=1935.867 E(ELEC)=-28087.262 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=58.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-22250.020 grad(E)=0.730 E(BOND)=719.607 E(ANGL)=254.884 | | E(DIHE)=2809.557 E(IMPR)=56.248 E(VDW )=1937.543 E(ELEC)=-28090.303 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=58.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-22250.814 grad(E)=1.249 E(BOND)=720.172 E(ANGL)=254.549 | | E(DIHE)=2809.562 E(IMPR)=56.565 E(VDW )=1940.827 E(ELEC)=-28094.955 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=58.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-22251.037 grad(E)=0.818 E(BOND)=719.908 E(ANGL)=254.601 | | E(DIHE)=2809.557 E(IMPR)=56.146 E(VDW )=1939.771 E(ELEC)=-28093.474 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=58.033 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-22252.273 grad(E)=0.568 E(BOND)=719.912 E(ANGL)=254.204 | | E(DIHE)=2809.637 E(IMPR)=55.696 E(VDW )=1942.012 E(ELEC)=-28096.167 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=58.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-22252.333 grad(E)=0.688 E(BOND)=719.985 E(ANGL)=254.142 | | E(DIHE)=2809.662 E(IMPR)=55.717 E(VDW )=1942.635 E(ELEC)=-28096.905 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=58.036 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-22253.640 grad(E)=0.502 E(BOND)=719.881 E(ANGL)=253.878 | | E(DIHE)=2809.626 E(IMPR)=55.453 E(VDW )=1944.629 E(ELEC)=-28099.496 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=58.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-22253.933 grad(E)=0.711 E(BOND)=720.021 E(ANGL)=253.818 | | E(DIHE)=2809.610 E(IMPR)=55.531 E(VDW )=1946.141 E(ELEC)=-28101.426 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=58.121 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-22255.158 grad(E)=0.969 E(BOND)=720.106 E(ANGL)=253.770 | | E(DIHE)=2809.461 E(IMPR)=55.801 E(VDW )=1949.737 E(ELEC)=-28106.594 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=58.139 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-22255.229 grad(E)=0.773 E(BOND)=720.018 E(ANGL)=253.727 | | E(DIHE)=2809.487 E(IMPR)=55.590 E(VDW )=1949.047 E(ELEC)=-28105.616 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=58.134 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-22256.230 grad(E)=0.887 E(BOND)=719.813 E(ANGL)=253.711 | | E(DIHE)=2809.414 E(IMPR)=55.580 E(VDW )=1951.975 E(ELEC)=-28109.399 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=58.139 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-22256.284 grad(E)=0.709 E(BOND)=719.801 E(ANGL)=253.686 | | E(DIHE)=2809.426 E(IMPR)=55.431 E(VDW )=1951.427 E(ELEC)=-28108.700 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=58.138 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-22257.273 grad(E)=0.668 E(BOND)=719.283 E(ANGL)=253.456 | | E(DIHE)=2809.371 E(IMPR)=55.418 E(VDW )=1953.351 E(ELEC)=-28110.754 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=58.174 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-22257.286 grad(E)=0.749 E(BOND)=719.243 E(ANGL)=253.442 | | E(DIHE)=2809.364 E(IMPR)=55.481 E(VDW )=1953.604 E(ELEC)=-28111.021 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=58.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-22258.213 grad(E)=0.687 E(BOND)=718.714 E(ANGL)=253.124 | | E(DIHE)=2809.290 E(IMPR)=55.537 E(VDW )=1955.665 E(ELEC)=-28113.102 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=58.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-22258.218 grad(E)=0.636 E(BOND)=718.738 E(ANGL)=253.137 | | E(DIHE)=2809.295 E(IMPR)=55.489 E(VDW )=1955.519 E(ELEC)=-28112.956 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=58.243 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-22259.222 grad(E)=0.448 E(BOND)=718.471 E(ANGL)=252.874 | | E(DIHE)=2809.209 E(IMPR)=55.350 E(VDW )=1956.813 E(ELEC)=-28114.543 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=58.289 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-22259.548 grad(E)=0.632 E(BOND)=718.446 E(ANGL)=252.757 | | E(DIHE)=2809.131 E(IMPR)=55.438 E(VDW )=1958.097 E(ELEC)=-28116.091 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=58.335 | | 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= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-22260.396 grad(E)=1.070 E(BOND)=718.799 E(ANGL)=253.211 | | E(DIHE)=2808.919 E(IMPR)=55.802 E(VDW )=1960.408 E(ELEC)=-28120.368 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=58.398 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-22260.517 grad(E)=0.773 E(BOND)=718.636 E(ANGL)=253.046 | | E(DIHE)=2808.971 E(IMPR)=55.499 E(VDW )=1959.799 E(ELEC)=-28119.256 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=58.381 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-22261.515 grad(E)=0.605 E(BOND)=719.056 E(ANGL)=253.556 | | E(DIHE)=2808.909 E(IMPR)=55.268 E(VDW )=1961.441 E(ELEC)=-28122.585 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=58.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-22261.516 grad(E)=0.623 E(BOND)=719.076 E(ANGL)=253.576 | | E(DIHE)=2808.908 E(IMPR)=55.278 E(VDW )=1961.491 E(ELEC)=-28122.686 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=58.415 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.471 grad(E)=0.446 E(BOND)=719.103 E(ANGL)=253.444 | | E(DIHE)=2808.889 E(IMPR)=55.209 E(VDW )=1962.592 E(ELEC)=-28124.497 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=58.424 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-22262.744 grad(E)=0.633 E(BOND)=719.299 E(ANGL)=253.439 | | E(DIHE)=2808.885 E(IMPR)=55.403 E(VDW )=1963.589 E(ELEC)=-28126.108 | | E(HARM)=0.000 E(CDIH)=4.317 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-22263.436 grad(E)=1.096 E(BOND)=719.510 E(ANGL)=252.698 | | E(DIHE)=2808.897 E(IMPR)=55.995 E(VDW )=1965.748 E(ELEC)=-28129.060 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=58.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-22263.599 grad(E)=0.738 E(BOND)=719.371 E(ANGL)=252.870 | | E(DIHE)=2808.889 E(IMPR)=55.589 E(VDW )=1965.085 E(ELEC)=-28128.166 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=58.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-22264.419 grad(E)=0.637 E(BOND)=719.698 E(ANGL)=252.510 | | E(DIHE)=2808.930 E(IMPR)=55.513 E(VDW )=1966.607 E(ELEC)=-28130.457 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=58.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-22264.421 grad(E)=0.611 E(BOND)=719.679 E(ANGL)=252.520 | | E(DIHE)=2808.928 E(IMPR)=55.494 E(VDW )=1966.547 E(ELEC)=-28130.368 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=58.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.281 grad(E)=0.417 E(BOND)=720.011 E(ANGL)=252.586 | | E(DIHE)=2808.927 E(IMPR)=55.251 E(VDW )=1967.486 E(ELEC)=-28132.259 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=58.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-22265.609 grad(E)=0.561 E(BOND)=720.604 E(ANGL)=252.795 | | E(DIHE)=2808.939 E(IMPR)=55.190 E(VDW )=1968.542 E(ELEC)=-28134.344 | | E(HARM)=0.000 E(CDIH)=4.207 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-22266.754 grad(E)=0.553 E(BOND)=720.966 E(ANGL)=252.600 | | E(DIHE)=2809.017 E(IMPR)=55.231 E(VDW )=1970.159 E(ELEC)=-28137.321 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=58.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-22266.779 grad(E)=0.640 E(BOND)=721.084 E(ANGL)=252.604 | | E(DIHE)=2809.033 E(IMPR)=55.301 E(VDW )=1970.439 E(ELEC)=-28137.826 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=58.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-22267.276 grad(E)=1.106 E(BOND)=720.734 E(ANGL)=252.234 | | E(DIHE)=2809.055 E(IMPR)=55.749 E(VDW )=1972.250 E(ELEC)=-28139.873 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=58.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-22267.522 grad(E)=0.662 E(BOND)=720.791 E(ANGL)=252.323 | | E(DIHE)=2809.045 E(IMPR)=55.290 E(VDW )=1971.580 E(ELEC)=-28139.128 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=58.334 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-22268.410 grad(E)=0.462 E(BOND)=720.078 E(ANGL)=252.019 | | E(DIHE)=2808.964 E(IMPR)=55.241 E(VDW )=1972.651 E(ELEC)=-28139.912 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=58.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-22268.446 grad(E)=0.552 E(BOND)=719.957 E(ANGL)=251.976 | | E(DIHE)=2808.947 E(IMPR)=55.317 E(VDW )=1972.917 E(ELEC)=-28140.101 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=58.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.192 grad(E)=0.533 E(BOND)=719.512 E(ANGL)=251.998 | | E(DIHE)=2808.939 E(IMPR)=55.335 E(VDW )=1973.800 E(ELEC)=-28141.215 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=58.235 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.212 grad(E)=0.627 E(BOND)=719.455 E(ANGL)=252.020 | | E(DIHE)=2808.939 E(IMPR)=55.411 E(VDW )=1973.973 E(ELEC)=-28141.430 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=58.230 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-22269.978 grad(E)=0.583 E(BOND)=719.380 E(ANGL)=252.202 | | E(DIHE)=2808.971 E(IMPR)=55.338 E(VDW )=1975.067 E(ELEC)=-28143.277 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=58.223 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-22269.978 grad(E)=0.582 E(BOND)=719.380 E(ANGL)=252.202 | | E(DIHE)=2808.971 E(IMPR)=55.337 E(VDW )=1975.065 E(ELEC)=-28143.273 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=58.223 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-22270.727 grad(E)=0.577 E(BOND)=719.491 E(ANGL)=252.182 | | E(DIHE)=2809.033 E(IMPR)=55.293 E(VDW )=1975.986 E(ELEC)=-28145.093 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=58.230 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-22270.741 grad(E)=0.662 E(BOND)=719.533 E(ANGL)=252.193 | | E(DIHE)=2809.045 E(IMPR)=55.346 E(VDW )=1976.133 E(ELEC)=-28145.379 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=58.232 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-22271.402 grad(E)=0.656 E(BOND)=719.779 E(ANGL)=252.019 | | E(DIHE)=2809.132 E(IMPR)=55.312 E(VDW )=1977.191 E(ELEC)=-28147.271 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=58.249 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-22271.414 grad(E)=0.573 E(BOND)=719.732 E(ANGL)=252.029 | | E(DIHE)=2809.121 E(IMPR)=55.257 E(VDW )=1977.064 E(ELEC)=-28147.047 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=58.247 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-22272.149 grad(E)=0.384 E(BOND)=719.725 E(ANGL)=251.670 | | E(DIHE)=2809.141 E(IMPR)=55.158 E(VDW )=1977.702 E(ELEC)=-28147.960 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=58.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-22272.342 grad(E)=0.517 E(BOND)=719.851 E(ANGL)=251.453 | | E(DIHE)=2809.164 E(IMPR)=55.252 E(VDW )=1978.246 E(ELEC)=-28148.718 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=58.270 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-22273.222 grad(E)=0.454 E(BOND)=720.162 E(ANGL)=251.049 | | E(DIHE)=2809.141 E(IMPR)=55.344 E(VDW )=1979.102 E(ELEC)=-28150.472 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=58.303 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-22273.247 grad(E)=0.535 E(BOND)=720.276 E(ANGL)=250.998 | | E(DIHE)=2809.138 E(IMPR)=55.422 E(VDW )=1979.278 E(ELEC)=-28150.823 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=58.310 | | 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= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-22273.482 grad(E)=1.134 E(BOND)=721.202 E(ANGL)=250.997 | | E(DIHE)=2809.180 E(IMPR)=56.059 E(VDW )=1980.373 E(ELEC)=-28153.830 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=58.388 | | 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= 140 ------ stepsize= -0.0002 ----------------------- | Etotal =-22273.767 grad(E)=0.610 E(BOND)=720.749 E(ANGL)=250.956 | | E(DIHE)=2809.161 E(IMPR)=55.515 E(VDW )=1979.902 E(ELEC)=-28152.553 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=58.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-22274.460 grad(E)=0.391 E(BOND)=721.219 E(ANGL)=251.014 | | E(DIHE)=2809.241 E(IMPR)=55.319 E(VDW )=1980.574 E(ELEC)=-28154.360 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=58.406 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-22274.547 grad(E)=0.502 E(BOND)=721.529 E(ANGL)=251.091 | | E(DIHE)=2809.282 E(IMPR)=55.344 E(VDW )=1980.914 E(ELEC)=-28155.259 | | E(HARM)=0.000 E(CDIH)=4.118 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.195 grad(E)=0.483 E(BOND)=721.529 E(ANGL)=250.924 | | E(DIHE)=2809.374 E(IMPR)=55.154 E(VDW )=1981.655 E(ELEC)=-28156.391 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=58.476 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-22275.232 grad(E)=0.611 E(BOND)=721.568 E(ANGL)=250.898 | | E(DIHE)=2809.402 E(IMPR)=55.183 E(VDW )=1981.884 E(ELEC)=-28156.735 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=58.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-22275.751 grad(E)=0.680 E(BOND)=721.326 E(ANGL)=250.629 | | E(DIHE)=2809.434 E(IMPR)=55.087 E(VDW )=1982.889 E(ELEC)=-28157.765 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=58.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-22275.784 grad(E)=0.533 E(BOND)=721.349 E(ANGL)=250.666 | | E(DIHE)=2809.427 E(IMPR)=55.017 E(VDW )=1982.690 E(ELEC)=-28157.565 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=58.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-22276.391 grad(E)=0.362 E(BOND)=720.987 E(ANGL)=250.517 | | E(DIHE)=2809.398 E(IMPR)=54.878 E(VDW )=1983.357 E(ELEC)=-28158.244 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=58.554 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-22276.542 grad(E)=0.492 E(BOND)=720.787 E(ANGL)=250.460 | | E(DIHE)=2809.378 E(IMPR)=54.930 E(VDW )=1983.904 E(ELEC)=-28158.788 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=58.575 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-22277.260 grad(E)=0.420 E(BOND)=720.582 E(ANGL)=250.593 | | E(DIHE)=2809.353 E(IMPR)=55.043 E(VDW )=1985.040 E(ELEC)=-28160.646 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=58.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.269 grad(E)=0.469 E(BOND)=720.581 E(ANGL)=250.625 | | E(DIHE)=2809.350 E(IMPR)=55.095 E(VDW )=1985.185 E(ELEC)=-28160.880 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=58.598 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-22277.882 grad(E)=0.569 E(BOND)=720.454 E(ANGL)=250.708 | | E(DIHE)=2809.394 E(IMPR)=55.319 E(VDW )=1986.385 E(ELEC)=-28162.805 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=58.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-22277.885 grad(E)=0.529 E(BOND)=720.451 E(ANGL)=250.694 | | E(DIHE)=2809.391 E(IMPR)=55.280 E(VDW )=1986.302 E(ELEC)=-28162.674 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=58.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-22278.430 grad(E)=0.522 E(BOND)=720.168 E(ANGL)=250.684 | | E(DIHE)=2809.493 E(IMPR)=55.305 E(VDW )=1987.327 E(ELEC)=-28164.010 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=58.445 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-22278.437 grad(E)=0.465 E(BOND)=720.184 E(ANGL)=250.676 | | E(DIHE)=2809.482 E(IMPR)=55.263 E(VDW )=1987.219 E(ELEC)=-28163.873 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=58.455 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.006 grad(E)=0.394 E(BOND)=719.752 E(ANGL)=250.588 | | E(DIHE)=2809.524 E(IMPR)=55.083 E(VDW )=1987.870 E(ELEC)=-28164.396 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=58.362 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-22279.077 grad(E)=0.544 E(BOND)=719.602 E(ANGL)=250.588 | | E(DIHE)=2809.547 E(IMPR)=55.085 E(VDW )=1988.200 E(ELEC)=-28164.655 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=58.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.368 grad(E)=0.807 E(BOND)=719.506 E(ANGL)=250.694 | | E(DIHE)=2809.614 E(IMPR)=55.091 E(VDW )=1989.152 E(ELEC)=-28165.856 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=58.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-22279.491 grad(E)=0.485 E(BOND)=719.507 E(ANGL)=250.635 | | E(DIHE)=2809.589 E(IMPR)=54.925 E(VDW )=1988.813 E(ELEC)=-28165.434 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=58.229 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-22279.986 grad(E)=0.337 E(BOND)=719.715 E(ANGL)=250.663 | | E(DIHE)=2809.589 E(IMPR)=54.887 E(VDW )=1989.294 E(ELEC)=-28166.508 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=58.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-22280.153 grad(E)=0.467 E(BOND)=720.038 E(ANGL)=250.768 | | E(DIHE)=2809.592 E(IMPR)=54.968 E(VDW )=1989.786 E(ELEC)=-28167.588 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=58.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-22280.460 grad(E)=0.826 E(BOND)=720.756 E(ANGL)=250.624 | | E(DIHE)=2809.549 E(IMPR)=55.390 E(VDW )=1990.602 E(ELEC)=-28169.627 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=57.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-22280.563 grad(E)=0.528 E(BOND)=720.484 E(ANGL)=250.650 | | E(DIHE)=2809.562 E(IMPR)=55.107 E(VDW )=1990.328 E(ELEC)=-28168.949 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=58.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.076 grad(E)=0.358 E(BOND)=720.871 E(ANGL)=250.450 | | E(DIHE)=2809.529 E(IMPR)=55.116 E(VDW )=1990.815 E(ELEC)=-28170.104 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=57.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-22281.112 grad(E)=0.446 E(BOND)=721.042 E(ANGL)=250.406 | | E(DIHE)=2809.518 E(IMPR)=55.189 E(VDW )=1990.985 E(ELEC)=-28170.498 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=57.937 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-22281.652 grad(E)=0.312 E(BOND)=721.165 E(ANGL)=250.284 | | E(DIHE)=2809.413 E(IMPR)=55.196 E(VDW )=1991.400 E(ELEC)=-28171.231 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=57.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-22281.745 grad(E)=0.422 E(BOND)=721.316 E(ANGL)=250.255 | | E(DIHE)=2809.353 E(IMPR)=55.303 E(VDW )=1991.662 E(ELEC)=-28171.682 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=57.884 | | 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= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-22282.338 grad(E)=0.468 E(BOND)=721.529 E(ANGL)=250.282 | | E(DIHE)=2809.308 E(IMPR)=55.123 E(VDW )=1992.273 E(ELEC)=-28172.867 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=57.858 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-22282.339 grad(E)=0.488 E(BOND)=721.547 E(ANGL)=250.288 | | E(DIHE)=2809.307 E(IMPR)=55.126 E(VDW )=1992.301 E(ELEC)=-28172.919 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=57.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-22282.469 grad(E)=0.921 E(BOND)=721.805 E(ANGL)=250.579 | | E(DIHE)=2809.334 E(IMPR)=55.236 E(VDW )=1992.904 E(ELEC)=-28174.425 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=57.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-22282.672 grad(E)=0.471 E(BOND)=721.656 E(ANGL)=250.427 | | E(DIHE)=2809.321 E(IMPR)=54.995 E(VDW )=1992.637 E(ELEC)=-28173.767 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=57.863 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-22283.131 grad(E)=0.321 E(BOND)=721.565 E(ANGL)=250.596 | | E(DIHE)=2809.357 E(IMPR)=54.858 E(VDW )=1992.910 E(ELEC)=-28174.535 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=57.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-22283.265 grad(E)=0.437 E(BOND)=721.577 E(ANGL)=250.810 | | E(DIHE)=2809.393 E(IMPR)=54.840 E(VDW )=1993.162 E(ELEC)=-28175.226 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=57.917 | | 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 831225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-22283.720 grad(E)=0.547 E(BOND)=721.069 E(ANGL)=250.886 | | E(DIHE)=2809.377 E(IMPR)=54.985 E(VDW )=1993.596 E(ELEC)=-28175.742 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=57.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-22283.725 grad(E)=0.492 E(BOND)=721.107 E(ANGL)=250.871 | | E(DIHE)=2809.378 E(IMPR)=54.943 E(VDW )=1993.553 E(ELEC)=-28175.693 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=57.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-22284.129 grad(E)=0.489 E(BOND)=720.635 E(ANGL)=250.649 | | E(DIHE)=2809.288 E(IMPR)=55.128 E(VDW )=1993.953 E(ELEC)=-28175.867 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=58.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-22284.135 grad(E)=0.433 E(BOND)=720.675 E(ANGL)=250.666 | | E(DIHE)=2809.298 E(IMPR)=55.078 E(VDW )=1993.909 E(ELEC)=-28175.848 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=58.003 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-22284.555 grad(E)=0.323 E(BOND)=720.505 E(ANGL)=250.355 | | E(DIHE)=2809.281 E(IMPR)=55.070 E(VDW )=1994.159 E(ELEC)=-28176.085 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=57.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-22284.604 grad(E)=0.430 E(BOND)=720.464 E(ANGL)=250.232 | | E(DIHE)=2809.274 E(IMPR)=55.142 E(VDW )=1994.283 E(ELEC)=-28176.197 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=57.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-22285.032 grad(E)=0.489 E(BOND)=720.664 E(ANGL)=250.207 | | E(DIHE)=2809.317 E(IMPR)=55.132 E(VDW )=1994.522 E(ELEC)=-28177.150 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=58.017 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.034 grad(E)=0.452 E(BOND)=720.642 E(ANGL)=250.204 | | E(DIHE)=2809.314 E(IMPR)=55.113 E(VDW )=1994.504 E(ELEC)=-28177.081 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=58.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.476 grad(E)=0.402 E(BOND)=720.948 E(ANGL)=250.428 | | E(DIHE)=2809.382 E(IMPR)=55.077 E(VDW )=1994.615 E(ELEC)=-28178.190 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=58.073 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.477 grad(E)=0.413 E(BOND)=720.960 E(ANGL)=250.436 | | E(DIHE)=2809.385 E(IMPR)=55.083 E(VDW )=1994.619 E(ELEC)=-28178.222 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=58.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-22285.876 grad(E)=0.453 E(BOND)=721.091 E(ANGL)=250.349 | | E(DIHE)=2809.393 E(IMPR)=55.052 E(VDW )=1994.737 E(ELEC)=-28178.796 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=58.126 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-22285.878 grad(E)=0.492 E(BOND)=721.111 E(ANGL)=250.346 | | E(DIHE)=2809.394 E(IMPR)=55.067 E(VDW )=1994.748 E(ELEC)=-28178.847 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=58.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-22286.218 grad(E)=0.471 E(BOND)=721.263 E(ANGL)=250.017 | | E(DIHE)=2809.436 E(IMPR)=55.041 E(VDW )=1994.878 E(ELEC)=-28179.241 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=58.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-22286.226 grad(E)=0.403 E(BOND)=721.233 E(ANGL)=250.054 | | E(DIHE)=2809.430 E(IMPR)=55.009 E(VDW )=1994.860 E(ELEC)=-28179.189 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=58.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-22286.588 grad(E)=0.280 E(BOND)=721.296 E(ANGL)=249.780 | | E(DIHE)=2809.518 E(IMPR)=54.960 E(VDW )=1994.914 E(ELEC)=-28179.468 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=58.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-22286.747 grad(E)=0.378 E(BOND)=721.477 E(ANGL)=249.506 | | E(DIHE)=2809.629 E(IMPR)=54.998 E(VDW )=1994.986 E(ELEC)=-28179.809 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=58.176 | | 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= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-22287.234 grad(E)=0.399 E(BOND)=721.810 E(ANGL)=249.706 | | E(DIHE)=2809.628 E(IMPR)=55.083 E(VDW )=1995.050 E(ELEC)=-28180.847 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=58.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-22287.236 grad(E)=0.424 E(BOND)=721.841 E(ANGL)=249.725 | | E(DIHE)=2809.628 E(IMPR)=55.099 E(VDW )=1995.054 E(ELEC)=-28180.912 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=58.200 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-22287.400 grad(E)=0.758 E(BOND)=721.990 E(ANGL)=249.976 | | E(DIHE)=2809.541 E(IMPR)=55.270 E(VDW )=1995.169 E(ELEC)=-28181.714 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=58.221 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-22287.530 grad(E)=0.423 E(BOND)=721.900 E(ANGL)=249.855 | | E(DIHE)=2809.575 E(IMPR)=55.065 E(VDW )=1995.121 E(ELEC)=-28181.395 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=58.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-22287.918 grad(E)=0.282 E(BOND)=721.698 E(ANGL)=249.827 | | E(DIHE)=2809.499 E(IMPR)=54.919 E(VDW )=1995.198 E(ELEC)=-28181.515 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=58.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-22287.966 grad(E)=0.364 E(BOND)=721.646 E(ANGL)=249.844 | | E(DIHE)=2809.463 E(IMPR)=54.902 E(VDW )=1995.238 E(ELEC)=-28181.573 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=58.223 | | 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= 0.0003 ----------------------- | Etotal =-22288.393 grad(E)=0.296 E(BOND)=721.224 E(ANGL)=249.659 | | E(DIHE)=2809.568 E(IMPR)=54.810 E(VDW )=1995.251 E(ELEC)=-28181.366 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=58.227 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-22288.442 grad(E)=0.401 E(BOND)=721.076 E(ANGL)=249.606 | | E(DIHE)=2809.621 E(IMPR)=54.822 E(VDW )=1995.260 E(ELEC)=-28181.267 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=58.229 | | 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= 0.0003 ----------------------- | Etotal =-22288.689 grad(E)=0.713 E(BOND)=720.812 E(ANGL)=249.607 | | E(DIHE)=2809.612 E(IMPR)=55.069 E(VDW )=1995.214 E(ELEC)=-28181.349 | | E(HARM)=0.000 E(CDIH)=4.160 E(NCS )=0.000 E(NOE )=58.185 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-22288.763 grad(E)=0.464 E(BOND)=720.869 E(ANGL)=249.588 | | E(DIHE)=2809.613 E(IMPR)=54.888 E(VDW )=1995.227 E(ELEC)=-28181.323 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=58.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-22289.115 grad(E)=0.351 E(BOND)=720.862 E(ANGL)=249.746 | | E(DIHE)=2809.554 E(IMPR)=54.872 E(VDW )=1995.162 E(ELEC)=-28181.640 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=58.153 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-22289.118 grad(E)=0.385 E(BOND)=720.869 E(ANGL)=249.767 | | E(DIHE)=2809.549 E(IMPR)=54.889 E(VDW )=1995.155 E(ELEC)=-28181.673 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=58.148 | | 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 | ------------------------------------------------------------------------------- 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 NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.5)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.5)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.4)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.4)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.028, #(violat.> 0.3)= 0 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.3)= 0 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.914 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.294 E(NOE)= 4.316 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.402 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.262 E(NOE)= 3.444 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.239 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.279 E(NOE)= 3.896 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 4 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.2)= 4 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.168 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.996 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.914 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.294 E(NOE)= 4.316 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.923 ========== spectrum 1 restraint 58 ========== set-i-atoms 18 VAL HN set-j-atoms 18 VAL HB R= 2.842 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.192 E(NOE)= 1.846 ========== spectrum 1 restraint 87 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.407 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.167 E(NOE)= 1.387 ========== spectrum 1 restraint 88 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.402 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.262 E(NOE)= 3.444 ========== spectrum 1 restraint 91 ========== 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)= 0.811 ========== spectrum 1 restraint 97 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.359 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.149 E(NOE)= 1.117 ========== spectrum 1 restraint 108 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.580 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.130 E(NOE)= 0.845 ========== spectrum 1 restraint 113 ========== set-i-atoms 53 CYS HB1 set-j-atoms 54 ARG HN R= 3.842 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 122 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 127 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.656 ========== spectrum 1 restraint 132 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.620 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 133 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB2 R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 152 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.172 E(NOE)= 1.479 ========== spectrum 1 restraint 159 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.454 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.154 E(NOE)= 1.186 ========== spectrum 1 restraint 190 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.239 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.279 E(NOE)= 3.896 ========== spectrum 1 restraint 193 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.522 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 197 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.191 E(NOE)= 1.821 ========== spectrum 1 restraint 204 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.269 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.129 E(NOE)= 0.827 ========== spectrum 1 restraint 207 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.340 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.170 E(NOE)= 1.449 ========== spectrum 1 restraint 214 ========== set-i-atoms 78 ASP HB2 set-j-atoms 79 GLU HN R= 3.745 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.105 E(NOE)= 0.546 ========== spectrum 1 restraint 257 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.706 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 261 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.173 ========== spectrum 1 restraint 297 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.691 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 673 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.500 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 677 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.821 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 691 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.755 ========== spectrum 1 restraint 749 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.634 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.154 E(NOE)= 1.189 ========== spectrum 1 restraint 783 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.891 ========== spectrum 1 restraint 794 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 811 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.204 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 1268 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HD1 74 LYS HD2 R= 3.993 NOE= 0.00 (- 0.00/+ 3.81) Delta= -0.183 E(NOE)= 1.674 NOEPRI: RMS diff. = 0.028, #(violat.> 0.1)= 34 of 1455 NOEs NOEPRI: RMS diff. class NIL = 0.028, #(viol.> 0.1)= 34 of 1455 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 34.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.282716E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.609 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.608765 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.399 1.458 -0.059 0.864 250.000 ( 17 C | 18 N ) 1.276 1.329 -0.053 0.689 250.000 ( 21 N | 21 CA ) 1.408 1.458 -0.050 0.631 250.000 ( 30 N | 30 CA ) 1.400 1.458 -0.058 0.837 250.000 ( 39 C | 40 N ) 1.276 1.329 -0.053 0.702 250.000 ( 77 N | 77 CA ) 1.405 1.458 -0.053 0.708 250.000 ( 76 C | 77 N ) 1.264 1.329 -0.065 1.072 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.952 250.000 ( 121 N | 121 CA ) 1.407 1.458 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190948E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 120.174 125.505 -5.332 0.433 50.000 ( 18 CA | 18 CB | 18 HB ) 102.873 108.278 -5.404 0.445 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.278 109.283 -6.006 0.549 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.724 109.283 -5.559 0.471 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.975 108.693 5.282 0.425 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.202 109.500 -6.298 0.604 50.000 ( 74 N | 74 CA | 74 HA ) 113.792 108.051 5.741 0.502 50.000 ( 75 N | 75 CA | 75 C ) 105.886 111.140 -5.253 2.102 250.000 ( 77 CA | 77 CB | 77 HB ) 102.218 108.278 -6.060 0.559 50.000 ( 77 CB | 77 CA | 77 C ) 114.425 109.075 5.350 2.179 250.000 ( 80 HN | 80 N | 80 CA ) 113.556 119.237 -5.681 0.491 50.000 ( 97 HN | 97 N | 97 CA ) 113.306 119.237 -5.930 0.536 50.000 ( 100 N | 100 CA | 100 HA ) 101.725 108.051 -6.326 0.610 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.603 109.283 -5.680 0.491 50.000 ( 121 HN | 121 N | 121 CA ) 111.660 119.237 -7.577 0.874 50.000 ( 121 CA | 121 CB | 121 HB2 ) 100.915 109.283 -8.369 1.067 50.000 ( 120 C | 121 N | 121 HN ) 124.812 119.249 5.563 0.471 50.000 ( 123 HN | 123 N | 123 CA ) 112.995 119.237 -6.242 0.593 50.000 ( 123 CB | 123 CG | 123 HG ) 101.471 109.249 -7.778 0.921 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 19 RMS deviation= 1.067 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06679 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 19.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 173.414 180.000 6.586 1.321 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.450 180.000 -5.550 0.938 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 172.877 180.000 7.123 1.546 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.667 180.000 5.333 0.866 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.617 180.000 -7.383 1.660 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 174.036 180.000 5.964 1.084 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.944 180.000 -5.056 0.779 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 173.799 180.000 6.201 1.171 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.496 180.000 6.504 1.289 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 173.679 180.000 6.321 1.217 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.258 180.000 5.742 1.004 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -173.183 180.000 -6.817 1.416 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -174.360 180.000 -5.640 0.969 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 13 RMS deviation= 1.153 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15280 (real) X-PLOR> evaluate ($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 false 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 true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) 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 5986 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5986 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 200446 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4386.058 grad(E)=2.401 E(BOND)=65.791 E(ANGL)=197.279 | | E(DIHE)=561.910 E(IMPR)=54.889 E(VDW )=-550.160 E(ELEC)=-4778.091 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=58.148 | | 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 | ------------------------------------------------------------------------------- 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 5986 ASSFIL: file /u/volkman/at3g51030/9valid/c79a/refined_input/refined_19.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5986 current= 0 HEAP: maximum use= 2767703 current use= 822672 X-PLOR: total CPU time= 3404.3299 s X-PLOR: entry time at 01:14:51 11-Sep-04 X-PLOR: exit time at 02:11:37 11-Sep-04